Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2014 ****************************************** %chk=H:\Year 3\3rdYearLab\project\ns_isomer5_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Isomer 5 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -2.34918 Cl -1.63457 0. -0.65246 Cl 1.63457 0. -0.65246 Cl 0. -1.86969 -3.37405 Cl 0. 1.86969 -3.37405 Br 0. -2.04015 2.19598 Br 0. 2.04015 2.19598 Al 0. 0. 1.05554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.356 estimate D2E/DX2 ! ! R2 R(1,3) 2.356 estimate D2E/DX2 ! ! R3 R(1,4) 2.1322 estimate D2E/DX2 ! ! R4 R(1,5) 2.1322 estimate D2E/DX2 ! ! R5 R(2,8) 2.3641 estimate D2E/DX2 ! ! R6 R(3,8) 2.3641 estimate D2E/DX2 ! ! R7 R(6,8) 2.3373 estimate D2E/DX2 ! ! R8 R(7,8) 2.3373 estimate D2E/DX2 ! ! A1 A(2,1,3) 87.8625 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2531 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.2531 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2531 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.2531 estimate D2E/DX2 ! ! A6 A(4,1,5) 122.5413 estimate D2E/DX2 ! ! A7 A(1,2,8) 92.3271 estimate D2E/DX2 ! ! A8 A(1,3,8) 92.3271 estimate D2E/DX2 ! ! A9 A(2,8,3) 87.4834 estimate D2E/DX2 ! ! A10 A(2,8,6) 110.6415 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.6415 estimate D2E/DX2 ! ! A12 A(3,8,6) 110.6415 estimate D2E/DX2 ! ! A13 A(3,8,7) 110.6415 estimate D2E/DX2 ! ! A14 A(6,8,7) 121.5895 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 110.822 estimate D2E/DX2 ! ! D3 D(5,1,2,8) -110.822 estimate D2E/DX2 ! ! D4 D(2,1,3,8) 0.0 estimate D2E/DX2 ! ! D5 D(4,1,3,8) -110.822 estimate D2E/DX2 ! ! D6 D(5,1,3,8) 110.822 estimate D2E/DX2 ! ! D7 D(1,2,8,3) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,8,6) -111.1314 estimate D2E/DX2 ! ! D9 D(1,2,8,7) 111.1314 estimate D2E/DX2 ! ! D10 D(1,3,8,2) 0.0 estimate D2E/DX2 ! ! D11 D(1,3,8,6) 111.1314 estimate D2E/DX2 ! ! D12 D(1,3,8,7) -111.1314 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -2.349181 2 17 0 -1.634574 0.000000 -0.652459 3 17 0 1.634574 0.000000 -0.652459 4 17 0 0.000000 -1.869695 -3.374055 5 17 0 0.000000 1.869695 -3.374055 6 35 0 0.000000 -2.040149 2.195983 7 35 0 0.000000 2.040149 2.195983 8 13 0 0.000000 0.000000 1.055536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.355992 0.000000 3 Cl 2.355992 3.269148 0.000000 4 Cl 2.132164 3.684383 3.684383 0.000000 5 Cl 2.132164 3.684383 3.684383 3.739389 0.000000 6 Br 4.982040 3.866221 3.866221 5.572645 6.805307 7 Br 4.982040 3.866221 3.866221 6.805307 5.572645 8 Al 3.404717 2.364123 2.364123 4.808018 4.808018 6 7 8 6 Br 0.000000 7 Br 4.080298 0.000000 8 Al 2.337269 2.337269 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.349181 2 17 0 -1.634574 0.000000 0.652459 3 17 0 1.634574 0.000000 0.652459 4 17 0 0.000000 1.869695 3.374055 5 17 0 0.000000 -1.869695 3.374055 6 35 0 0.000000 2.040149 -2.195983 7 35 0 0.000000 -2.040149 -2.195983 8 13 0 0.000000 0.000000 -1.055536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4643764 0.2591219 0.1896410 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 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 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 8 13 No pseudopotential on this center. ====================================================================================================== 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 2 1.00 0.000000000000 0.9461600000D+00 -0.3203269091D+00 0.5193828087D-01 0.2025060000D+00 0.1184119664D+01 0.9726596417D+00 