Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9748. 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 03-May-2019 ****************************************** %chk=H:\2nd Yr Inorganic Comp\Al2_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity pseudo=read gfinput ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Al2_1 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.82037 0. 0. Al -0.82037 0. 0. Br 0. 0.82358 0. Br 0. -0.82358 0. Cl -2.01284 0. -1.72132 Cl -2.01284 0. 1.72132 Cl 2.01284 0. -1.72132 Cl 2.01284 0. 1.72132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.1625 estimate D2E/DX2 ! ! R2 R(1,4) 1.1625 estimate D2E/DX2 ! ! R3 R(1,7) 2.094 estimate D2E/DX2 ! ! R4 R(1,8) 2.094 estimate D2E/DX2 ! ! R5 R(2,3) 1.1625 estimate D2E/DX2 ! ! R6 R(2,4) 1.1625 estimate D2E/DX2 ! ! R7 R(2,5) 2.094 estimate D2E/DX2 ! ! R8 R(2,6) 2.094 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.2236 estimate D2E/DX2 ! ! A2 A(3,1,7) 113.6962 estimate D2E/DX2 ! ! A3 A(3,1,8) 113.6962 estimate D2E/DX2 ! ! A4 A(4,1,7) 113.6962 estimate D2E/DX2 ! ! A5 A(4,1,8) 113.6962 estimate D2E/DX2 ! ! A6 A(7,1,8) 110.5741 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.2236 estimate D2E/DX2 ! ! A8 A(3,2,5) 113.6962 estimate D2E/DX2 ! ! A9 A(3,2,6) 113.6962 estimate D2E/DX2 ! ! A10 A(4,2,5) 113.6962 estimate D2E/DX2 ! ! A11 A(4,2,6) 113.6962 estimate D2E/DX2 ! ! A12 A(5,2,6) 110.5741 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.7764 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.7764 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,3,2) 116.1425 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -116.1425 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,4,2) -116.1425 estimate D2E/DX2 ! ! D6 D(8,1,4,2) 116.1425 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -116.1425 estimate D2E/DX2 ! ! D9 D(6,2,3,1) 116.1425 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 116.1425 estimate D2E/DX2 ! ! D12 D(6,2,4,1) -116.1425 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 0.820373 0.000000 0.000000 2 13 0 -0.820373 0.000000 0.000000 3 35 0 0.000000 0.823580 0.000000 4 35 0 0.000000 -0.823580 0.000000 5 17 0 -2.012844 0.000000 -1.721316 6 17 0 -2.012844 0.000000 1.721316 7 17 0 2.012844 0.000000 -1.721316 8 17 0 2.012844 0.000000 1.721316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.640745 0.000000 3 Br 1.162452 1.162452 0.000000 4 Br 1.162452 1.162452 1.647160 0.000000 5 Cl 3.315123 2.094019 2.773581 2.773581 0.000000 6 Cl 3.315123 2.094019 2.773581 2.773581 3.442632 7 Cl 2.094019 3.315123 2.773581 2.773581 4.025687 8 Cl 2.094019 3.315123 2.773581 2.773581 5.296968 6 7 8 6 Cl 0.000000 7 Cl 5.296968 0.000000 8 Cl 4.025687 3.442632 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 0.820373 0.000000 0.000000 2 13 0 -0.820373 0.000000 0.000000 3 35 0 0.000000 0.000000 0.823580 4 35 0 0.000000 0.000000 -0.823580 5 17 0 -2.012844 1.721316 0.000000 6 17 0 -2.012844 -1.721316 0.000000 7 17 0 2.012844 1.721316 0.000000 8 17 0 2.012844 -1.721316 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9690894 0.7117146 0.4967020 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 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 5 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 6 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 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 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 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 **** 5 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 **** 6 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 **** 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 498.5667052554 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 2326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 5.07D-04 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) (B1U) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B3G) (B2G) (AG) (B1G) (B2U) (B3U) (AG) (B1U) (B3U) (AU) (B2U) (B2G) (B1G) (B3G) (B1U) Virtual (AG) (B1G) (B2U) (AG) (AG) (B3U) (B1U) (B1U) (B2G) (AU) (B2U) (B3U) (B3U) (B1G) (AG) (B3G) (B3U) (B2U) (AG) (B2G) (B2G) (B1U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B1G) (B2U) (B3G) (B2G) (B1U) (B2U) (B1G) (B3U) (AG) (B3U) (B1U) (B2G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B1U) 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) = -562.715547905 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0567 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B3G) (B2G) (AG) (B1G) (B2U) (B3U) (AG) (B1U) (AU) (B3U) (B2U) (B1G) (B2G) (B3G) (B1U) Virtual (AG) (B2U) (B1G) (AG) (AG) (B3U) (B1U) (B1U) (B2G) (B2U) (B3U) (AU) (B1G) (B3U) (AG) (B3G) (B3U) (AG) (B2U) (B2G) (B2G) (B1U) (B1G) (AG) (B2U) (B3U) (AG) (AU) (B3G) (B3U) (B1G) (B2U) (B3G) (B2G) (B1U) (B2U) (B1G) (B3U) (AG) (B3U) (B1U) (B2G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -56.43672 -56.43635 -4.90785 -4.86011 -3.39916 Alpha occ. eigenvalues -- -3.38738 -3.37847 -3.32221 -3.29281 -3.28181 Alpha occ. eigenvalues -- -1.37771 -0.95360 -0.92565 -0.86965 -0.85208 Alpha occ. eigenvalues -- -0.83762 -0.80391 -0.70573 -0.64840 -0.56957 Alpha occ. eigenvalues -- -0.56199 -0.44664 -0.43544 -0.39479 -0.39274 Alpha occ. eigenvalues -- -0.39050 -0.36513 -0.36074 -0.35673 -0.34327 Alpha occ. eigenvalues -- -0.33956 -0.33699 -0.33625 -0.25783 Alpha virt. eigenvalues -- -0.01706 0.00879 0.01843 0.03224 0.03673 Alpha virt. eigenvalues -- 0.05082 0.06700 0.08211 0.08897 0.12807 Alpha virt. eigenvalues -- 0.13144 0.13554 0.14691 0.15214 0.18545 Alpha virt. eigenvalues -- 0.25158 0.29296 0.31714 0.31729 0.35718 Alpha virt. eigenvalues -- 0.39027 0.43083 0.50587 0.53799 0.55342 Alpha virt. eigenvalues -- 0.57545 0.66736 0.68767 0.69555 0.70189 Alpha virt. eigenvalues -- 0.75140 0.75571 0.78159 0.79191 0.79949 Alpha virt. eigenvalues -- 0.83284 0.84284 0.84348 0.90449 1.00757 Alpha virt. eigenvalues -- 1.39854 2.21302 3.64005 3.72561 8.97314 Alpha virt. eigenvalues -- 9.35998 9.87756 10.23013 20.71897 20.85036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 17.140455 -3.089117 0.218121 0.218121 0.074882 0.074882 2 Al -3.089117 17.140455 0.218121 0.218121 0.327200 0.327200 3 Br 0.218121 0.218121 6.408773 -2.018182 -0.040587 -0.040587 4 Br 0.218121 0.218121 -2.018182 6.408773 -0.040587 -0.040587 5 Cl 0.074882 0.327200 -0.040587 -0.040587 6.715710 -0.013757 6 Cl 0.074882 0.327200 -0.040587 -0.040587 -0.013757 6.715710 7 Cl 0.327200 0.074882 -0.040587 -0.040587 -0.000760 -0.000215 8 Cl 0.327200 0.074882 -0.040587 -0.040587 -0.000215 -0.000760 7 8 1 Al 0.327200 0.327200 2 Al 0.074882 0.074882 3 Br -0.040587 -0.040587 4 Br -0.040587 -0.040587 5 Cl -0.000760 -0.000215 6 Cl -0.000215 -0.000760 7 Cl 6.715710 -0.013757 8 Cl -0.013757 6.715710 Mulliken charges: 1 1 Al -2.291742 2 Al -2.291742 3 Br 2.335515 4 Br 2.335515 5 Cl -0.021886 6 Cl -0.021886 7 Cl -0.021886 8 Cl -0.021886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -2.291742 2 Al -2.291742 3 Br 2.335515 4 Br 2.335515 5 Cl -0.021886 6 Cl -0.021886 7 Cl -0.021886 8 Cl -0.021886 Electronic spatial extent (au): = 1030.6544 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= -111.6666 YY= -106.0963 ZZ= -95.4698 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2557 YY= -1.6854 ZZ= 8.9411 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= -1444.4628 YYYY= -983.9884 ZZZZ= -241.8914 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -422.7219 XXZZ= -270.5395 YYZZ= -200.4793 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.985667052554D+02 E-N=-2.309282548794D+03 KE= 5.324994783254D+02 Symmetry AG KE= 2.124427574934D+02 Symmetry B1G KE= 2.489859567576D+01 Symmetry B2G KE= 2.549000008344D+01 Symmetry B3G KE= 3.823711012340D+00 Symmetry AU KE= 1.737395728678D+00 Symmetry B1U KE= 2.748620322702D+01 Symmetry B2U KE= 2.742812960729D+01 Symmetry B3U KE= 2.091926854975D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2326. 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 5.502646261 0.000000000 0.000000000 2 13 -5.502646261 0.000000000 0.000000000 3 35 0.000000000 6.583895587 0.000000000 4 35 0.000000000 -6.583895587 0.000000000 5 17 -0.021333350 0.000000000 -0.020626547 6 17 -0.021333350 0.000000000 0.020626547 7 17 0.021333350 0.000000000 -0.020626547 8 17 0.021333350 0.000000000 0.020626547 ------------------------------------------------------------------- Cartesian Forces: Max 6.583895587 RMS 2.477037177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 4.289031028 RMS 1.476437388 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 --- 0.16611 0.19630 0.21273 0.21273 0.21273 Eigenvalues --- 0.21273 0.21673 0.21877 0.22168 0.25000 Eigenvalues --- 0.25720 0.25720 0.25720 0.25720 11.18053 Eigenvalues --- 12.35994 17.34000 17.34000 RFO step: Lambda=-3.64361615D+00 EMin= 1.66110206D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.04133399 RMS(Int)= 0.00131464 Iteration 2 RMS(Cart)= 0.00144751 RMS(Int)= 0.00009069 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00009068 ClnCor: largest displacement from symmetrization is 1.44D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19672 4.28903 0.00000 0.13713 0.13713 2.33385 R2 2.19672 4.28903 0.00000 0.13713 0.13713 2.33385 R3 3.95712 0.02910 0.00000 0.00501 0.00501 3.96213 R4 3.95712 0.02910 0.00000 0.00501 0.00501 3.96213 R5 2.19672 4.28903 0.00000 0.13713 0.13713 2.33385 R6 2.19672 4.28903 0.00000 0.13713 0.13713 2.33385 R7 3.95712 0.02910 0.00000 0.00501 0.00501 3.96213 R8 3.95712 0.02910 0.00000 0.00501 0.00501 3.96213 A1 1.57470 0.33546 0.00000 0.05788 0.05789 1.63259 A2 1.98437 -0.07317 0.00000 -0.01256 -0.01263 1.97174 A3 1.98437 -0.07317 0.00000 -0.01256 -0.01263 1.97174 A4 1.98437 -0.07317 0.00000 -0.01256 -0.01263 1.97174 A5 1.98437 -0.07317 0.00000 -0.01256 -0.01263 1.97174 A6 1.92988 -0.00230 0.00000 -0.00060 -0.00087 1.92902 A7 1.57470 0.33546 0.00000 0.05788 0.05789 1.63259 A8 1.98437 -0.07317 0.00000 -0.01256 -0.01263 1.97174 A9 1.98437 -0.07317 0.00000 -0.01256 -0.01263 1.97174 A10 1.98437 -0.07317 0.00000 -0.01256 -0.01263 1.97174 A11 1.98437 -0.07317 0.00000 -0.01256 -0.01263 1.97174 A12 1.92988 -0.00230 0.00000 -0.00060 -0.00087 1.92902 A13 1.56689 -0.33546 0.00000 -0.05788 -0.05789 1.50900 A14 1.56689 -0.33546 0.00000 -0.05788 -0.05789 1.50900 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.02707 0.06706 0.00000 0.01165 0.01155 2.03862 D3 -2.02707 -0.06706 0.00000 -0.01165 -0.01155 -2.03862 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.02707 -0.06706 0.00000 -0.01165 -0.01155 -2.03862 D6 2.02707 0.06706 0.00000 0.01165 0.01155 2.03862 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.02707 -0.06706 0.00000 -0.01165 -0.01155 -2.03862 D9 2.02707 0.06706 0.00000 0.01165 0.01155 2.03862 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.02707 0.06706 0.00000 0.01165 0.01155 2.03862 D12 -2.02707 -0.06706 0.00000 -0.01165 -0.01155 -2.03862 Item Value Threshold Converged? Maximum Force 4.289031 0.000450 NO RMS Force 1.476437 0.000300 NO Maximum Displacement 0.144134 0.001800 NO RMS Displacement 0.041040 0.001200 NO Predicted change in Energy=-1.790431D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.845897 0.000000 0.000000 2 13 0 -0.845897 0.000000 0.000000 3 35 0 0.000000 0.899852 0.000000 4 35 0 0.000000 -0.899852 0.000000 5 17 0 -2.040623 0.000000 -1.722976 6 17 0 -2.040623 0.000000 1.722976 7 17 0 2.040623 0.000000 -1.722976 8 17 0 2.040623 0.000000 1.722976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.691794 0.000000 3 Br 1.235021 1.235021 0.000000 4 Br 1.235021 1.235021 1.799705 0.000000 5 Cl 3.361643 2.096668 2.818248 2.818248 0.000000 6 Cl 3.361643 2.096668 2.818248 2.818248 3.445951 7 Cl 2.096668 3.361643 2.818248 2.818248 4.081247 8 Cl 2.096668 3.361643 2.818248 2.818248 5.341456 6 7 8 6 Cl 0.000000 7 Cl 5.341456 0.000000 8 Cl 4.081247 3.445951 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 0.845897 0.000000 0.000000 2 13 0 -0.845897 0.000000 0.000000 3 35 0 0.000000 0.000000 0.899852 4 35 0 0.000000 0.000000 -0.899852 5 17 0 -2.040623 1.722976 0.000000 6 17 0 -2.040623 -1.722976 0.000000 7 17 0 2.040623 1.722976 0.000000 8 17 0 2.040623 -1.722976 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9306373 0.6748465 0.4876695 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 483.4741525937 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 2322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 5.78D-04 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 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B3G) (B2G) (AG) (B1G) (B2U) (B3U) (AG) (B1U) (AU) (B3U) (B2U) (B1G) (B2G) (B3G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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. 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) = -564.847687875 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0657 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2322. 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 4.192916249 0.000000000 0.000000000 2 13 -4.192916249 0.000000000 0.000000000 3 35 0.000000000 5.022270563 0.000000000 4 35 0.000000000 -5.022270563 0.000000000 5 17 -0.021696040 0.000000000 -0.020544006 6 17 -0.021696040 0.000000000 0.020544006 7 17 0.021696040 0.000000000 -0.020544006 8 17 0.021696040 0.000000000 0.020544006 ------------------------------------------------------------------- Cartesian Forces: Max 5.022270563 RMS 1.888684150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 3.280423895 RMS 1.127115072 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.13D+00 DEPred=-1.79D+00 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0536D-01 Trust test= 1.19D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06083696 RMS(Int)= 0.02449023 Iteration 2 RMS(Cart)= 0.02180041 RMS(Int)= 0.00054602 Iteration 3 RMS(Cart)= 0.00011751 RMS(Int)= 0.00053813 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053813 ClnCor: largest displacement from symmetrization is 2.95D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33385 3.28042 0.27427 0.00000 0.27427 2.60812 R2 2.33385 3.28042 0.27427 0.00000 0.27427 2.60812 R3 3.96213 0.02925 0.01001 0.00000 0.01001 3.97214 R4 3.96213 0.02925 0.01001 0.00000 0.01001 3.97214 R5 2.33385 3.28042 0.27427 0.00000 0.27427 2.60812 R6 2.33385 3.28042 0.27427 0.00000 0.27427 2.60812 R7 3.96213 0.02925 0.01001 0.00000 0.01001 3.97214 R8 3.96213 0.02925 0.01001 0.00000 0.01001 3.97214 A1 1.63259 0.17552 0.11578 0.00000 0.11579 1.74838 A2 1.97174 -0.03732 -0.02527 0.00000 -0.02571 1.94603 A3 1.97174 -0.03732 -0.02527 0.00000 -0.02571 1.94603 A4 1.97174 -0.03732 -0.02527 0.00000 -0.02571 1.94603 A5 1.97174 -0.03732 -0.02527 0.00000 -0.02571 1.94603 A6 1.92902 -0.00737 -0.00173 0.00000 -0.00334 1.92567 A7 1.63259 0.17552 0.11578 0.00000 0.11579 1.74838 A8 1.97174 -0.03732 -0.02527 0.00000 -0.02571 1.94603 A9 1.97174 -0.03732 -0.02527 0.00000 -0.02571 1.94603 A10 1.97174 -0.03732 -0.02527 0.00000 -0.02571 1.94603 A11 1.97174 -0.03732 -0.02527 0.00000 -0.02571 1.94603 A12 1.92902 -0.00737 -0.00173 0.00000 -0.00334 1.92567 A13 1.50900 -0.17552 -0.11578 0.00000 -0.11579 1.39321 A14 1.50900 -0.17552 -0.11578 0.00000 -0.11579 1.39321 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.03862 0.03637 0.02310 0.00000 0.02247 2.06109 D3 -2.03862 -0.03637 -0.02310 0.00000 -0.02247 -2.06109 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03862 -0.03637 -0.02310 0.00000 -0.02247 -2.06109 D6 2.03862 0.03637 0.02310 0.00000 0.02247 2.06109 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.03862 -0.03637 -0.02310 0.00000 -0.02247 -2.06109 D9 2.03862 0.03637 0.02310 0.00000 0.02247 2.06109 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03862 0.03637 0.02310 0.00000 0.02247 2.06109 D12 -2.03862 -0.03637 -0.02310 0.00000 -0.02247 -2.06109 Item Value Threshold Converged? Maximum Force 3.280424 0.000450 NO RMS Force 1.127115 0.000300 NO Maximum Displacement 0.300019 0.001800 NO RMS Displacement 0.080612 0.001200 NO Predicted change in Energy=-2.502191D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.885533 0.000000 0.000000 2 13 0 -0.885533 0.000000 0.000000 3 35 0 0.000000 1.058615 0.000000 4 35 0 0.000000 -1.058615 0.000000 5 17 0 -2.086162 0.000000 -1.725326 6 17 0 -2.086162 0.000000 1.725326 7 17 0 2.086162 0.000000 -1.725326 8 17 0 2.086162 0.000000 1.725326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.771066 0.000000 3 Br 1.380158 1.380158 0.000000 4 Br 1.380158 1.380158 2.117231 0.000000 5 Cl 3.436236 2.101966 2.906800 2.906800 0.000000 6 Cl 3.436236 2.101966 2.906800 2.906800 3.450652 7 Cl 2.101966 3.436236 2.906800 2.906800 4.172324 8 Cl 2.101966 3.436236 2.906800 2.906800 5.414359 6 7 8 6 Cl 0.000000 7 Cl 5.414359 0.000000 8 Cl 4.172324 3.450652 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 0.885533 0.000000 0.000000 2 13 0 -0.885533 0.000000 0.000000 3 35 0 0.000000 0.000000 1.058615 4 35 0 0.000000 0.000000 -1.058615 5 17 0 -2.086162 1.725326 0.000000 6 17 0 -2.086162 -1.725326 0.000000 7 17 0 2.086162 1.725326 0.000000 8 17 0 2.086162 -1.725326 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8518728 0.6104008 0.4734505 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 458.3997774953 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 2314. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 6.70D-04 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 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2G) (B3G) (AG) (B1G) (B3U) (B2U) (AG) (B1U) (AU) (B3U) (B2U) (B2G) (B1G) (B3G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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. 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) = -567.676838247 A.U. after 14 cycles NFock= 14 Conv=0.60D-09 -V/T= 2.0799 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2314. 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 2.454545390 0.000000000 0.000000000 2 13 -2.454545390 0.000000000 0.000000000 3 35 0.000000000 2.939242919 0.000000000 4 35 0.000000000 -2.939242919 0.000000000 5 17 -0.020698697 0.000000000 -0.019360849 6 17 -0.020698697 0.000000000 0.019360849 7 17 0.020698697 0.000000000 -0.019360849 8 17 0.020698697 0.000000000 0.019360849 ------------------------------------------------------------------- Cartesian Forces: Max 2.939242919 RMS 1.105499456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.927956329 RMS 0.661390651 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68114. Iteration 1 RMS(Cart)= 0.07988743 RMS(Int)= 0.08580765 Iteration 2 RMS(Cart)= 0.06007759 RMS(Int)= 0.01707973 Iteration 3 RMS(Cart)= 0.01514685 RMS(Int)= 0.00158862 Iteration 4 RMS(Cart)= 0.00000840 RMS(Int)= 0.00158861 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00158861 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60812 1.92796 0.46109 0.00000 0.46109 3.06921 R2 2.60812 1.92796 0.46109 0.00000 0.46109 3.06921 R3 3.97214 0.02771 0.01683 0.00000 0.01683 3.98897 R4 3.97214 0.02771 0.01683 0.00000 0.01683 3.98897 R5 2.60812 1.92796 0.46109 0.00000 0.46109 3.06921 R6 2.60812 1.92796 0.46109 0.00000 0.46109 3.06921 R7 3.97214 0.02771 0.01683 0.00000 0.01683 3.98897 R8 3.97214 0.02771 0.01683 0.00000 0.01683 3.98897 A1 1.74838 -0.01611 0.19466 0.00000 0.19448 1.94287 A2 1.94603 0.00705 -0.04322 0.00000 -0.04464 1.90139 A3 1.94603 0.00705 -0.04322 0.00000 -0.04464 1.90139 A4 1.94603 0.00705 -0.04322 0.00000 -0.04464 1.90139 A5 1.94603 0.00705 -0.04322 0.00000 -0.04464 1.90139 A6 1.92567 -0.01151 -0.00562 0.00000 -0.01030 1.91537 A7 1.74838 -0.01611 0.19466 0.00000 0.19448 1.94287 A8 1.94603 0.00705 -0.04322 0.00000 -0.04464 1.90139 A9 1.94603 0.00705 -0.04322 0.00000 -0.04464 1.90139 A10 1.94603 0.00705 -0.04322 0.00000 -0.04464 1.90139 A11 1.94603 0.00705 -0.04322 0.00000 -0.04464 1.90139 A12 1.92567 -0.01151 -0.00562 0.00000 -0.01030 1.91537 A13 1.39321 0.01611 -0.19466 0.00000 -0.19448 1.19873 A14 1.39321 0.01611 -0.19466 0.00000 -0.19448 1.19873 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06109 0.00230 0.03778 0.00000 0.03599 2.09707 D3 -2.06109 -0.00230 -0.03778 0.00000 -0.03599 -2.09707 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.06109 -0.00230 -0.03778 0.00000 -0.03599 -2.09707 D6 2.06109 0.00230 0.03778 0.00000 0.03599 2.09707 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06109 -0.00230 -0.03778 0.00000 -0.03599 -2.09707 D9 2.06109 0.00230 0.03778 0.00000 0.03599 2.09707 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.06109 0.00230 0.03778 0.00000 0.03599 2.09707 D12 -2.06109 -0.00230 -0.03778 0.00000 -0.03599 -2.09707 Item Value Threshold Converged? Maximum Force 1.927956 0.000450 NO RMS Force 0.661391 0.000300 NO Maximum Displacement 0.533735 0.001800 NO RMS Displacement 0.133394 0.001200 NO Predicted change in Energy=-1.300026D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.916213 0.000000 0.000000 2 13 0 -0.916213 0.000000 0.000000 3 35 0 0.000000 1.341055 0.000000 4 35 0 0.000000 -1.341055 0.000000 5 17 0 -2.130839 0.000000 -1.726402 6 17 0 -2.130839 0.000000 1.726402 7 17 0 2.130839 0.000000 -1.726402 8 17 0 2.130839 0.000000 1.726402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.832425 0.000000 3 Br 1.624154 1.624154 0.000000 4 Br 1.624154 1.624154 2.682111 0.000000 5 Cl 3.502140 2.110872 3.052764 3.052764 0.000000 6 Cl 3.502140 2.110872 3.052764 3.052764 3.452804 7 Cl 2.110872 3.502140 3.052764 3.052764 4.261678 8 Cl 2.110872 3.502140 3.052764 3.052764 5.484866 6 7 8 6 Cl 0.000000 7 Cl 5.484866 0.000000 8 Cl 4.261678 3.452804 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 0.916213 0.000000 0.000000 2 13 0 -0.916213 0.000000 0.000000 3 35 0 0.000000 0.000000 1.341055 4 35 0 0.000000 0.000000 -1.341055 5 17 0 -2.130839 1.726402 0.000000 6 17 0 -2.130839 -1.726402 0.000000 7 17 0 2.130839 1.726402 0.000000 8 17 0 2.130839 -1.726402 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7211955 0.5241118 0.4605687 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 427.9161684896 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 2314. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 6.89D-04 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 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (B2U) (AG) (B1G) (B2U) (AG) (B3U) (B2G) (B3G) (AG) (B1U) (B1G) (B3U) (AG) (B2U) (B1U) (AU) (B3U) (B2G) (B2U) (B1G) (B3G) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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. 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) = -569.960215964 A.U. after 14 cycles NFock= 14 Conv=0.13D-08 -V/T= 2.0946 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2314. 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 1.050447700 0.000000000 0.000000000 2 13 -1.050447700 0.000000000 0.000000000 3 35 0.000000000 1.201831495 0.000000000 4 35 0.000000000 -1.201831495 0.000000000 5 17 -0.015457626 0.000000000 -0.016294367 6 17 -0.015457626 0.000000000 0.016294367 7 17 0.015457626 0.000000000 -0.016294367 8 17 0.015457626 0.000000000 0.016294367 ------------------------------------------------------------------- Cartesian Forces: Max 1.201831495 RMS 0.460873103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.801180651 RMS 0.279850795 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99958. Iteration 1 RMS(Cart)= 0.09355402 RMS(Int)= 0.08522971 Iteration 2 RMS(Cart)= 0.05664781 RMS(Int)= 0.01657525 Iteration 3 RMS(Cart)= 0.01388008 RMS(Int)= 0.00196405 Iteration 4 RMS(Cart)= 0.00000644 RMS(Int)= 0.00196405 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00196405 ClnCor: largest displacement from symmetrization is 4.11D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06921 0.80118 0.46089 0.00000 0.46089 3.53010 R2 3.06921 0.80118 0.46089 0.00000 0.46089 3.53010 R3 3.98897 0.02222 0.01682 0.00000 0.01682 4.00579 R4 3.98897 0.02222 0.01682 0.00000 0.01682 4.00579 R5 3.06921 0.80118 0.46089 0.00000 0.46089 3.53010 R6 3.06921 0.80118 0.46089 0.00000 0.46089 3.53010 R7 3.98897 0.02222 0.01682 0.00000 0.01682 4.00579 R8 3.98897 0.02222 0.01682 0.00000 0.01682 4.00579 A1 1.94287 -0.14101 0.19440 0.00000 0.19389 2.13676 A2 1.90139 0.03741 -0.04462 0.00000 -0.04657 1.85482 A3 1.90139 0.03741 -0.04462 0.00000 -0.04657 1.85482 A4 1.90139 0.03741 -0.04462 0.00000 -0.04657 1.85482 A5 1.90139 0.03741 -0.04462 0.00000 -0.04657 1.85482 A6 1.91537 -0.00818 -0.01030 0.00000 -0.01594 1.89943 A7 1.94287 -0.14101 0.19440 0.00000 0.19389 2.13676 A8 1.90139 0.03741 -0.04462 0.00000 -0.04657 1.85482 A9 1.90139 0.03741 -0.04462 0.00000 -0.04657 1.85482 A10 1.90139 0.03741 -0.04462 0.00000 -0.04657 1.85482 A11 1.90139 0.03741 -0.04462 0.00000 -0.04657 1.85482 A12 1.91537 -0.00818 -0.01030 0.00000 -0.01594 1.89943 A13 1.19873 0.14101 -0.19440 0.00000 -0.19389 1.00483 A14 1.19873 0.14101 -0.19440 0.00000 -0.19389 1.00483 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09707 -0.01715 0.03597 0.00000 0.03384 2.13091 D3 -2.09707 0.01715 -0.03597 0.00000 -0.03384 -2.13091 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.09707 0.01715 -0.03597 0.00000 -0.03384 -2.13091 D6 2.09707 -0.01715 0.03597 0.00000 0.03384 2.13091 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09707 0.01715 -0.03597 0.00000 -0.03384 -2.13091 D9 2.09707 -0.01715 0.03597 0.00000 0.03384 2.13091 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09707 -0.01715 0.03597 0.00000 0.03384 2.13091 D12 -2.09707 0.01715 -0.03597 0.00000 -0.03384 -2.13091 Item Value Threshold Converged? Maximum Force 0.801181 0.000450 NO RMS Force 0.279851 0.000300 NO Maximum Displacement 0.559626 0.001800 NO RMS Displacement 0.135961 0.001200 NO Predicted change in Energy=-2.557180D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.899549 0.000000 0.000000 2 13 0 -0.899549 0.000000 0.000000 3 35 0 0.000000 1.637197 0.000000 4 35 0 0.000000 -1.637197 0.000000 5 17 0 -2.133074 0.000000 -1.723909 6 17 0 -2.133074 0.000000 1.723909 7 17 0 2.133074 0.000000 -1.723909 8 17 0 2.133074 0.000000 1.723909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.799098 0.000000 3 Br 1.868048 1.868048 0.000000 4 Br 1.868048 1.868048 3.274394 0.000000 5 Cl 3.488361 2.119775 3.194101 3.194101 0.000000 6 Cl 3.488361 2.119775 3.194101 3.194101 3.447817 7 Cl 2.119775 3.488361 3.194101 3.194101 4.266147 8 Cl 2.119775 3.488361 3.194101 3.194101 5.485203 6 7 8 6 Cl 0.000000 7 Cl 5.485203 0.000000 8 Cl 4.266147 3.447817 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 0.899549 0.000000 0.000000 2 13 0 -0.899549 0.000000 0.000000 3 35 0 0.000000 0.000000 1.637197 4 35 0 0.000000 0.000000 -1.637197 5 17 0 -2.133074 1.723909 0.000000 6 17 0 -2.133074 -1.723909 0.000000 7 17 0 2.133074 1.723909 0.000000 8 17 0 2.133074 -1.723909 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6025326 0.4612006 0.4581163 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 408.4230048913 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 2314. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 6.01D-04 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 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3U) (AG) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2U) (B2G) (B3G) (B1U) (AG) (B1G) (B3U) (AG) (B2U) (B1U) (B3U) (AU) (B2G) (B3G) (B2U) (B1G) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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. 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) = -570.788031681 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.1018 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2314. 