SP 1 1.00 0.000000000000 0.6390880000D-01 0.1000000000D+01 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+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 **** 8 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 2 1.00 0.000000000000 0.9461600000D+00 -0.3203269091D+00 0.5193828087D-01 0.2025060000D+00 0.1184119664D+01 0.9726596417D+00 SP 1 1.00 0.000000000000 0.6390880000D-01 0.1000000000D+01 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 316 primitive gaussians, 118 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 809.6878320137 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 6303 LenC2= 618 LenP2D= 3718. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 114 RedAO= T EigKep= 1.34D-02 NBF= 46 12 26 30 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 46 12 26 30 ExpMin= 6.39D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27048164. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.31913302 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59643-101.59641-101.54421-101.54421 -56.20386 Alpha occ. eigenvalues -- -56.20069 -9.53075 -9.53069 -9.47819 -9.47819 Alpha occ. eigenvalues -- -7.28924 -7.28924 -7.28785 -7.28785 -7.28419 Alpha occ. eigenvalues -- -7.28415 -7.23852 -7.23851 -7.23273 -7.23271 Alpha occ. eigenvalues -- -7.23249 -7.23248 -4.29130 -4.29051 -2.84469 Alpha occ. eigenvalues -- -2.84437 -2.84327 -2.84325 -2.84303 -2.84265 Alpha occ. eigenvalues -- -0.91005 -0.88680 -0.84692 -0.83796 -0.79139 Alpha occ. eigenvalues -- -0.78244 -0.52037 -0.50748 -0.46226 -0.43732 Alpha occ. eigenvalues -- -0.43521 -0.40838 -0.40806 -0.40249 -0.39847 Alpha occ. eigenvalues -- -0.37203 -0.36114 -0.35979 -0.34972 -0.34557 Alpha occ. eigenvalues -- -0.33308 -0.33235 -0.32246 -0.31823 Alpha virt. eigenvalues -- -0.10204 -0.07856 -0.06061 -0.00901 0.00097 Alpha virt. eigenvalues -- 0.00799 0.01775 0.03335 0.11518 0.14338 Alpha virt. eigenvalues -- 0.14650 0.15989 0.17293 0.18400 0.19165 Alpha virt. eigenvalues -- 0.25417 0.36167 0.38233 0.39210 0.39690 Alpha virt. eigenvalues -- 0.41552 0.45321 0.47443 0.47669 0.50243 Alpha virt. eigenvalues -- 0.51572 0.53048 0.53274 0.53723 0.54516 Alpha virt. eigenvalues -- 0.55377 0.56162 0.58280 0.59276 0.59521 Alpha virt. eigenvalues -- 0.62132 0.67552 0.73689 0.78096 0.78341 Alpha virt. eigenvalues -- 0.78664 0.79097 0.81081 0.81429 0.82168 Alpha virt. eigenvalues -- 0.83564 0.84537 0.84575 0.84706 0.84723 Alpha virt. eigenvalues -- 0.85735 0.86224 0.89939 0.90704 0.92547 Alpha virt. eigenvalues -- 1.00557 1.03520 1.04730 19.04133 19.04462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.176253 0.124035 0.124035 0.319089 0.319089 -0.005938 2 Cl 0.124035 17.331044 -0.057765 -0.026782 -0.026782 -0.022629 3 Cl 0.124035 -0.057765 17.331044 -0.026782 -0.026782 -0.022629 4 Cl 0.319089 -0.026782 -0.026782 17.095491 -0.027241 0.000039 5 Cl 0.319089 -0.026782 -0.026782 -0.027241 17.095491 -0.000002 6 Br -0.005938 -0.022629 -0.022629 0.000039 -0.000002 6.926307 7 Br -0.005938 -0.022629 -0.022629 -0.000002 0.000039 -0.019524 8 Al -0.077204 0.069264 0.069264 -0.003562 -0.003562 0.377220 7 8 1 Al -0.005938 -0.077204 2 Cl -0.022629 0.069264 3 Cl -0.022629 0.069264 4 Cl -0.000002 -0.003562 5 Cl 0.000039 -0.003562 6 Br -0.019524 0.377220 7 Br 6.926307 0.377220 8 Al 0.377220 11.356237 Mulliken charges: 1 1 Al 1.026579 2 Cl -0.367756 3 Cl -0.367756 4 Cl -0.330250 5 Cl -0.330250 6 Br -0.232845 7 Br -0.232845 8 Al 0.835123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 1.026579 2 