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 0.580463969 0.000000000 0.000000000 2 13 -0.580463969 0.000000000 0.000000000 3 35 0.000000000 0.457868633 0.000000000 4 35 0.000000000 -0.457868633 0.000000000 5 17 -0.007810269 0.000000000 -0.012719652 6 17 -0.007810269 0.000000000 0.012719652 7 17 0.007810269 0.000000000 -0.012719652 8 17 0.007810269 0.000000000 0.012719652 ------------------------------------------------------------------- Cartesian Forces: Max 0.580463969 RMS 0.213507940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.344163663 RMS 0.145225690 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99955. Iteration 1 RMS(Cart)= 0.10973017 RMS(Int)= 0.08518178 Iteration 2 RMS(Cart)= 0.05346694 RMS(Int)= 0.01652893 Iteration 3 RMS(Cart)= 0.01311264 RMS(Int)= 0.00195526 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00195526 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00195526 ClnCor: largest displacement from symmetrization is 4.08D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53010 0.34416 0.46069 0.00000 0.46069 3.99078 R2 3.53010 0.34416 0.46069 0.00000 0.46069 3.99078 R3 4.00579 0.01489 0.01682 0.00000 0.01682 4.02261 R4 4.00579 0.01489 0.01682 0.00000 0.01682 4.02261 R5 3.53010 0.34416 0.46069 0.00000 0.46069 3.99078 R6 3.53010 0.34416 0.46069 0.00000 0.46069 3.99078 R7 4.00579 0.01489 0.01682 0.00000 0.01682 4.02261 R8 4.00579 0.01489 0.01682 0.00000 0.01682 4.02261 A1 2.13676 -0.22742 0.19381 0.00000 0.19303 2.32978 A2 1.85482 0.06041 -0.04655 0.00000 -0.04868 1.80614 A3 1.85482 0.06041 -0.04655 0.00000 -0.04868 1.80614 A4 1.85482 0.06041 -0.04655 0.00000 -0.04868 1.80614 A5 1.85482 0.06041 -0.04655 0.00000 -0.04868 1.80614 A6 1.89943 0.00000 -0.01593 0.00000 -0.02130 1.87813 A7 2.13676 -0.22742 0.19381 0.00000 0.19303 2.32978 A8 1.85482 0.06041 -0.04655 0.00000 -0.04868 1.80614 A9 1.85482 0.06041 -0.04655 0.00000 -0.04868 1.80614 A10 1.85482 0.06041 -0.04655 0.00000 -0.04868 1.80614 A11 1.85482 0.06041 -0.04655 0.00000 -0.04868 1.80614 A12 1.89943 0.00000 -0.01593 0.00000 -0.02130 1.87813 A13 1.00483 0.22742 -0.19381 0.00000 -0.19303 0.81181 A14 1.00483 0.22742 -0.19381 0.00000 -0.19303 0.81181 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.13091 -0.02812 0.03383 0.00000 0.03178 2.16270 D3 -2.13091 0.02812 -0.03383 0.00000 -0.03178 -2.16270 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.13091 0.02812 -0.03383 0.00000 -0.03178 -2.16270 D6 2.13091 -0.02812 0.03383 0.00000 0.03178 2.16270 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.13091 0.02812 -0.03383 0.00000 -0.03178 -2.16270 D9 2.13091 -0.02812 0.03383 0.00000 0.03178 2.16270 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.13091 -0.02812 0.03383 0.00000 0.03178 2.16270 D12 -2.13091 0.02812 -0.03383 0.00000 -0.03178 -2.16270 Item Value Threshold Converged? Maximum Force 0.344164 0.000450 NO RMS Force 0.145226 0.000300 NO Maximum Displacement 0.572662 0.001800 NO RMS Displacement 0.144772 0.001200 NO Predicted change in Energy=-3.161318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.833856 0.000000 0.000000 2 13 0 -0.833856 0.000000 0.000000 3 35 0 0.000000 1.940237 0.000000 4 35 0 0.000000 -1.940237 0.000000 5 17 0 -2.090927 0.000000 -1.717854 6 17 0 -2.090927 0.000000 1.717854 7 17 0 2.090927 0.000000 -1.717854 8 17 0 2.090927 0.000000 1.717854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.667712 0.000000 3 Br 2.111832 2.111832 0.000000 4 Br 2.111832 2.111832 3.880474 0.000000 5 Cl 3.391957 2.128673 3.329792 3.329792 0.000000 6 Cl 3.391957 2.128673 3.329792 3.329792 3.435708 7 Cl 2.128673 3.391957 3.329792 3.329792 4.181854 8 Cl 2.128673 3.391957 3.329792 3.329792 5.412207 6 7 8 6 Cl 0.000000 7 Cl 5.412207 0.000000 8 Cl 4.181854 3.435708 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 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] New FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] 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 0.833856 0.000000 0.000000 2 13 0 -0.833856 0.000000 0.000000 3 35 0 0.000000 1.940237 0.000000 4 35 0 0.000000 -1.940237 0.000000 5 17 0 -2.090927 0.000000 -1.717854 6 17 0 -2.090927 0.000000 1.717854 7 17 0 2.090927 0.000000 -1.717854 8 17 0 2.090927 0.000000 1.717854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5018885 0.4759516 0.4065041 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 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 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 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 8 symmetry adapted basis functions of B1G symmetry. There are 10 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 12 symmetry adapted basis functions of B1U symmetry. There are 10 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 398.1677446629 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 2315. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 4.49D-04 NBF= 19 8 10 5 3 12 10 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 8 10 5 3 12 10 17 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707107 0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (B2G) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AU) (B1G) (B1U) (B3G) (B2G) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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. 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) = -570.970983423 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.1046 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2315. 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 0.547385714 0.000000000 0.000000000 2 13 -0.547385714 0.000000000 0.000000000 3 35 0.000000000 0.142858914 0.000000000 4 35 0.000000000 -0.142858914 0.000000000 5 17 -0.000198056 0.000000000 -0.009266774 6 17 -0.000198056 0.000000000 0.009266774 7 17 0.000198056 0.000000000 -0.009266774 8 17 0.000198056 0.000000000 0.009266774 ------------------------------------------------------------------- Cartesian Forces: Max 0.547385714 RMS 0.163353302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.379252015 RMS 0.153173673 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16611 0.17468 0.18745 0.21129 0.21139 Eigenvalues --- 0.23399 0.24053 0.24053 0.24053 0.24053 Eigenvalues --- 0.25720 0.25720 0.25720 0.25788 0.56288 Eigenvalues --- 9.15723 16.95259 17.34000 RFO step: Lambda=-7.30924579D-01 EMin= 1.66110206D-01 Quartic linear search produced a step of -0.06845. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.16766343 RMS(Int)= 0.00937312 Iteration 2 RMS(Cart)= 0.01508985 RMS(Int)= 0.00100084 Iteration 3 RMS(Cart)= 0.00010042 RMS(Int)= 0.00099803 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00099803 ClnCor: largest displacement from symmetrization is 2.10D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99078 0.17377 -0.03153 0.13495 0.10342 4.09420 R2 3.99078 0.17377 -0.03153 0.13495 0.10342 4.09420 R3 4.02261 0.00760 -0.00115 0.00699 0.00584 4.02845 R4 4.02261 0.00760 -0.00115 0.00699 0.00584 4.02845 R5 3.99078 0.17377 -0.03153 0.13495 0.10342 4.09420 R6 3.99078 0.17377 -0.03153 0.13495 0.10342 4.09420 R7 4.02261 0.00760 -0.00115 0.00699 0.00584 4.02845 R8 4.02261 0.00760 -0.00115 0.00699 0.00584 4.02845 A1 2.32978 -0.37925 -0.01321 -0.19856 -0.21177 2.11802 A2 1.80614 0.10441 0.00333 0.05443 0.05716 1.86330 A3 1.80614 0.10441 0.00333 0.05443 0.05716 1.86330 A4 1.80614 0.10441 0.00333 0.05443 0.05716 1.86330 A5 1.80614 0.10441 0.00333 0.05443 0.05716 1.86330 A6 1.87813 0.00847 0.00146 0.00587 0.00436 1.88250 A7 2.32978 -0.37925 -0.01321 -0.19856 -0.21177 2.11802 A8 1.80614 0.10441 0.00333 0.05443 0.05716 1.86330 A9 1.80614 0.10441 0.00333 0.05443 0.05716 1.86330 A10 1.80614 0.10441 0.00333 0.05443 0.05716 1.86330 A11 1.80614 0.10441 0.00333 0.05443 0.05716 1.86330 A12 1.87813 0.00847 0.00146 0.00587 0.00436 1.88250 A13 0.81181 0.37925 0.01321 0.19856 0.21177 1.02358 A14 0.81181 0.37925 0.01321 0.19856 0.21177 1.02358 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.16270 -0.04185 -0.00218 -0.02261 -0.02608 2.13662 D3 -2.16270 0.04185 0.00218 0.02261 0.02608 -2.13662 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.16270 0.04185 0.00218 0.02261 0.02608 -2.13662 D6 2.16270 -0.04185 -0.00218 -0.02261 -0.02608 2.13662 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16270 0.04185 0.00218 0.02261 0.02608 -2.13662 D9 2.16270 -0.04185 -0.00218 -0.02261 -0.02608 2.13662 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.16270 -0.04185 -0.00218 -0.02261 -0.02608 2.13662 D12 -2.16270 0.04185 0.00218 0.02261 0.02608 -2.13662 Item Value Threshold Converged? Maximum Force 0.379252 0.000450 NO RMS Force 0.153174 0.000300 NO Maximum Displacement 0.429321 0.001800 NO RMS Displacement 0.180896 0.001200 NO Predicted change in Energy=-4.048142D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.061043 0.000000 0.000000 2 13 0 -1.061043 0.000000 0.000000 3 35 0 0.000000 1.888958 0.000000 4 35 0 0.000000 -1.888958 0.000000 5 17 0 -2.316183 0.000000 -1.723090 6 17 0 -2.316183 0.000000 1.723090 7 17 0 2.316183 0.000000 -1.723090 8 17 0 2.316183 0.000000 1.723090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.122086 0.000000 3 Br 2.166558 2.166558 0.000000 4 Br 2.166558 2.166558 3.777916 0.000000 5 Cl 3.791397 2.131764 3.449914 3.449914 0.000000 6 Cl 3.791397 2.131764 3.449914 3.449914 3.446180 7 Cl 2.131764 3.791397 3.449914 3.449914 4.632365 8 Cl 2.131764 3.791397 3.449914 3.449914 5.773644 6 7 8 6 Cl 0.000000 7 Cl 5.773644 0.000000 8 Cl 4.632365 3.446180 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 1.061043 0.000000 0.000000 2 13 0 -1.061043 0.000000 0.000000 3 35 0 0.000000 1.888958 0.000000 4 35 0 0.000000 -1.888958 0.000000 5 17 0 -2.316183 0.000000 -1.723090 6 17 0 -2.316183 0.000000 1.723090 7 17 0 2.316183 0.000000 -1.723090 8 17 0 2.316183 0.000000 1.723090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5164927 0.4120706 0.3677278 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 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 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 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 8 symmetry adapted basis functions of B1G symmetry. There are 10 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 12 symmetry adapted basis functions of B1U symmetry. There are 10 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 374.4283938751 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 2301. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.40D-03 NBF= 19 8 10 5 3 12 10 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 8 10 5 3 12 10 17 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (AG) (B2U) (B1U) (B1G) (B2G) (B3U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B2U) (B3U) (B1U) (B1G) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AU) (B1G) (B1U) (B3G) (B2G) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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. 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) = -571.252070308 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.1072 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2301. 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 0.223738653 0.000000000 0.000000000 2 13 -0.223738653 0.000000000 0.000000000 3 35 0.000000000 0.099149848 0.000000000 4 35 0.000000000 -0.099149848 0.000000000 5 17 0.003199027 0.000000000 -0.005610492 6 17 0.003199027 0.000000000 0.005610492 7 17 -0.003199027 0.000000000 -0.005610492 8 17 -0.003199027 0.000000000 0.005610492 ------------------------------------------------------------------- Cartesian Forces: Max 0.223738653 RMS 0.070694825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122576121 RMS 0.056476885 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.81D-01 DEPred=-4.05D-01 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 8.4853D-01 1.5117D+00 Trust test= 6.94D-01 RLast= 5.04D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.997 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.21082728 RMS(Int)= 0.07743208 Iteration 2 RMS(Cart)= 0.16233602 RMS(Int)= 0.01031752 Iteration 3 RMS(Cart)= 0.00647088 RMS(Int)= 0.00666675 Iteration 4 RMS(Cart)= 0.00004498 RMS(Int)= 0.00666672 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00666672 ClnCor: largest displacement from symmetrization is 1.59D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09420 0.09644 0.20683 0.00000 0.20683 4.30104 R2 4.09420 0.09644 0.20683 0.00000 0.20683 4.30104 R3 4.02845 0.00265 0.01168 0.00000 0.01168 4.04013 R4 4.02845 0.00265 0.01168 0.00000 0.01168 4.04013 R5 4.09420 0.09644 0.20683 0.00000 0.20683 4.30104 R6 4.09420 0.09644 0.20683 0.00000 0.20683 4.30104 R7 4.02845 0.00265 0.01168 0.00000 0.01168 4.04013 R8 4.02845 0.00265 0.01168 0.00000 0.01168 4.04013 A1 2.11802 -0.12258 -0.42353 0.00000 -0.42198 1.69604 A2 1.86330 0.03074 0.11432 0.00000 0.11074 1.97404 A3 1.86330 0.03074 0.11432 0.00000 0.11074 1.97404 A4 1.86330 0.03074 0.11432 0.00000 0.11074 1.97404 A5 1.86330 0.03074 0.11432 0.00000 0.11074 1.97404 A6 1.88250 0.01025 0.00873 0.00000 -0.01102 1.87148 A7 2.11802 -0.12258 -0.42353 0.00000 -0.42198 1.69604 A8 1.86330 0.03074 0.11432 0.00000 0.11074 1.97404 A9 1.86330 0.03074 0.11432 0.00000 0.11074 1.97404 A10 1.86330 0.03074 0.11432 0.00000 0.11074 1.97404 A11 1.86330 0.03074 0.11432 0.00000 0.11074 1.97404 A12 1.88250 0.01025 0.00873 0.00000 -0.01102 1.87148 A13 1.02358 0.12258 0.42353 0.00000 0.42198 1.44556 A14 1.02358 0.12258 0.42353 0.00000 0.42198 1.44556 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.13662 -0.02045 -0.05215 0.00000 -0.06095 2.07567 D3 -2.13662 0.02045 0.05215 0.00000 0.06095 -2.07567 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.13662 0.02045 0.05215 0.00000 0.06095 -2.07567 D6 2.13662 -0.02045 -0.05215 0.00000 -0.06095 2.07567 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.13662 0.02045 0.05215 0.00000 0.06095 -2.07567 D9 2.13662 -0.02045 -0.05215 0.00000 -0.06095 2.07567 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.13662 -0.02045 -0.05215 0.00000 -0.06095 2.07567 D12 -2.13662 0.02045 0.05215 0.00000 0.06095 -2.07567 Item Value Threshold Converged? Maximum Force 0.122576 0.000450 NO RMS Force 0.056477 0.000300 NO Maximum Displacement 0.864756 0.001800 NO RMS Displacement 0.369373 0.001200 NO Predicted change in Energy=-2.474452D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.505513 0.000000 0.000000 2 13 0 -1.505513 0.000000 0.000000 3 35 0 0.000000 1.706942 0.000000 4 35 0 0.000000 -1.706942 0.000000 5 17 0 -2.773792 0.000000 -1.721126 6 17 0 -2.773792 0.000000 1.721126 7 17 0 2.773792 0.000000 -1.721126 8 17 0 2.773792 0.000000 1.721126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.011026 0.000000 3 Br 2.276010 2.276010 0.000000 4 Br 2.276010 2.276010 3.413884 0.000000 5 Cl 4.612454 2.137944 3.683727 3.683727 0.000000 6 Cl 4.612454 2.137944 3.683727 3.683727 3.442251 7 Cl 2.137944 4.612454 3.683727 3.683727 5.547584 8 Cl 2.137944 4.612454 3.683727 3.683727 6.528766 6 7 8 6 Cl 0.000000 7 Cl 6.528766 0.000000 8 Cl 5.547584 3.442251 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 1.505513 0.000000 0.000000 2 13 0 -1.505513 0.000000 0.000000 3 35 0 0.000000 1.706942 0.000000 4 35 0 0.000000 -1.706942 0.000000 5 17 0 -2.773792 0.000000 -1.721126 6 17 0 -2.773792 0.000000 1.721126 7 17 0 2.773792 0.000000 -1.721126 8 17 0 2.773792 0.000000 1.721126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5780846 0.3133451 0.3047421 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 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 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 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 8 symmetry adapted basis functions of B1G symmetry. There are 10 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 12 symmetry adapted basis functions of B1U symmetry. There are 10 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 342.4530806567 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 2246. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 7.32D-03 NBF= 19 8 10 5 3 12 10 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 8 10 5 3 12 10 17 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3U) (AG) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (B2G) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B2U) (B1G) (B1U) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AU) (B1G) (B3G) (B1U) (B2G) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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. 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) = -571.398557871 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.1090 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2246. 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 0.073295162 0.000000000 0.000000000 2 13 -0.073295162 0.000000000 0.000000000 3 35 0.000000000 0.052718095 0.000000000 4 35 0.000000000 -0.052718095 0.000000000 5 17 0.008544050 0.000000000 -0.000543413 6 17 0.008544050 0.000000000 0.000543413 7 17 -0.008544050 0.000000000 -0.000543413 8 17 -0.008544050 0.000000000 0.000543413 ------------------------------------------------------------------- Cartesian Forces: Max 0.073295162 RMS 0.026296341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038358182 RMS 0.014305442 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 ITU= 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.394 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.40678. Iteration 1 RMS(Cart)= 0.24346225 RMS(Int)= 0.13373171 Iteration 2 RMS(Cart)= 0.18309739 RMS(Int)= 0.05447937 Iteration 3 RMS(Cart)= 0.09882689 RMS(Int)= 0.01787860 Iteration 4 RMS(Cart)= 0.00448495 RMS(Int)= 0.01748741 Iteration 5 RMS(Cart)= 0.00002313 RMS(Int)= 0.01748741 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.01748741 ClnCor: largest displacement from symmetrization is 9.75D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30104 0.03836 0.29097 0.00000 0.29097 4.59201 R2 4.30104 0.03836 0.29097 0.00000 0.29097 4.59201 R3 4.04013 -0.00463 0.01643 0.00000 0.01643 4.05656 R4 4.04013 -0.00463 0.01643 0.00000 0.01643 4.05656 R5 4.30104 0.03836 0.29097 0.00000 0.29097 4.59201 R6 4.30104 0.03836 0.29097 0.00000 0.29097 4.59201 R7 4.04013 -0.00463 0.01643 0.00000 0.01643 4.05656 R8 4.04013 -0.00463 0.01643 0.00000 0.01643 4.05656 A1 1.69604 -0.00631 -0.59363 0.00000 -0.58191 1.11413 A2 1.97404 -0.00240 0.15579 0.00000 0.14910 2.12314 A3 1.97404 -0.00240 0.15579 0.00000 0.14910 2.12314 A4 1.97404 -0.00240 0.15579 0.00000 0.14910 2.12314 A5 1.97404 -0.00240 0.15579 0.00000 0.14910 2.12314 A6 1.87148 0.01356 -0.01550 0.00000 -0.06263 1.80885 A7 1.69604 -0.00631 -0.59363 0.00000 -0.58191 1.11413 A8 1.97404 -0.00240 0.15579 0.00000 0.14910 2.12314 A9 1.97404 -0.00240 0.15579 0.00000 0.14910 2.12314 A10 1.97404 -0.00240 0.15579 0.00000 0.14910 2.12314 A11 1.97404 -0.00240 0.15579 0.00000 0.14910 2.12314 A12 1.87148 0.01356 -0.01550 0.00000 -0.06263 1.80885 A13 1.44556 0.00631 0.59363 0.00000 0.58191 2.02746 A14 1.44556 0.00631 0.59363 0.00000 0.58191 2.02746 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.07567 -0.00719 -0.08574 0.00000 -0.11086 1.96481 D3 -2.07567 0.00719 0.08574 0.00000 0.11086 -1.96481 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.07567 0.00719 0.08574 0.00000 0.11086 -1.96481 D6 2.07567 -0.00719 -0.08574 0.00000 -0.11086 1.96481 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07567 0.00719 0.08574 0.00000 0.11086 -1.96481 D9 2.07567 -0.00719 -0.08574 0.00000 -0.11086 1.96481 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.07567 -0.00719 -0.08574 0.00000 -0.11086 1.96481 D12 -2.07567 0.00719 0.08574 0.00000 0.11086 -1.96481 Item Value Threshold Converged? Maximum Force 0.038358 0.000450 NO RMS Force 0.014305 0.000300 NO Maximum Displacement 1.163544 0.001800 NO RMS Displacement 0.512240 0.001200 NO Predicted change in Energy=-2.118900D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.062596 0.000000 0.000000 2 13 0 -2.062596 0.000000 0.000000 3 35 0 0.000000 1.284728 0.000000 4 35 0 0.000000 -1.284728 0.000000 5 17 0 -3.389513 0.000000 -1.687409 6 17 0 -3.389513 0.000000 1.687409 7 17 0 3.389513 0.000000 -1.687409 8 17 0 3.389513 0.000000 1.687409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.125191 0.000000 3 Br 2.429985 2.429985 0.000000 4 Br 2.429985 2.429985 2.569456 0.000000 5 Cl 5.707262 2.146639 3.998334 3.998334 0.000000 6 Cl 5.707262 2.146639 3.998334 3.998334 3.374818 7 Cl 2.146639 5.707262 3.998334 3.998334 6.779026 8 Cl 2.146639 5.707262 3.998334 3.998334 7.572621 6 7 8 6 Cl 0.000000 7 Cl 7.572621 0.000000 8 Cl 6.779026 3.374818 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 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] New FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] 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 2.062596 0.000000 0.000000 2 13 0 -2.062596 0.000000 0.000000 3 35 0 0.000000 0.000000 1.284728 4 35 0 0.000000 0.000000 -1.284728 5 17 0 -3.389513 1.687409 0.000000 6 17 0 -3.389513 -1.687409 0.000000 7 17 0 3.389513 1.687409 0.000000 8 17 0 3.389513 -1.687409 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7671349 0.2409907 0.2261356 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 316.2659980337 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 589 LenP2D= 2116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 2.53D-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 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 -0.707107 0.000000 0.000000 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (B3U) (AG) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B2U) (AG) (B1U) (B3U) (B3G) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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. 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) = -571.294717076 A.U. after 13 cycles NFock= 13 Conv=0.93D-09 -V/T= 2.1094 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 589 LenP2D= 2116. 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 0.019495934 0.000000000 0.000000000 2 13 -0.019495934 0.000000000 0.000000000 3 35 0.000000000 0.180623862 0.000000000 4 35 0.000000000 -0.180623862 0.000000000 5 17 0.016161605 0.000000000 0.001733765 6 17 0.016161605 0.000000000 -0.001733765 7 17 -0.016161605 0.000000000 0.001733765 8 17 -0.016161605 0.000000000 -0.001733765 ------------------------------------------------------------------- Cartesian Forces: Max 0.180623862 RMS 0.052862619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150130077 RMS 0.059624753 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 ITU= 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71576. Iteration 1 RMS(Cart)= 0.23616884 RMS(Int)= 0.06608495 Iteration 2 RMS(Cart)= 0.12959831 RMS(Int)= 0.00612088 Iteration 3 RMS(Cart)= 0.00466996 RMS(Int)= 0.00225122 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00225122 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00225122 ClnCor: largest displacement from symmetrization is 4.67D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59201 0.04230 -0.20826 0.00000 -0.20826 4.38374 R2 4.59201 0.04230 -0.20826 0.00000 -0.20826 4.38374 R3 4.05656 -0.01135 -0.01176 0.00000 -0.01176 4.04480 R4 4.05656 -0.01135 -0.01176 0.00000 -0.01176 4.04480 R5 4.59201 0.04230 -0.20826 0.00000 -0.20826 4.38374 R6 4.59201 0.04230 -0.20826 0.00000 -0.20826 4.38374 R7 4.05656 -0.01135 -0.01176 0.00000 -0.01176 4.04480 R8 4.05656 -0.01135 -0.01176 0.00000 -0.01176 4.04480 A1 1.11413 0.15013 0.41650 0.00000 0.41530 1.52943 A2 2.12314 -0.04056 -0.10672 0.00000 -0.10628 2.01686 A3 2.12314 -0.04056 -0.10672 0.00000 -0.10628 2.01686 A4 2.12314 -0.04056 -0.10672 0.00000 -0.10628 2.01686 A5 2.12314 -0.04056 -0.10672 0.00000 -0.10628 2.01686 A6 1.80885 0.02998 0.04483 0.00000 0.05103 1.85988 A7 1.11413 0.15013 0.41650 0.00000 0.41530 1.52943 A8 2.12314 -0.04056 -0.10672 0.00000 -0.10628 2.01686 A9 2.12314 -0.04056 -0.10672 0.00000 -0.10628 2.01686 A10 2.12314 -0.04056 -0.10672 0.00000 -0.10628 2.01686 A11 2.12314 -0.04056 -0.10672 0.00000 -0.10628 2.01686 A12 1.80885 0.02998 0.04483 0.00000 0.05103 1.85988 A13 2.02746 -0.15013 -0.41650 0.00000 -0.41530 1.61216 A14 2.02746 -0.15013 -0.41650 0.00000 -0.41530 1.61216 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.96481 0.03179 0.07935 0.00000 0.08266 2.04747 D3 -1.96481 -0.03179 -0.07935 0.00000 -0.08266 -2.04747 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.96481 -0.03179 -0.07935 0.00000 -0.08266 -2.04747 D6 1.96481 0.03179 0.07935 0.00000 0.08266 2.04747 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.96481 -0.03179 -0.07935 0.00000 -0.08266 -2.04747 D9 1.96481 0.03179 0.07935 0.00000 0.08266 2.04747 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.96481 0.03179 0.07935 0.00000 0.08266 2.04747 D12 -1.96481 -0.03179 -0.07935 0.00000 -0.08266 -2.04747 Item Value Threshold Converged? Maximum Force 0.150130 0.000450 NO RMS Force 0.059625 0.000300 NO Maximum Displacement 0.823725 0.001800 NO RMS Displacement 0.365498 0.001200 NO Predicted change in Energy=-5.589718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.673904 0.000000 0.000000 2 13 0 -1.673904 0.000000 0.000000 3 35 0 0.000000 1.606053 0.000000 4 35 0 0.000000 -1.606053 0.000000 5 17 0 -2.953617 0.000000 -1.715726 6 17 0 -2.953617 0.000000 1.715726 7 17 0 2.953617 0.000000 -1.715726 8 17 0 2.953617 0.000000 1.715726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347808 0.000000 3 Br 2.319777 2.319777 0.000000 4 Br 2.319777 2.319777 3.212107 0.000000 5 Cl 4.935348 2.140416 3.774516 3.774516 0.000000 6 Cl 4.935348 2.140416 3.774516 3.774516 3.431452 7 Cl 2.140416 4.935348 3.774516 3.774516 5.907233 8 Cl 2.140416 4.935348 3.774516 3.774516 6.831564 6 7 8 6 Cl 0.000000 7 Cl 6.831564 0.000000 8 Cl 5.907233 3.431452 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 1.673904 0.000000 0.000000 2 13 0 -1.673904 0.000000 0.000000 3 35 0 0.000000 0.000000 1.606053 4 35 0 0.000000 0.000000 -1.606053 5 17 0 -2.953617 1.715726 0.000000 6 17 0 -2.953617 -1.715726 0.000000 7 17 0 2.953617 1.715726 0.000000 8 17 0 2.953617 -1.715726 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6171599 0.2841476 0.2834101 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 333.2811249774 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 2217. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.18D-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 Lowest energy guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 -0.707107 0.000000 0.000000 Ang= -90.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B2U) (B3G) (B3U) (B2U) (B1U) (AG) (B2G) (B1G) (B1U) (AG) (B1G) (AU) (B2U) (B3G) (AG) (B1G) (B3U) (B2U) (B2G) (AG) (B3U) (B1U) (B1G) (B3U) (B2U) (AG) (B3U) (AG) Virtual (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B2U) (B3G) (B3U) (B2U) (B1U) (AG) (B2G) (B1G) (B1U) (AG) (B1G) (AU) (B2U) (B3G) (AG) (B1G) (B3U) (B2U) (B2G) (AG) (B3U) (B1U) (B1G) (B3U) (B2U) (AG) (B3U) (AG) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -571.405276687 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.1093 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2217. 