Cl -0.367756 3 Cl -0.367756 4 Cl -0.330250 5 Cl -0.330250 6 Br -0.232845 7 Br -0.232845 8 Al 0.835123 Electronic spatial extent (au): = 3195.8471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1349 Tot= 0.1349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.8513 YY= -118.5892 ZZ= -118.8622 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9163 YY= -3.8216 ZZ= -4.0946 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -169.5253 XYY= 0.0000 XXY= 0.0000 XXZ= -49.6528 XZZ= 0.0000 YZZ= 0.0000 YYZ= -56.3518 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -550.8234 YYYY= -1458.4739 ZZZZ= -3517.2054 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -340.3215 XXZZ= -635.9875 YYZZ= -857.6500 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.096878320137D+02 E-N=-7.201303469806D+03 KE= 2.329719238169D+03 Symmetry A1 KE= 1.231857317805D+03 Symmetry A2 KE= 9.277316587385D+01 Symmetry B1 KE= 5.012322796073D+02 Symmetry B2 KE= 5.038564748825D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 6303 LenC2= 618 LenP2D= 3718. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000259188 2 17 0.000000050 0.000000000 0.000235694 3 17 -0.000000050 0.000000000 0.000235694 4 17 0.000000000 0.000023782 0.000006761 5 17 0.000000000 -0.000023782 0.000006761 6 35 0.000000000 -0.000002447 -0.000010039 7 35 0.000000000 0.000002447 -0.000010039 8 13 0.000000000 0.000000000 -0.000205644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259188 RMS 0.000096179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150073 RMS 0.000053812 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.09946 0.09946 0.10673 0.12654 Eigenvalues --- 0.12662 0.12933 0.12933 0.12989 0.12989 Eigenvalues --- 0.13335 0.13896 0.16335 0.17227 0.17978 Eigenvalues --- 0.22987 0.22987 0.25000 RFO step: Lambda=-7.05678932D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031392 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.34D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45218 0.00015 0.00000 0.00108 0.00108 4.45326 R2 4.45218 0.00015 0.00000 0.00108 0.00108 4.45326 R3 4.02921 -0.00002 0.00000 -0.00010 -0.00010 4.02910 R4 4.02921 -0.00002 0.00000 -0.00010 -0.00010 4.02910 R5 4.46755 -0.00014 0.00000 -0.00105 -0.00105 4.46650 R6 4.46755 -0.00014 0.00000 -0.00105 -0.00105 4.46650 R7 4.41680 0.00000 0.00000 -0.00003 -0.00003 4.41677 R8 4.41680 0.00000 0.00000 -0.00003 -0.00003 4.41677 A1 1.53349 -0.00007 0.00000 -0.00049 -0.00049 1.53299 A2 1.92428 0.00002 0.00000 0.00008 0.00008 1.92436 A3 1.92428 0.00002 0.00000 0.00008 0.00008 1.92436 A4 1.92428 0.00002 0.00000 0.00008 0.00008 1.92436 A5 1.92428 0.00002 0.00000 0.00008 0.00008 1.92436 A6 2.13875 -0.00001 0.00000 0.00002 0.00002 2.13877 A7 1.61141 0.00001 0.00000 0.00003 0.00003 1.61145 A8 1.61141 0.00001 0.00000 0.00003 0.00003 1.61145 A9 1.52687 0.00006 0.00000 0.00042 0.00042 1.52730 A10 1.93106 -0.00002 0.00000 -0.00009 -0.00009 1.93096 A11 1.93106 -0.00002 0.00000 -0.00009 -0.00009 1.93096 A12 1.93106 -0.00002 0.00000 -0.00009 -0.00009 1.93096 A13 1.93106 -0.00002 0.00000 -0.00009 -0.00009 1.93096 A14 2.12214 0.00002 0.00000 0.00005 0.00005 2.12219 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93421 -0.00001 0.00000 -0.00009 -0.00009 1.93412 D3 -1.93421 0.00001 0.00000 0.00009 0.00009 -1.93412 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93421 0.00001 0.00000 0.00009 0.00009 -1.93412 D6 1.93421 -0.00001 0.00000 -0.00009 -0.00009 1.93412 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.93961 