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 0.052471785 0.000000000 0.000000000 2 13 -0.052471785 0.000000000 0.000000000 3 35 0.000000000 0.054242769 0.000000000 4 35 0.000000000 -0.054242769 0.000000000 5 17 0.010549301 0.000000000 0.000719413 6 17 0.010549301 0.000000000 -0.000719413 7 17 -0.010549301 0.000000000 0.000719413 8 17 -0.010549301 0.000000000 -0.000719413 ------------------------------------------------------------------- Cartesian Forces: Max 0.054242769 RMS 0.022209564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030096108 RMS 0.013380028 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 ITU= 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13040 0.16611 0.19650 0.21127 0.21127 Eigenvalues --- 0.21127 0.21127 0.21884 0.21898 0.22156 Eigenvalues --- 0.25720 0.25720 0.25720 0.25875 0.37284 Eigenvalues --- 15.33178 15.60417 17.34000 RFO step: Lambda=-1.62501810D-02 EMin= 1.30395853D-01 Quartic linear search produced a step of -0.18073. Iteration 1 RMS(Cart)= 0.06032485 RMS(Int)= 0.00092192 Iteration 2 RMS(Cart)= 0.00147445 RMS(Int)= 0.00019946 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00019946 ClnCor: largest displacement from symmetrization is 2.57D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38374 0.03010 -0.01495 0.08504 0.07009 4.45384 R2 4.38374 0.03010 -0.01495 0.08504 0.07009 4.45384 R3 4.04480 -0.00688 -0.00084 -0.02481 -0.02565 4.01915 R4 4.04480 -0.00688 -0.00084 -0.02481 -0.02565 4.01915 R5 4.38374 0.03010 -0.01495 0.08504 0.07009 4.45384 R6 4.38374 0.03010 -0.01495 0.08504 0.07009 4.45384 R7 4.04480 -0.00688 -0.00084 -0.02481 -0.02565 4.01915 R8 4.04480 -0.00688 -0.00084 -0.02481 -0.02565 4.01915 A1 1.52943 0.01641 0.03011 0.02109 0.05138 1.58081 A2 2.01686 -0.00881 -0.00774 -0.02333 -0.03072 1.98614 A3 2.01686 -0.00881 -0.00774 -0.02333 -0.03072 1.98614 A4 2.01686 -0.00881 -0.00774 -0.02333 -0.03072 1.98614 A5 2.01686 -0.00881 -0.00774 -0.02333 -0.03072 1.98614 A6 1.85988 0.01572 0.00210 0.05768 0.06012 1.92000 A7 1.52943 0.01641 0.03011 0.02109 0.05138 1.58081 A8 2.01686 -0.00881 -0.00774 -0.02333 -0.03072 1.98614 A9 2.01686 -0.00881 -0.00774 -0.02333 -0.03072 1.98614 A10 2.01686 -0.00881 -0.00774 -0.02333 -0.03072 1.98614 A11 2.01686 -0.00881 -0.00774 -0.02333 -0.03072 1.98614 A12 1.85988 0.01572 0.00210 0.05768 0.06012 1.92000 A13 1.61216 -0.01641 -0.03011 -0.02109 -0.05138 1.56078 A14 1.61216 -0.01641 -0.03011 -0.02109 -0.05138 1.56078 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.04747 -0.00320 0.00510 -0.02005 -0.01501 2.03246 D3 -2.04747 0.00320 -0.00510 0.02005 0.01501 -2.03246 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04747 0.00320 -0.00510 0.02005 0.01501 -2.03246 D6 2.04747 -0.00320 0.00510 -0.02005 -0.01501 2.03246 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.04747 0.00320 -0.00510 0.02005 0.01501 -2.03246 D9 2.04747 -0.00320 0.00510 -0.02005 -0.01501 2.03246 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.04747 -0.00320 0.00510 -0.02005 -0.01501 2.03246 D12 -2.04747 0.00320 -0.00510 0.02005 0.01501 -2.03246 Item Value Threshold Converged? Maximum Force 0.030096 0.000450 NO RMS Force 0.013380 0.000300 NO Maximum Displacement 0.142942 0.001800 NO RMS Displacement 0.061215 0.001200 NO Predicted change in Energy=-8.852080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.658193 0.000000 0.000000 2 13 0 -1.658193 0.000000 0.000000 3 35 0 0.000000 1.674880 0.000000 4 35 0 0.000000 -1.674880 0.000000 5 17 0 -2.877975 0.000000 -1.742292 6 17 0 -2.877975 0.000000 1.742292 7 17 0 2.877975 0.000000 -1.742292 8 17 0 2.877975 0.000000 1.742292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.316386 0.000000 3 Br 2.356868 2.356868 0.000000 4 Br 2.356868 2.356868 3.349761 0.000000 5 Cl 4.859259 2.126840 3.758130 3.758130 0.000000 6 Cl 4.859259 2.126840 3.758130 3.758130 3.484585 7 Cl 2.126840 4.859259 3.758130 3.758130 5.755949 8 Cl 2.126840 4.859259 3.758130 3.758130 6.728542 6 7 8 6 Cl 0.000000 7 Cl 6.728542 0.000000 8 Cl 5.755949 3.484585 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 1.658193 0.000000 0.000000 2 13 0 -1.658193 0.000000 0.000000 3 35 0 0.000000 0.000000 1.674880 4 35 0 0.000000 0.000000 -1.674880 5 17 0 -2.877975 1.742292 0.000000 6 17 0 -2.877975 -1.742292 0.000000 7 17 0 2.877975 1.742292 0.000000 8 17 0 2.877975 -1.742292 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5826564 0.2918682 0.2888382 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 333.4374150239 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 2227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-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 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B2U) (AG) (B3U) (B3G) (B1U) (B1G) (B2U) (B1U) (AG) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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. 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) = -571.418936321 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.1095 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2227. 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 0.037554715 0.000000000 0.000000000 2 13 -0.037554715 0.000000000 0.000000000 3 35 0.000000000 0.034008222 0.000000000 4 35 0.000000000 -0.034008222 0.000000000 5 17 0.006886497 0.000000000 -0.000408109 6 17 0.006886497 0.000000000 0.000408109 7 17 -0.006886497 0.000000000 -0.000408109 8 17 -0.006886497 0.000000000 0.000408109 ------------------------------------------------------------------- Cartesian Forces: Max 0.037554715 RMS 0.014894341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020449676 RMS 0.008534354 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 11 DE= -1.37D-02 DEPred=-8.85D-03 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.4270D+00 6.6697D-01 Trust test= 1.54D+00 RLast= 2.22D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09863 0.14541 0.16611 0.19590 0.21309 Eigenvalues --- 0.21309 0.21309 0.21309 0.21837 0.22145 Eigenvalues --- 0.25081 0.25720 0.25720 0.25720 0.27594 Eigenvalues --- 15.25119 15.80299 17.34000 RFO step: Lambda=-5.14804682D-03 EMin= 9.86252296D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10232299 RMS(Int)= 0.00457626 Iteration 2 RMS(Cart)= 0.00508130 RMS(Int)= 0.00040554 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00040554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040554 ClnCor: largest displacement from symmetrization is 5.21D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45384 0.02045 0.14019 0.05758 0.19777 4.65160 R2 4.45384 0.02045 0.14019 0.05758 0.19777 4.65160 R3 4.01915 -0.00362 -0.05131 -0.00051 -0.05182 3.96733 R4 4.01915 -0.00362 -0.05131 -0.00051 -0.05182 3.96733 R5 4.45384 0.02045 0.14019 0.05758 0.19777 4.65160 R6 4.45384 0.02045 0.14019 0.05758 0.19777 4.65160 R7 4.01915 -0.00362 -0.05131 -0.00051 -0.05182 3.96733 R8 4.01915 -0.00362 -0.05131 -0.00051 -0.05182 3.96733 A1 1.58081 0.00691 0.10276 -0.06630 0.03683 1.61764 A2 1.98614 -0.00511 -0.06144 0.00196 -0.05877 1.92737 A3 1.98614 -0.00511 -0.06144 0.00196 -0.05877 1.92737 A4 1.98614 -0.00511 -0.06144 0.00196 -0.05877 1.92737 A5 1.98614 -0.00511 -0.06144 0.00196 -0.05877 1.92737 A6 1.92000 0.01133 0.12024 0.04066 0.16136 2.08137 A7 1.58081 0.00691 0.10276 -0.06630 0.03683 1.61764 A8 1.98614 -0.00511 -0.06144 0.00196 -0.05877 1.92737 A9 1.98614 -0.00511 -0.06144 0.00196 -0.05877 1.92737 A10 1.98614 -0.00511 -0.06144 0.00196 -0.05877 1.92737 A11 1.98614 -0.00511 -0.06144 0.00196 -0.05877 1.92737 A12 1.92000 0.01133 0.12024 0.04066 0.16136 2.08137 A13 1.56078 -0.00691 -0.10276 0.06630 -0.03683 1.52396 A14 1.56078 -0.00691 -0.10276 0.06630 -0.03683 1.52396 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.03246 -0.00345 -0.03003 -0.03034 -0.06063 1.97182 D3 -2.03246 0.00345 0.03003 0.03034 0.06063 -1.97182 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03246 0.00345 0.03003 0.03034 0.06063 -1.97182 D6 2.03246 -0.00345 -0.03003 -0.03034 -0.06063 1.97182 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.03246 0.00345 0.03003 0.03034 0.06063 -1.97182 D9 2.03246 -0.00345 -0.03003 -0.03034 -0.06063 1.97182 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03246 -0.00345 -0.03003 -0.03034 -0.06063 1.97182 D12 -2.03246 0.00345 0.03003 0.03034 0.06063 -1.97182 Item Value Threshold Converged? Maximum Force 0.020450 0.000450 NO RMS Force 0.008534 0.000300 NO Maximum Displacement 0.221332 0.001800 NO RMS Displacement 0.102354 0.001200 NO Predicted change in Energy=-1.051199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.699322 0.000000 0.000000 2 13 0 -1.699322 0.000000 0.000000 3 35 0 0.000000 1.780842 0.000000 4 35 0 0.000000 -1.780842 0.000000 5 17 0 -2.760851 0.000000 -1.811274 6 17 0 -2.760851 0.000000 1.811274 7 17 0 2.760851 0.000000 -1.811274 8 17 0 2.760851 0.000000 1.811274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.398645 0.000000 3 Br 2.461523 2.461523 0.000000 4 Br 2.461523 2.461523 3.561683 0.000000 5 Cl 4.813923 2.099418 3.751587 3.751587 0.000000 6 Cl 4.813923 2.099418 3.751587 3.751587 3.622548 7 Cl 2.099418 4.813923 3.751587 3.751587 5.521702 8 Cl 2.099418 4.813923 3.751587 3.751587 6.603942 6 7 8 6 Cl 0.000000 7 Cl 6.603942 0.000000 8 Cl 5.521702 3.622548 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 1.699322 0.000000 0.000000 2 13 0 -1.699322 0.000000 0.000000 3 35 0 0.000000 0.000000 1.780842 4 35 0 0.000000 0.000000 -1.780842 5 17 0 -2.760851 1.811274 0.000000 6 17 0 -2.760851 -1.811274 0.000000 7 17 0 2.760851 1.811274 0.000000 8 17 0 2.760851 -1.811274 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5267361 0.3006612 0.2933877 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 330.4628165964 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 2214. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.06D-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 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1U) (B1G) (B3G) (B2U) (B1U) (AG) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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. 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) = -571.432385223 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.1098 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2214. 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 0.002895266 0.000000000 0.000000000 2 13 -0.002895266 0.000000000 0.000000000 3 35 0.000000000 0.003413656 0.000000000 4 35 0.000000000 -0.003413656 0.000000000 5 17 -0.000729814 0.000000000 -0.003056169 6 17 -0.000729814 0.000000000 0.003056169 7 17 0.000729814 0.000000000 -0.003056169 8 17 0.000729814 0.000000000 0.003056169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003413656 RMS 0.001820742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003005727 RMS 0.001549294 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.34D-02 DEPred=-1.05D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 1.4270D+00 1.5924D+00 Trust test= 1.28D+00 RLast= 5.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07669 0.14162 0.16611 0.19741 0.21346 Eigenvalues --- 0.21346 0.21346 0.21346 0.21988 0.22266 Eigenvalues --- 0.25657 0.25720 0.25720 0.25720 0.27252 Eigenvalues --- 15.38830 16.01330 17.34000 RFO step: Lambda=-3.46674116D-04 EMin= 7.66925367D-02 Quartic linear search produced a step of 0.13874. Iteration 1 RMS(Cart)= 0.01502174 RMS(Int)= 0.00014269 Iteration 2 RMS(Cart)= 0.00011382 RMS(Int)= 0.00005066 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005066 ClnCor: largest displacement from symmetrization is 5.80D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.65160 0.00274 0.02744 0.00814 0.03558 4.68718 R2 4.65160 0.00274 0.02744 0.00814 0.03558 4.68718 R3 3.96733 0.00301 -0.00719 0.01381 0.00662 3.97395 R4 3.96733 0.00301 -0.00719 0.01381 0.00662 3.97395 R5 4.65160 0.00274 0.02744 0.00814 0.03558 4.68718 R6 4.65160 0.00274 0.02744 0.00814 0.03558 4.68718 R7 3.96733 0.00301 -0.00719 0.01381 0.00662 3.97395 R8 3.96733 0.00301 -0.00719 0.01381 0.00662 3.97395 A1 1.61764 -0.00079 0.00511 -0.01187 -0.00681 1.61083 A2 1.92737 -0.00040 -0.00815 0.00074 -0.00745 1.91992 A3 1.92737 -0.00040 -0.00815 0.00074 -0.00745 1.91992 A4 1.92737 -0.00040 -0.00815 0.00074 -0.00745 1.91992 A5 1.92737 -0.00040 -0.00815 0.00074 -0.00745 1.91992 A6 2.08137 0.00173 0.02239 0.00497 0.02745 2.10882 A7 1.61764 -0.00079 0.00511 -0.01187 -0.00681 1.61083 A8 1.92737 -0.00040 -0.00815 0.00074 -0.00745 1.91992 A9 1.92737 -0.00040 -0.00815 0.00074 -0.00745 1.91992 A10 1.92737 -0.00040 -0.00815 0.00074 -0.00745 1.91992 A11 1.92737 -0.00040 -0.00815 0.00074 -0.00745 1.91992 A12 2.08137 0.00173 0.02239 0.00497 0.02745 2.10882 A13 1.52396 0.00079 -0.00511 0.01187 0.00681 1.53076 A14 1.52396 0.00079 -0.00511 0.01187 0.00681 1.53076 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.97182 -0.00085 -0.00841 -0.00408 -0.01241 1.95941 D3 -1.97182 0.00085 0.00841 0.00408 0.01241 -1.95941 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.97182 0.00085 0.00841 0.00408 0.01241 -1.95941 D6 1.97182 -0.00085 -0.00841 -0.00408 -0.01241 1.95941 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.97182 0.00085 0.00841 0.00408 0.01241 -1.95941 D9 1.97182 -0.00085 -0.00841 -0.00408 -0.01241 1.95941 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.97182 -0.00085 -0.00841 -0.00408 -0.01241 1.95941 D12 -1.97182 0.00085 0.00841 0.00408 0.01241 -1.95941 Item Value Threshold Converged? Maximum Force 0.003006 0.000450 NO RMS Force 0.001549 0.000300 NO Maximum Displacement 0.036085 0.001800 NO RMS Displacement 0.014979 0.001200 NO Predicted change in Energy=-2.986037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.718418 0.000000 0.000000 2 13 0 -1.718418 0.000000 0.000000 3 35 0 0.000000 1.788626 0.000000 4 35 0 0.000000 -1.788626 0.000000 5 17 0 -2.756720 0.000000 -1.828720 6 17 0 -2.756720 0.000000 1.828720 7 17 0 2.756720 0.000000 -1.828720 8 17 0 2.756720 0.000000 1.828720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.436836 0.000000 3 Br 2.480351 2.480351 0.000000 4 Br 2.480351 2.480351 3.577252 0.000000 5 Cl 4.834364 2.102924 3.760705 3.760705 0.000000 6 Cl 4.834364 2.102924 3.760705 3.760705 3.657440 7 Cl 2.102924 4.834364 3.760705 3.760705 5.513440 8 Cl 2.102924 4.834364 3.760705 3.760705 6.616259 6 7 8 6 Cl 0.000000 7 Cl 6.616259 0.000000 8 Cl 5.513440 3.657440 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 1.718418 0.000000 0.000000 2 13 0 -1.718418 0.000000 0.000000 3 35 0 0.000000 0.000000 1.788626 4 35 0 0.000000 0.000000 -1.788626 5 17 0 -2.756720 1.828720 0.000000 6 17 0 -2.756720 -1.828720 0.000000 7 17 0 2.756720 1.828720 0.000000 8 17 0 2.756720 -1.828720 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5195512 0.2990217 0.2925861 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 328.9513913785 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 1.09D-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 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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. 