0.00000 0.00000 -0.00005 -0.00005 -1.93966 D9 1.93961 0.00000 0.00000 0.00005 0.00005 1.93966 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93961 0.00000 0.00000 0.00005 0.00005 1.93966 D12 -1.93961 0.00000 0.00000 -0.00005 -0.00005 -1.93966 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-3.528417D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.356 -DE/DX = 0.0002 ! ! R2 R(1,3) 2.356 -DE/DX = 0.0002 ! ! R3 R(1,4) 2.1322 -DE/DX = 0.0 ! ! R4 R(1,5) 2.1322 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3641 -DE/DX = -0.0001 ! ! R6 R(3,8) 2.3641 -DE/DX = -0.0001 ! ! R7 R(6,8) 2.3373 -DE/DX = 0.0 ! ! R8 R(7,8) 2.3373 -DE/DX = 0.0 ! ! A1 A(2,1,3) 87.8625 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 110.2531 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.2531 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2531 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2531 -DE/DX = 0.0 ! ! A6 A(4,1,5) 122.5413 -DE/DX = 0.0 ! ! A7 A(1,2,8) 92.3271 -DE/DX = 0.0 ! ! A8 A(1,3,8) 92.3271 -DE/DX = 0.0 ! ! A9 A(2,8,3) 87.4834 -DE/DX = 0.0001 ! ! A10 A(2,8,6) 110.6415 -DE/DX = 0.0 ! ! A11 A(2,8,7) 110.6415 -DE/DX = 0.0 ! ! A12 A(3,8,6) 110.6415 -DE/DX = 0.0 ! ! A13 A(3,8,7) 110.6415 -DE/DX = 0.0 ! ! A14 A(6,8,7) 121.5895 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 110.822 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -110.822 -DE/DX = 0.0 ! ! D4 D(2,1,3,8) 0.0 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) -110.822 -DE/DX = 0.0 ! ! D6 D(5,1,3,8) 110.822 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,8,6) -111.1314 -DE/DX = 0.0 ! ! D9 D(1,2,8,7) 111.1314 -DE/DX = 0.0 ! ! D10 D(1,3,8,2) 0.0 -DE/DX = 0.0 ! ! D11 D(1,3,8,6) 111.1314 -DE/DX = 0.0 ! ! D12 D(1,3,8,7) -111.1314 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -2.349181 2 17 0 -1.634574 0.000000 -0.652459 3 17 0 1.634574 0.000000 -0.652459 4 17 0 0.000000 -1.869695 -3.374055 5 17 0 0.000000 1.869695 -3.374055 6 35 0 0.000000 -2.040149 2.195983 7 35 0 0.000000 2.040149 2.195983 8 13 0 0.000000 0.000000 1.055536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.355992 0.000000 3 Cl 2.355992 3.269148 0.000000 4 Cl 2.132164 3.684383 3.684383 0.000000 5 Cl 2.132164 3.684383 3.684383 3.739389 0.000000 6 Br 4.982040 3.866221 3.866221 5.572645 6.805307 7 Br 4.982040 3.866221 3.866221 6.805307 5.572645 8 Al 3.404717 2.364123 2.364123 4.808018 4.808018 6 7 8 6 Br 0.000000 7 Br 4.080298 0.000000 8 Al 2.337269 2.337269 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.349181 2 17 0 -1.634574 0.000000 0.652459 3 17 0 1.634574 0.000000 0.652459 4 17 0 0.000000 1.869695 3.374055 5 17 0 0.000000 -1.869695 3.374055 6 35 0 0.000000 2.040149 -2.195983 7 35 0 0.000000 -2.040149 -2.195983 8 13 0 0.000000 0.000000 -1.055536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4643764 0.2591219 0.1896410 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|Gen|Al2Br2Cl4|NS3012|17-Oct -2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Isomer 5 Optimisation||0,1|Al,0.,0.,-2.34918065|Cl,-1.63457404,0.,-0.6524587 |Cl,1.63457404,0.,-0.6524587|Cl,0.,-1.86969471,-3.37405469|Cl,0.,1.869 69471,-3.37405469|Br,0.,-2.04014883,2.1959833|Br,0.,2.04014883,2.19598 33|Al,0.,0.,1.05553635||Version=EM64W-G09RevD.01|State=1-A1|HF=-2352.3 19133|RMSD=6.870e-009|RMSF=9.618e-005|Dipole=0.,0.,-0.0530786|Quadrupo le=5.8855584,-2.8412989,-3.0442595,0.,0.,0.|PG=C02V [C2(Al1Al1),SGV(Br 2Cl2),SGV'(Cl2)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 16:42:38 2014.