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) = -571.432797202 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.1099 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 -0.000366148 0.000000000 0.000000000 2 13 0.000366148 0.000000000 0.000000000 3 35 0.000000000 0.000293527 0.000000000 4 35 0.000000000 -0.000293527 0.000000000 5 17 -0.000599257 0.000000000 -0.001325616 6 17 -0.000599257 0.000000000 0.001325616 7 17 0.000599257 0.000000000 -0.001325616 8 17 0.000599257 0.000000000 0.001325616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325616 RMS 0.000609163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448645 RMS 0.000543396 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -4.12D-04 DEPred=-2.99D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 2.4000D+00 2.7835D-01 Trust test= 1.38D+00 RLast= 9.28D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06100 0.14036 0.16611 0.19810 0.21296 Eigenvalues --- 0.21296 0.21296 0.21296 0.22055 0.22307 Eigenvalues --- 0.23342 0.25720 0.25720 0.25720 0.26839 Eigenvalues --- 15.45482 16.01527 17.34000 RFO step: Lambda=-2.47322688D-05 EMin= 6.10027377D-02 Quartic linear search produced a step of 0.25493. Iteration 1 RMS(Cart)= 0.00490016 RMS(Int)= 0.00001349 Iteration 2 RMS(Cart)= 0.00000630 RMS(Int)= 0.00001208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001208 ClnCor: largest displacement from symmetrization is 3.03D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68718 0.00039 0.00907 -0.00205 0.00702 4.69420 R2 4.68718 0.00039 0.00907 -0.00205 0.00702 4.69420 R3 3.97395 0.00145 0.00169 0.00460 0.00629 3.98024 R4 3.97395 0.00145 0.00169 0.00460 0.00629 3.98024 R5 4.68718 0.00039 0.00907 -0.00205 0.00702 4.69420 R6 4.68718 0.00039 0.00907 -0.00205 0.00702 4.69420 R7 3.97395 0.00145 0.00169 0.00460 0.00629 3.98024 R8 3.97395 0.00145 0.00169 0.00460 0.00629 3.98024 A1 1.61083 -0.00041 -0.00174 -0.00204 -0.00379 1.60704 A2 1.91992 0.00000 -0.00190 0.00107 -0.00085 1.91906 A3 1.91992 0.00000 -0.00190 0.00107 -0.00085 1.91906 A4 1.91992 0.00000 -0.00190 0.00107 -0.00085 1.91906 A5 1.91992 0.00000 -0.00190 0.00107 -0.00085 1.91906 A6 2.10882 0.00025 0.00700 -0.00212 0.00488 2.11370 A7 1.61083 -0.00041 -0.00174 -0.00204 -0.00379 1.60704 A8 1.91992 0.00000 -0.00190 0.00107 -0.00085 1.91906 A9 1.91992 0.00000 -0.00190 0.00107 -0.00085 1.91906 A10 1.91992 0.00000 -0.00190 0.00107 -0.00085 1.91906 A11 1.91992 0.00000 -0.00190 0.00107 -0.00085 1.91906 A12 2.10882 0.00025 0.00700 -0.00212 0.00488 2.11370 A13 1.53076 0.00041 0.00174 0.00204 0.00379 1.53455 A14 1.53076 0.00041 0.00174 0.00204 0.00379 1.53455 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95941 -0.00017 -0.00316 0.00052 -0.00263 1.95678 D3 -1.95941 0.00017 0.00316 -0.00052 0.00263 -1.95678 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95941 0.00017 0.00316 -0.00052 0.00263 -1.95678 D6 1.95941 -0.00017 -0.00316 0.00052 -0.00263 1.95678 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95941 0.00017 0.00316 -0.00052 0.00263 -1.95678 D9 1.95941 -0.00017 -0.00316 0.00052 -0.00263 1.95678 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95941 -0.00017 -0.00316 0.00052 -0.00263 1.95678 D12 -1.95941 0.00017 0.00316 -0.00052 0.00263 -1.95678 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.011265 0.001800 NO RMS Displacement 0.004902 0.001200 NO Predicted change in Energy=-2.924015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.724379 0.000000 0.000000 2 13 0 -1.724379 0.000000 0.000000 3 35 0 0.000000 1.788042 0.000000 4 35 0 0.000000 -1.788042 0.000000 5 17 0 -2.759851 0.000000 -1.834146 6 17 0 -2.759851 0.000000 1.834146 7 17 0 2.759851 0.000000 -1.834146 8 17 0 2.759851 0.000000 1.834146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448758 0.000000 3 Br 2.484064 2.484064 0.000000 4 Br 2.484064 2.484064 3.576083 0.000000 5 Cl 4.844833 2.106252 3.765364 3.765364 0.000000 6 Cl 4.844833 2.106252 3.765364 3.765364 3.668292 7 Cl 2.106252 4.844833 3.765364 3.765364 5.519702 8 Cl 2.106252 4.844833 3.765364 3.765364 6.627479 6 7 8 6 Cl 0.000000 7 Cl 6.627479 0.000000 8 Cl 5.519702 3.668292 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 1.724379 0.000000 0.000000 2 13 0 -1.724379 0.000000 0.000000 3 35 0 0.000000 0.000000 1.788042 4 35 0 0.000000 0.000000 -1.788042 5 17 0 -2.759851 1.834146 0.000000 6 17 0 -2.759851 -1.834146 0.000000 7 17 0 2.759851 1.834146 0.000000 8 17 0 2.759851 -1.834146 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5182458 0.2979105 0.2920461 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 328.3827825133 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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. SCF Done: E(RB3LYP) = -571.432829952 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.1100 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 -0.000316309 0.000000000 0.000000000 2 13 0.000316309 0.000000000 0.000000000 3 35 0.000000000 -0.000112304 0.000000000 4 35 0.000000000 0.000112304 0.000000000 5 17 -0.000142100 0.000000000 -0.000230104 6 17 -0.000142100 0.000000000 0.000230104 7 17 0.000142100 0.000000000 -0.000230104 8 17 0.000142100 0.000000000 0.000230104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316309 RMS 0.000146897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270237 RMS 0.000096911 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -3.27D-05 DEPred=-2.92D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 2.4000D+00 6.8486D-02 Trust test= 1.12D+00 RLast= 2.28D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 0 0 0 1 0 Eigenvalues --- 0.06581 0.13639 0.16611 0.19832 0.20243 Eigenvalues --- 0.21276 0.21276 0.21276 0.21276 0.22076 Eigenvalues --- 0.22320 0.25720 0.25720 0.25720 0.26855 Eigenvalues --- 15.47538 16.00966 17.34000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-7.41194999D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10991 -0.10991 Iteration 1 RMS(Cart)= 0.00074721 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 5.79D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69420 -0.00005 0.00077 -0.00124 -0.00047 4.69373 R2 4.69420 -0.00005 0.00077 -0.00124 -0.00047 4.69373 R3 3.98024 0.00027 0.00069 0.00069 0.00138 3.98162 R4 3.98024 0.00027 0.00069 0.00069 0.00138 3.98162 R5 4.69420 -0.00005 0.00077 -0.00124 -0.00047 4.69373 R6 4.69420 -0.00005 0.00077 -0.00124 -0.00047 4.69373 R7 3.98024 0.00027 0.00069 0.00069 0.00138 3.98162 R8 3.98024 0.00027 0.00069 0.00069 0.00138 3.98162 A1 1.60704 -0.00006 -0.00042 -0.00004 -0.00046 1.60659 A2 1.91906 0.00002 -0.00009 0.00032 0.00022 1.91929 A3 1.91906 0.00002 -0.00009 0.00032 0.00022 1.91929 A4 1.91906 0.00002 -0.00009 0.00032 0.00022 1.91929 A5 1.91906 0.00002 -0.00009 0.00032 0.00022 1.91929 A6 2.11370 -0.00002 0.00054 -0.00096 -0.00042 2.11328 A7 1.60704 -0.00006 -0.00042 -0.00004 -0.00046 1.60659 A8 1.91906 0.00002 -0.00009 0.00032 0.00022 1.91929 A9 1.91906 0.00002 -0.00009 0.00032 0.00022 1.91929 A10 1.91906 0.00002 -0.00009 0.00032 0.00022 1.91929 A11 1.91906 0.00002 -0.00009 0.00032 0.00022 1.91929 A12 2.11370 -0.00002 0.00054 -0.00096 -0.00042 2.11328 A13 1.53455 0.00006 0.00042 0.00004 0.00046 1.53501 A14 1.53455 0.00006 0.00042 0.00004 0.00046 1.53501 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95678 0.00000 -0.00029 0.00038 0.00009 1.95687 D3 -1.95678 0.00000 0.00029 -0.00038 -0.00009 -1.95687 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95678 0.00000 0.00029 -0.00038 -0.00009 -1.95687 D6 1.95678 0.00000 -0.00029 0.00038 0.00009 1.95687 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95678 0.00000 0.00029 -0.00038 -0.00009 -1.95687 D9 1.95678 0.00000 -0.00029 0.00038 0.00009 1.95687 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95678 0.00000 -0.00029 0.00038 0.00009 1.95687 D12 -1.95678 0.00000 0.00029 -0.00038 -0.00009 -1.95687 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.001854 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-8.706039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.724615 0.000000 0.000000 2 13 0 -1.724615 0.000000 0.000000 3 35 0 0.000000 1.787468 0.000000 4 35 0 0.000000 -1.787468 0.000000 5 17 0 -2.760832 0.000000 -1.834564 6 17 0 -2.760832 0.000000 1.834564 7 17 0 2.760832 0.000000 -1.834564 8 17 0 2.760832 0.000000 1.834564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.449230 0.000000 3 Br 2.483815 2.483815 0.000000 4 Br 2.483815 2.483815 3.574936 0.000000 5 Cl 4.846118 2.106981 3.766014 3.766014 0.000000 6 Cl 4.846118 2.106981 3.766014 3.766014 3.669127 7 Cl 2.106981 4.846118 3.766014 3.766014 5.521664 8 Cl 2.106981 4.846118 3.766014 3.766014 6.629576 6 7 8 6 Cl 0.000000 7 Cl 6.629576 0.000000 8 Cl 5.521664 3.669127 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 1.724615 0.000000 0.000000 2 13 0 -1.724615 0.000000 0.000000 3 35 0 0.000000 0.000000 1.787468 4 35 0 0.000000 0.000000 -1.787468 5 17 0 -2.760832 1.834564 0.000000 6 17 0 -2.760832 -1.834564 0.000000 7 17 0 2.760832 1.834564 0.000000 8 17 0 2.760832 -1.834564 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5183040 0.2977323 0.2919655 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 328.3285846345 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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. SCF Done: E(RB3LYP) = -571.432830942 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.1100 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 -0.000073475 0.000000000 0.000000000 2 13 0.000073475 0.000000000 0.000000000 3 35 0.000000000 -0.000034963 0.000000000 4 35 0.000000000 0.000034963 0.000000000 5 17 -0.000018632 0.000000000 -0.000028977 6 17 -0.000018632 0.000000000 0.000028977 7 17 0.000018632 0.000000000 -0.000028977 8 17 0.000018632 0.000000000 0.000028977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073475 RMS 0.000027378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034394 RMS 0.000014689 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -9.90D-07 DEPred=-8.71D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.19D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 0 0 1 0 0 0 0 1 0 Eigenvalues --- 0.06136 0.13941 0.16611 0.18053 0.19833 Eigenvalues --- 0.21274 0.21274 0.21274 0.21274 0.22077 Eigenvalues --- 0.22320 0.25720 0.25720 0.25720 0.26889 Eigenvalues --- 15.47628 16.00829 17.34000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.11754294D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27092 -0.29914 0.02822 Iteration 1 RMS(Cart)= 0.00010032 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.73D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69373 -0.00003 -0.00033 -0.00003 -0.00035 4.69338 R2 4.69373 -0.00003 -0.00033 -0.00003 -0.00035 4.69338 R3 3.98162 0.00003 0.00020 0.00002 0.00021 3.98183 R4 3.98162 0.00003 0.00020 0.00002 0.00021 3.98183 R5 4.69373 -0.00003 -0.00033 -0.00003 -0.00035 4.69338 R6 4.69373 -0.00003 -0.00033 -0.00003 -0.00035 4.69338 R7 3.98162 0.00003 0.00020 0.00002 0.00021 3.98183 R8 3.98162 0.00003 0.00020 0.00002 0.00021 3.98183 A1 1.60659 0.00000 -0.00002 0.00006 0.00004 1.60663 A2 1.91929 0.00000 0.00008 -0.00003 0.00006 1.91934 A3 1.91929 0.00000 0.00008 -0.00003 0.00006 1.91934 A4 1.91929 0.00000 0.00008 -0.00003 0.00006 1.91934 A5 1.91929 0.00000 0.00008 -0.00003 0.00006 1.91934 A6 2.11328 0.00000 -0.00025 0.00005 -0.00020 2.11308 A7 1.60659 0.00000 -0.00002 0.00006 0.00004 1.60663 A8 1.91929 0.00000 0.00008 -0.00003 0.00006 1.91934 A9 1.91929 0.00000 0.00008 -0.00003 0.00006 1.91934 A10 1.91929 0.00000 0.00008 -0.00003 0.00006 1.91934 A11 1.91929 0.00000 0.00008 -0.00003 0.00006 1.91934 A12 2.11328 0.00000 -0.00025 0.00005 -0.00020 2.11308 A13 1.53501 0.00000 0.00002 -0.00006 -0.00004 1.53496 A14 1.53501 0.00000 0.00002 -0.00006 -0.00004 1.53496 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95687 0.00000 0.00010 -0.00001 0.00009 1.95696 D3 -1.95687 0.00000 -0.00010 0.00001 -0.00009 -1.95696 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95687 0.00000 -0.00010 0.00001 -0.00009 -1.95696 D6 1.95687 0.00000 0.00010 -0.00001 0.00009 1.95696 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95687 0.00000 -0.00010 0.00001 -0.00009 -1.95696 D9 1.95687 0.00000 0.00010 -0.00001 0.00009 1.95696 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95687 0.00000 0.00010 -0.00001 0.00009 1.95696 D12 -1.95687 0.00000 -0.00010 0.00001 -0.00009 -1.95696 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-3.273513D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4838 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4838 -DE/DX = 0.0 ! ! R3 R(1,7) 2.107 -DE/DX = 0.0 ! ! R4 R(1,8) 2.107 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4838 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4838 -DE/DX = 0.0 ! ! R7 R(2,5) 2.107 -DE/DX = 0.0 ! ! R8 R(2,6) 2.107 -DE/DX = 0.0 ! ! A1 A(3,1,4) 92.0505 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.967 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.967 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.967 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.967 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.0818 -DE/DX = 0.0 ! ! A7 A(3,2,4) 92.0505 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.967 -DE/DX = 0.0 ! ! A9 A(3,2,6) 109.967 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.967 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.967 -DE/DX = 0.0 ! ! A12 A(5,2,6) 121.0818 -DE/DX = 0.0 ! ! A13 A(1,3,2) 87.9495 -DE/DX = 0.0 ! ! A14 A(1,4,2) 87.9495 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) 112.1207 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -112.1207 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,4,2) -112.1207 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 112.1207 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -112.1207 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 112.1207 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 112.1207 -DE/DX = 0.0 ! ! D12 D(6,2,4,1) -112.1207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.724615 0.000000 0.000000 2 13 0 -1.724615 0.000000 0.000000 3 35 0 0.000000 1.787468 0.000000 4 35 0 0.000000 -1.787468 0.000000 5 17 0 -2.760832 0.000000 -1.834564 6 17 0 -2.760832 0.000000 1.834564 7 17 0 2.760832 0.000000 -1.834564 8 17 0 2.760832 0.000000 1.834564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.449230 0.000000 3 Br 2.483815 2.483815 0.000000 4 Br 2.483815 2.483815 3.574936 0.000000 5 Cl 4.846118 2.106981 3.766014 3.766014 0.000000 6 Cl 4.846118 2.106981 3.766014 3.766014 3.669127 7 Cl 2.106981 4.846118 3.766014 3.766014 5.521664 8 Cl 2.106981 4.846118 3.766014 3.766014 6.629576 6 7 8 6 Cl 0.000000 7 Cl 6.629576 0.000000 8 Cl 5.521664 3.669127 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 1.724615 0.000000 0.000000 2 13 0 -1.724615 0.000000 0.000000 3 35 0 0.000000 0.000000 1.787468 4 35 0 0.000000 0.000000 -1.787468 5 17 0 -2.760832 1.834564 0.000000 6 17 0 -2.760832 -1.834564 0.000000 7 17 0 2.760832 1.834564 0.000000 8 17 0 2.760832 -1.834564 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5183040 0.2977323 0.2919655 ********************************************************************** 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 -- -56.16740 -56.16739 -4.25842 -4.25841 -2.81204 Alpha occ. eigenvalues -- -2.81204 -2.81150 -2.81149 -2.80993 -2.80992 Alpha occ. eigenvalues -- -0.86076 -0.84231 -0.83336 -0.83269 -0.83078 Alpha occ. eigenvalues -- -0.83065 -0.49732 -0.48956 -0.43881 -0.42905 Alpha occ. eigenvalues -- -0.42056 -0.40782 -0.40655 -0.38833 -0.37747 Alpha occ. eigenvalues -- -0.37537 -0.36305 -0.36208 -0.35985 -0.35344 Alpha occ. eigenvalues -- -0.35221 -0.34686 -0.34348 -0.34017 Alpha virt. eigenvalues -- -0.07822 -0.07196 -0.03380 0.01401 0.01412 Alpha virt. eigenvalues -- 0.02453 0.02622 0.04411 0.09163 0.11482 Alpha virt. eigenvalues -- 0.14306 0.14545 0.16915 0.17984 0.19300 Alpha virt. eigenvalues -- 0.21625 0.33110 0.36665 0.37958 0.43348 Alpha virt. eigenvalues -- 0.44402 0.44644 0.45148 0.47224 0.48046 Alpha virt. eigenvalues -- 0.48243 0.51756 0.52531 0.56394 0.59036 Alpha virt. eigenvalues -- 0.60482 0.64120 0.68809 0.70570 0.71765 Alpha virt. eigenvalues -- 0.72288 0.72807 0.73469 0.76545 0.77245 Alpha virt. eigenvalues -- 0.79414 0.80550 0.80809 0.90267 7.96897 Alpha virt. eigenvalues -- 8.22417 9.28235 9.31367 19.00858 19.75504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.338553 -0.047225 0.211820 0.211820 -0.003336 -0.003336 2 Al -0.047225 11.338553 0.211820 0.211820 0.429262 0.429262 3 Br 0.211820 0.211820 6.795092 -0.046813 -0.014865 -0.014865 4 Br 0.211820 0.211820 -0.046813 6.795092 -0.014865 -0.014865 5 Cl -0.003336 0.429262 -0.014865 -0.014865 6.775335 -0.011178 6 Cl -0.003336 0.429262 -0.014865 -0.014865 -0.011178 6.775335 7 Cl 0.429262 -0.003336 -0.014865 -0.014865 0.000006 0.000000 8 Cl 0.429262 -0.003336 -0.014865 -0.014865 0.000000 0.000006 7 8 1 Al 0.429262 0.429262 2 Al -0.003336 -0.003336 3 Br -0.014865 -0.014865 4 Br -0.014865 -0.014865 5 Cl 0.000006 0.000000 6 Cl 0.000000 0.000006 7 Cl 6.775335 -0.011178 8 Cl -0.011178 6.775335 Mulliken charges: 1 1 Al 0.433180 2 Al 0.433180 3 Br -0.112462 4 Br -0.112462 5 Cl -0.160359 6 Cl -0.160359 7 Cl -0.160359 8 Cl -0.160359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.433180 2 Al 0.433180 3 Br -0.112462 4 Br -0.112462 5 Cl -0.160359 6 Cl -0.160359 7 Cl -0.160359 8 Cl -0.160359 Electronic spatial extent (au): = 1781.5476 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= -116.7747 YY= -114.9498 ZZ= -100.4792 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0401 YY= -4.2153 ZZ= 10.2554 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= -2918.7400 YYYY= -1126.3019 ZZZZ= -701.9214 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -722.8077 XXZZ= -557.2379 YYZZ= -306.8104 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.283285846345D+02 E-N=-1.983442895760D+03 KE= 5.148247462623D+02 Symmetry AG KE= 2.069750814826D+02 Symmetry B1G KE= 2.453944250633D+01 Symmetry B2G KE= 2.275611243698D+01 Symmetry B3G KE= 3.080781777910D+00 Symmetry AU KE= 1.734963145890D+00 Symmetry B1U KE= 2.374237058788D+01 Symmetry B2U KE= 2.580109133420D+01 Symmetry B3U KE= 2.061949029905D+02 1|1| IMPERIAL COLLEGE-SKLB-L4-008|FOpt|RB3LYP|Gen|Al2Br2Cl4|RLK3917|03 -May-2019|0||# opt freq b3lyp/gen geom=connectivity pseudo=read gfinpu t||Al2_1||0,1|Al,1.7246148485,0.,0.|Al,-1.7246148485,0.,0.|Br,0.,1.787 4679818,0.|Br,0.,-1.7874679818,0.|Cl,-2.7608320795,0.,-1.8345637413|Cl ,-2.7608320795,0.,1.8345637413|Cl,2.7608320795,0.,-1.8345637413|Cl,2.7 608320795,0.,1.8345637413||Version=EM64W-G09RevD.01|State=1-AG|HF=-571 .4328309|RMSD=1.197e-009|RMSF=2.738e-005|Dipole=0.,0.,0.|Quadrupole=-4 .4906746,7.6246175,-3.133943,0.,0.,0.|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1 ),SG"(Cl4)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 2 minutes 59.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 05:49:24 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" ----- Al2_1 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,1.7246148485,0.,0. Al,0,-1.7246148485,0.,0. Br,0,0.,1.7874679818,0. Br,0,0.,-1.7874679818,0. Cl,0,-2.7608320795,0.,-1.8345637413 Cl,0,-2.7608320795,0.,1.8345637413 Cl,0,2.7608320795,0.,-1.8345637413 Cl,0,2.7608320795,0.,1.8345637413 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4838 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.4838 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.107 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.107 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.4838 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.4838 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.107 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.107 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 92.0505 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 109.967 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 109.967 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 109.967 calculate D2E/DX2 analytically ! ! A5 A(4,1,8) 109.967 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 121.0818 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 92.0505 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 109.967 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 109.967 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 109.967 calculate D2E/DX2 analytically ! ! A11 A(4,2,6) 109.967 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 121.0818 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 87.9495 calculate D2E/DX2 analytically ! ! A14 A(1,4,2) 87.9495 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) 0.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,2) 112.1207 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,2) -112.1207 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) 0.0 calculate D2E/DX2 analytically ! ! D5 D(7,1,4,2) -112.1207 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,2) 112.1207 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,1) -112.1207 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,1) 112.1207 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) 0.0 calculate D2E/DX2 analytically ! ! D11 D(5,2,4,1) 112.1207 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,1) -112.1207 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.724615 0.000000 0.000000 2 13 0 -1.724615 0.000000 0.000000 3 35 0 0.000000 1.787468 0.000000 4 35 0 0.000000 -1.787468 0.000000 5 17 0 -2.760832 0.000000 -1.834564 6 17 0 -2.760832 0.000000 1.834564 7 17 0 2.760832 0.000000 -1.834564 8 17 0 2.760832 0.000000 1.834564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.449230 0.000000 3 Br 2.483815 2.483815 0.000000 4 Br 2.483815 2.483815 3.574936 0.000000 5 Cl 4.846118 2.106981 3.766014 3.766014 0.000000 6 Cl 4.846118 2.106981 3.766014 3.766014 3.669127 7 Cl 2.106981 4.846118 3.766014 3.766014 5.521664 8 Cl 2.106981 4.846118 3.766014 3.766014 6.629576 6 7 8 6 Cl 0.000000 7 Cl 6.629576 0.000000 8 Cl 5.521664 3.669127 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 1.724615 0.000000 0.000000 2 13 0 -1.724615 0.000000 0.000000 3 35 0 0.000000 0.000000 1.787468 4 35 0 0.000000 0.000000 -1.787468 5 17 0 -2.760832 1.834564 0.000000 6 17 0 -2.760832 -1.834564 0.000000 7 17 0 2.760832 1.834564 0.000000 8 17 0 2.760832 -1.834564 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5183040 0.2977323 0.2919655 Basis read from chk: "H:\2nd Yr Inorganic Comp\Al2_1.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 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 **** 5 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 **** 6 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 **** 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 328.3285846345 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. SCF Done: E(RB3LYP) = -571.432830942 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.1100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 84 NOA= 34 NOB= 34 NVA= 50 NVB= 50 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=7293647. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.42D-14 8.33D-09 XBig12= 8.90D+01 3.55D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.42D-14 8.33D-09 XBig12= 8.03D+00 8.66D-01. 12 vectors produced by pass 2 Test12= 1.42D-14 8.33D-09 XBig12= 1.05D-01 1.08D-01. 12 vectors produced by pass 3 Test12= 1.42D-14 8.33D-09 XBig12= 6.78D-04 5.89D-03. 12 vectors produced by pass 4 Test12= 1.42D-14 8.33D-09 XBig12= 1.97D-06 3.86D-04. 12 vectors produced by pass 5 Test12= 1.42D-14 8.33D-09 XBig12= 6.31D-09 1.94D-05. 5 vectors produced by pass 6 Test12= 1.42D-14 8.33D-09 XBig12= 1.54D-11 7.75D-07. 3 vectors produced by pass 7 Test12= 1.42D-14 8.33D-09 XBig12= 2.45D-14 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 96.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -56.16740 -56.16739 -4.25842 -4.25841 -2.81204 Alpha occ. eigenvalues -- -2.81204 -2.81150 -2.81149 -2.80993 -2.80992 Alpha occ. eigenvalues -- -0.86076 -0.84231 -0.83336 -0.83269 -0.83078 Alpha occ. eigenvalues -- -0.83065 -0.49732 -0.48956 -0.43881 -0.42905 Alpha occ. eigenvalues -- -0.42056 -0.40782 -0.40655 -0.38833 -0.37747 Alpha occ. eigenvalues -- -0.37537 -0.36305 -0.36208 -0.35985 -0.35344 Alpha occ. eigenvalues -- -0.35221 -0.34686 -0.34348 -0.34017 Alpha virt. eigenvalues -- -0.07822 -0.07196 -0.03380 0.01401 0.01412 Alpha virt. eigenvalues -- 0.02453 0.02622 0.04411 0.09163 0.11482 Alpha virt. eigenvalues -- 0.14306 0.14545 0.16915 0.17984 0.19300 Alpha virt. eigenvalues -- 0.21625 0.33110 0.36665 0.37958 0.43348 Alpha virt. eigenvalues -- 0.44402 0.44644 0.45148 0.47224 0.48046 Alpha virt. eigenvalues -- 0.48243 0.51756 0.52531 0.56394 0.59036 Alpha virt. eigenvalues -- 0.60482 0.64120 0.68809 0.70570 0.71765 Alpha virt. eigenvalues -- 0.72288 0.72807 0.73469 0.76545 0.77245 Alpha virt. eigenvalues -- 0.79414 0.80550 0.80809 0.90267 7.96897 Alpha virt. eigenvalues -- 8.22417 9.28235 9.31367 19.00858 19.75504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.338553 -0.047225 0.211820 0.211820 -0.003336 -0.003336 2 Al -0.047225 11.338553 0.211820 0.211820 0.429262 0.429262 3 Br 0.211820 0.211820 6.795092 -0.046813 -0.014865 -0.014865 4 Br 0.211820 0.211820 -0.046813 6.795092 -0.014865 -0.014865 5 Cl -0.003336 0.429262 -0.014865 -0.014865 6.775335 -0.011178 6 Cl -0.003336 0.429262 -0.014865 -0.014865 -0.011178 6.775335 7 Cl 0.429262 -0.003336 -0.014865 -0.014865 0.000006 0.000000 8 Cl 0.429262 -0.003336 -0.014865 -0.014865 0.000000 0.000006 7 8 1 Al 0.429262 0.429262 2 Al -0.003336 -0.003336 3 Br -0.014865 -0.014865 4 Br -0.014865 -0.014865 5 Cl 0.000006 0.000000 6 Cl 0.000000 0.000006 7 Cl 6.775335 -0.011178 8 Cl -0.011178 6.775335 Mulliken charges: 1 1 Al 0.433180 2 Al 0.433180 3 Br -0.112462 4 Br -0.112462 5 Cl -0.160359 6 Cl -0.160359 7 Cl -0.160359 8 Cl -0.160359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.433180 2 Al 0.433180 3 Br -0.112462 4 Br -0.112462 5 Cl -0.160359 6 Cl -0.160359 7 Cl -0.160359 8 Cl -0.160359 APT charges: 1 1 Al 1.860014 2 Al 1.860014 3 Br -0.671338 4 Br -0.671338 5 Cl -0.594338 6 Cl -0.594338 7 Cl -0.594338 8 Cl -0.594338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.860014 2 Al 1.860014 3 Br -0.671338 4 Br -0.671338 5 Cl -0.594338 6 Cl -0.594338 7 Cl -0.594338 8 Cl -0.594338 Electronic spatial extent (au): = 1781.5476 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= -116.7747 YY= -114.9498 ZZ= -100.4792 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0401 YY= -4.2153 ZZ= 10.2554 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= -2918.7400 YYYY= -1126.3019 ZZZZ= -701.9214 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -722.8077 XXZZ= -557.2379 YYZZ= -306.8104 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.283285846345D+02 E-N=-1.983442895873D+03 KE= 5.148247462632D+02 Symmetry AG KE= 2.069750814833D+02 Symmetry B1G KE= 2.453944250409D+01 Symmetry B2G KE= 2.275611243712D+01 Symmetry B3G KE= 3.080781778811D+00 Symmetry AU KE= 1.734963144381D+00 Symmetry B1U KE= 2.374237058726D+01 Symmetry B2U KE= 2.580109133423D+01 Symmetry B3U KE= 2.061949029941D+02 Exact polarizability: 113.443 0.000 95.951 0.000 0.000 81.028 Approx polarizability: 135.650 0.000 132.678 0.000 0.000 112.610 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5130 -1.5345 -0.0024 -0.0020 -0.0019 1.9565 Low frequencies --- 16.6689 62.3371 84.7970 Diagonal vibrational polarizability: 105.8031218 88.5262065 57.1928691 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U AU B3G Frequencies -- 16.6689 62.3371 84.7968 Red. masses -- 41.0371 34.9689 47.8288 Frc consts -- 0.0067 0.0801 0.2026 IR Inten -- 0.5785 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 5 17 -0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 17 0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 8 17 -0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 5 6 AG B1U B1G Frequencies -- 86.7493 105.9384 110.1874 Red. masses -- 36.0918 44.2691 32.7327 Frc consts -- 0.1600 0.2927 0.2342 IR Inten -- 0.0000 6.9243 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.00 0.00 0.00 0.00 0.15 0.00 -0.37 0.00 2 13 0.20 0.00 0.00 0.00 0.00 0.15 0.00 0.37 0.00 3 35 0.00 0.00 0.14 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 -0.14 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 6 17 0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 7 17 -0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 8 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 7 8 9 B3U B2G B2U Frequencies -- 124.6955 132.6630 137.4553 Red. masses -- 40.8750 46.9720 39.3176 Frc consts -- 0.3745 0.4871 0.4377 IR Inten -- 9.9361 0.0000 7.2761 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 3 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 4 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 5 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 6 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 7 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 8 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 10 11 12 AG B2G B3U Frequencies -- 162.6172 201.7426 241.0211 Red. masses -- 53.2324 30.9605 37.2317 Frc consts -- 0.8294 0.7424 1.2743 IR Inten -- 0.0000 0.0000 96.1360 Atom AN X Y Z X Y Z X Y Z 1 13 -0.30 0.00 0.00 0.00 0.00 0.68 0.46 0.00 0.00 2 13 0.30 0.00 0.00 0.00 0.00 -0.68 0.46 0.00 0.00 3 35 0.00 0.00 0.47 0.20 0.00 0.00 -0.25 0.00 0.00 4 35 0.00 0.00 -0.47 -0.20 0.00 0.00 -0.25 0.00 0.00 5 17 -0.14 -0.27 0.00 0.00 0.00 0.02 0.11 -0.32 0.00 6 17 -0.14 0.27 0.00 0.00 0.00 0.02 0.11 0.32 0.00 7 17 0.14 -0.27 0.00 0.00 0.00 -0.02 0.11 0.32 0.00 8 17 0.14 0.27 0.00 0.00 0.00 -0.02 0.11 -0.32 0.00 13 14 15 AG B1U B3U Frequencies -- 246.1800 346.4823 464.2971 Red. masses -- 37.0007 30.3093 30.4363 Frc consts -- 1.3212 2.1438 3.8658 IR Inten -- 0.0000 181.0670 353.0267 Atom AN X Y Z X Y Z X Y Z 1 13 0.43 0.00 0.00 0.00 0.00 0.68 0.54 0.00 0.00 2 13 -0.43 0.00 0.00 0.00 0.00 0.68 0.54 0.00 0.00 3 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.03 0.00 0.00 4 35 0.00 0.00 -0.24 0.00 0.00 -0.18 -0.03 0.00 0.00 5 17 -0.11 0.34 0.00 0.00 0.00 -0.06 -0.17 0.28 0.00 6 17 -0.11 -0.34 0.00 0.00 0.00 -0.06 -0.17 -0.28 0.00 7 17 0.11 0.34 0.00 0.00 0.00 -0.06 -0.17 -0.28 0.00 8 17 0.11 -0.34 0.00 0.00 0.00 -0.06 -0.17 0.28 0.00 16 17 18 AG B1G B2U Frequencies -- 490.4342 599.5130 607.2150 Red. masses -- 29.9327 29.1474 29.0891 Frc consts -- 4.2419 6.1723 6.3193 IR Inten -- 0.0000 0.0000 303.2418 Atom AN X Y Z X Y Z X Y Z 1 13 0.57 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.57 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 0.16 -0.25 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 6 17 0.16 0.25 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 7 17 -0.16 -0.25 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 8 17 -0.16 0.25 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3482.012576061.624566181.35061 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02487 0.01429 0.01401 Rotational constants (GHZ): 0.51830 0.29773 0.29197 Zero-point vibrational energy 25247.2 (Joules/Mol) 6.03421 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.98 89.69 122.00 124.81 152.42 (Kelvin) 158.53 179.41 190.87 197.77 233.97 290.26 346.78 354.20 498.51 668.02 705.62 862.56 873.65 Zero-point correction= 0.009616 (Hartree/Particle) Thermal correction to Energy= 0.022491 Thermal correction to Enthalpy= 0.023435 Thermal correction to Gibbs Free Energy= -0.033537 Sum of electronic and zero-point Energies= -571.423215 Sum of electronic and thermal Energies= -571.410340 Sum of electronic and thermal Enthalpies= -571.409396 Sum of electronic and thermal Free Energies= -571.466368 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.113 36.993 119.907 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.479 Vibrational 12.336 31.032 45.962 Vibration 1 0.593 1.986 6.996 Vibration 2 0.597 1.972 4.382 Vibration 3 0.601 1.960 3.777 Vibration 4 0.601 1.958 3.732 Vibration 5 0.605 1.944 3.342 Vibration 6 0.606 1.941 3.266 Vibration 7 0.610 1.928 3.026 Vibration 8 0.613 1.921 2.907 Vibration 9 0.614 1.916 2.839 Vibration 10 0.623 1.888 2.519 Vibration 11 0.639 1.837 2.117 Vibration 12 0.658 1.778 1.795 Vibration 13 0.661 1.769 1.758 Vibration 14 0.724 1.582 1.182 Vibration 15 0.822 1.329 0.754 Vibration 16 0.846 1.271 0.682 Vibration 17 0.958 1.033 0.450 Vibration 18 0.966 1.017 0.437 Q Log10(Q) Ln(Q) Total Bot 0.266567D+16 15.425807 35.519232 Total V=0 0.706173D+20 19.848911 45.703806 Vib (Bot) 0.100601D+02 1.002601 2.308574 Vib (Bot) 1 0.124285D+02 1.094419 2.519993 Vib (Bot) 2 0.331176D+01 0.520059 1.197480 Vib (Bot) 3 0.242681D+01 0.385036 0.886579 Vib (Bot) 4 0.237143D+01 0.375010 0.863491 Vib (Bot) 5 0.193495D+01 0.286670 0.660081 Vib (Bot) 6 0.185868D+01 0.269206 0.619869 Vib (Bot) 7 0.163704D+01 0.214058 0.492888 Vib (Bot) 8 0.153568D+01 0.186301 0.428974 Vib (Bot) 9 0.148029D+01 0.170348 0.392240 Vib (Bot) 10 0.124219D+01 0.094189 0.216877 Vib (Bot) 11 0.987705D+00 -0.005373 -0.012372 Vib (Bot) 12 0.813163D+00 -0.089822 -0.206823 Vib (Bot) 13 0.794227D+00 -0.100056 -0.230386 Vib (Bot) 14 0.533705D+00 -0.272699 -0.627912 Vib (Bot) 15 0.365030D+00 -0.437672 -1.007776 Vib (Bot) 16 0.337952D+00 -0.471145 -1.084852 Vib (Bot) 17 0.249193D+00 -0.603464 -1.389527 Vib (Bot) 18 0.244083D+00 -0.612463 -1.410248 Vib (V=0) 0.266505D+06 5.425705 12.493148 Vib (V=0) 1 0.129386D+02 1.111886 2.560212 Vib (V=0) 2 0.384929D+01 0.585381 1.347889 Vib (V=0) 3 0.297779D+01 0.473893 1.091180 Vib (V=0) 4 0.292356D+01 0.465913 1.072803 Vib (V=0) 5 0.249851D+01 0.397681 0.915693 Vib (V=0) 6 0.242476D+01 0.384669 0.885733 Vib (V=0) 7 0.221169D+01 0.344725 0.793758 Vib (V=0) 8 0.211503D+01 0.325316 0.749068 Vib (V=0) 9 0.206246D+01 0.314385 0.723897 Vib (V=0) 10 0.183904D+01 0.264592 0.609246 Vib (V=0) 11 0.160705D+01 0.206029 0.474400 Vib (V=0) 12 0.145459D+01 0.162739 0.374721 Vib (V=0) 13 0.143851D+01 0.157912 0.363606 Vib (V=0) 14 0.123133D+01 0.090374 0.208093 Vib (V=0) 15 0.111907D+01 0.048857 0.112497 Vib (V=0) 16 0.110350D+01 0.042772 0.098486 Vib (V=0) 17 0.105866D+01 0.024755 0.057001 Vib (V=0) 18 0.105640D+01 0.023827 0.054863 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.102220D+07 6.009538 13.837472 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000073469 0.000000000 0.000000000 2 13 0.000073469 0.000000000 0.000000000 3 35 0.000000000 -0.000034960 0.000000000 4 35 0.000000000 0.000034960 0.000000000 5 17 -0.000018630 0.000000000 -0.000028977 6 17 -0.000018630 0.000000000 0.000028977 7 17 0.000018630 0.000000000 -0.000028977 8 17 0.000018630 0.000000000 0.000028977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073469 RMS 0.000027376 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034392 RMS 0.000014688 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00175 0.02385 0.03255 0.03703 0.03871 Eigenvalues --- 0.04702 0.05541 0.06140 0.06213 0.06904 Eigenvalues --- 0.07075 0.08584 0.08910 0.10659 0.16338 Eigenvalues --- 0.16481 0.16982 0.17284 Angle between quadratic step and forces= 27.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.70D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69373 -0.00003 0.00000 -0.00041 -0.00041 4.69332 R2 4.69373 -0.00003 0.00000 -0.00041 -0.00041 4.69332 R3 3.98162 0.00003 0.00000 0.00022 0.00022 3.98184 R4 3.98162 0.00003 0.00000 0.00022 0.00022 3.98184 R5 4.69373 -0.00003 0.00000 -0.00041 -0.00041 4.69332 R6 4.69373 -0.00003 0.00000 -0.00041 -0.00041 4.69332 R7 3.98162 0.00003 0.00000 0.00022 0.00022 3.98184 R8 3.98162 0.00003 0.00000 0.00022 0.00022 3.98184 A1 1.60659 0.00000 0.00000 0.00007 0.00007 1.60666 A2 1.91929 0.00000 0.00000 0.00003 0.00003 1.91931 A3 1.91929 0.00000 0.00000 0.00003 0.00003 1.91931 A4 1.91929 0.00000 0.00000 0.00003 0.00003 1.91931 A5 1.91929 0.00000 0.00000 0.00003 0.00003 1.91931 A6 2.11328 0.00000 0.00000 -0.00012 -0.00012 2.11315 A7 1.60659 0.00000 0.00000 0.00007 0.00007 1.60666 A8 1.91929 0.00000 0.00000 0.00003 0.00003 1.91931 A9 1.91929 0.00000 0.00000 0.00003 0.00003 1.91931 A10 1.91929 0.00000 0.00000 0.00003 0.00003 1.91931 A11 1.91929 0.00000 0.00000 0.00003 0.00003 1.91931 A12 2.11328 0.00000 0.00000 -0.00012 -0.00012 2.11315 A13 1.53501 0.00000 0.00000 -0.00007 -0.00007 1.53494 A14 1.53501 0.00000 0.00000 -0.00007 -0.00007 1.53494 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95687 0.00000 0.00000 0.00006 0.00006 1.95694 D3 -1.95687 0.00000 0.00000 -0.00006 -0.00006 -1.95694 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95687 0.00000 0.00000 -0.00006 -0.00006 -1.95694 D6 1.95687 0.00000 0.00000 0.00006 0.00006 1.95694 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95687 0.00000 0.00000 -0.00006 -0.00006 -1.95694 D9 1.95687 0.00000 0.00000 0.00006 0.00006 1.95694 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95687 0.00000 0.00000 0.00006 0.00006 1.95694 D12 -1.95687 0.00000 0.00000 -0.00006 -0.00006 -1.95694 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-3.690273D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4838 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4838 -DE/DX = 0.0 ! ! R3 R(1,7) 2.107 -DE/DX = 0.0 ! ! R4 R(1,8) 2.107 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4838 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4838 -DE/DX = 0.0 ! ! R7 R(2,5) 2.107 -DE/DX = 0.0 ! ! R8 R(2,6) 2.107 -DE/DX = 0.0 ! ! A1 A(3,1,4) 92.0505 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.967 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.967 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.967 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.967 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.0818 -DE/DX = 0.0 ! ! A7 A(3,2,4) 92.0505 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.967 -DE/DX = 0.0 ! ! A9 A(3,2,6) 109.967 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.967 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.967 -DE/DX = 0.0 ! ! A12 A(5,2,6) 121.0818 -DE/DX = 0.0 ! ! A13 A(1,3,2) 87.9495 -DE/DX = 0.0 ! ! A14 A(1,4,2) 87.9495 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) 112.1207 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -112.1207 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,4,2) -112.1207 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 112.1207 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -112.1207 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 112.1207 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 112.1207 -DE/DX = 0.0 ! ! D12 D(6,2,4,1) -112.1207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L4-008|Freq|RB3LYP|Gen|Al2Br2Cl4|RLK3917|03 -May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Ch kBas Freq||Al2_1||0,1|Al,1.7246148485,0.,0.|Al,-1.7246148485,0.,0.|Br, 0.,1.7874679818,0.|Br,0.,-1.7874679818,0.|Cl,-2.7608320795,0.,-1.83456 37413|Cl,-2.7608320795,0.,1.8345637413|Cl,2.7608320795,0.,-1.834563741 3|Cl,2.7608320795,0.,1.8345637413||Version=EM64W-G09RevD.01|State=1-AG |HF=-571.4328309|RMSD=1.885e-010|RMSF=2.738e-005|ZeroPoint=0.0096161|T hermal=0.022491|Dipole=0.,0.,0.|DipoleDeriv=2.2832164,0.,0.,0.,1.48377 96,0.,0.,0.,1.8130452,2.2832164,0.,0.,0.,1.4837796,0.,0.,0.,1.8130452, -0.9938271,0.,0.,0.,-0.7527903,0.,0.,0.,-0.2673955,-0.9938271,0.,0.,0. ,-0.7527903,0.,0.,0.,-0.2673955,-0.6446947,0.,-0.2157316,0.,-0.3654946 ,0.,-0.3230358,0.,-0.7728248,-0.6446947,0.,0.2157316,0.,-0.3654947,0., 0.3230359,0.,-0.7728248,-0.6446947,0.,0.2157316,0.,-0.3654946,0.,0.323 0359,0.,-0.7728248,-0.6446946,0.,-0.2157316,0.,-0.3654946,0.,-0.323035 8,0.,-0.7728248|Polar=113.4429246,0.,81.0284271,0.,0.,95.950659|PG=D02 H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NImag=0||0.14693574,0.,0.0680934 0,0.,0.,0.25539648,-0.01506946,0.,0.,0.14693574,0.,0.03281903,0.,0.,0. 06809340,0.,0.,0.00491041,0.,0.,0.25539648,-0.02410250,0.01048825,0.,- 0.02410250,-0.01048825,0.,0.05724831,0.01997647,-0.03703634,0.,-0.0199 7648,-0.03703634,0.,0.,0.08659216,0.,0.,-0.00791299,0.,0.,-0.00791299, 0.,0.,0.01343672,-0.02410250,-0.01048825,0.,-0.02410250,0.01048825,0., 0.00659687,0.,0.,0.05724831,-0.01997648,-0.03703634,0.,0.01997647,-0.0 3703634,0.,0.,-0.01602676,0.,0.,0.08659216,0.,0.,-0.00791299,0.,0.,-0. 00791299,0.,0.,0.00303659,0.,0.,0.01343672,0.00256775,0.,0.00007922,-0 .04439840,0.,-0.06246774,-0.00391005,-0.00197389,-0.00356734,-0.003910 04,0.00197389,-0.00356734,0.04846726,0.,-0.00461261,0.,0.,-0.00880726, 0.,-0.00492940,0.00087682,-0.00252805,0.00492940,0.00087682,0.00252805 ,0.,0.00767362,0.00203162,0.,-0.00124250,-0.05971067,0.,-0.12099795,-0 .00308686,-0.00043192,-0.00016183,-0.00308686,0.00043192,-0.00016183,0 .06721394,0.,0.12834671,0.00256775,0.,-0.00007922,-0.04439840,0.,0.062 46774,-0.00391005,-0.00197389,0.00356734,-0.00391004,0.00197389,0.0035 6734,0.00241802,0.,-0.00236218,0.04846726,0.,-0.00461261,0.,0.,-0.0088 0726,0.,-0.00492940,0.00087682,0.00252805,0.00492940,0.00087682,-0.002 52805,0.,0.00265297,0.,0.,0.00767362,-0.00203162,0.,-0.00124250,0.0597 1067,0.,-0.12099795,0.00308686,0.00043192,-0.00016183,0.00308686,-0.00 043192,-0.00016183,0.00236218,0.,-0.00654462,-0.06721394,0.,0.12834671 ,-0.04439840,0.,0.06246774,0.00256775,0.,-0.00007922,-0.00391004,0.001 97389,0.00356734,-0.00391005,-0.00197389,0.00356734,-0.00062894,0.,-0. 00047304,-0.00060560,0.,0.00052595,0.04846726,0.,-0.00880726,0.,0.,-0. 00461261,0.,0.00492940,0.00087682,-0.00252805,-0.00492940,0.00087682,0 .00252805,0.,0.00060894,0.,0.,0.00073071,0.,0.,0.00767362,0.05971067,0 .,-0.12099795,-0.00203162,0.,-0.00124250,0.00308686,-0.00043192,-0.000 16183,0.00308686,0.00043192,-0.00016183,0.00047304,0.,0.00088480,0.000 52595,0.,-0.00012278,-0.06721394,0.,0.12834671,-0.04439840,0.,-0.06246 774,0.00256775,0.,0.00007922,-0.00391004,0.00197389,-0.00356734,-0.003 91005,-0.00197389,-0.00356734,-0.00060560,0.,-0.00052595,-0.00062894,0 .,0.00047304,0.00241802,0.,0.00236218,0.04846726,0.,-0.00880726,0.,0., -0.00461261,0.,0.00492940,0.00087682,0.00252805,-0.00492940,0.00087682 ,-0.00252805,0.,0.00073071,0.,0.,0.00060894,0.,0.,0.00265297,0.,0.,0.0 0767362,-0.05971067,0.,-0.12099795,0.00203162,0.,-0.00124250,-0.003086 86,0.00043192,-0.00016183,-0.00308686,-0.00043192,-0.00016183,-0.00052 595,0.,-0.00012278,-0.00047304,0.,0.00088480,-0.00236218,0.,-0.0065446 2,0.06721394,0.,0.12834671||0.00007347,0.,0.,-0.00007347,0.,0.,0.,0.00 003496,0.,0.,-0.00003496,0.,0.00001863,0.,0.00002898,0.00001863,0.,-0. 00002898,-0.00001863,0.,0.00002898,-0.00001863,0.,-0.00002898|||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 05:49:45 2019.