Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 248. 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 15-Oct-2013 ****************************************** 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; ------------------------------------ AlCl2Br Isomer2 optimisation GEN no1 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.00004 0. 1.62761 Cl 0.00005 0.00001 -1.62761 Cl -1.74754 -2.68879 -0.00004 Cl 1.74754 2.68879 0.00005 Br -3.29189 0.79666 -0.00008 Br 3.29188 -0.79667 0.00007 Al 1.50374 0.60923 0.00007 Al -1.50373 -0.60923 -0.00007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2981 estimate D2E/DX2 ! ! R2 R(1,8) 2.2982 estimate D2E/DX2 ! ! R3 R(2,7) 2.2982 estimate D2E/DX2 ! ! R4 R(2,8) 2.2981 estimate D2E/DX2 ! ! R5 R(3,8) 2.0938 estimate D2E/DX2 ! ! R6 R(4,7) 2.0938 estimate D2E/DX2 ! ! R7 R(5,8) 2.2747 estimate D2E/DX2 ! ! R8 R(6,7) 2.2747 estimate D2E/DX2 ! ! A1 A(7,1,8) 89.8184 estimate D2E/DX2 ! ! A2 A(7,2,8) 89.8184 estimate D2E/DX2 ! ! A3 A(1,7,2) 90.1815 estimate D2E/DX2 ! ! A4 A(1,7,4) 109.8464 estimate D2E/DX2 ! ! A5 A(1,7,6) 110.5206 estimate D2E/DX2 ! ! A6 A(2,7,4) 109.8444 estimate D2E/DX2 ! ! A7 A(2,7,6) 110.5186 estimate D2E/DX2 ! ! A8 A(4,7,6) 121.4889 estimate D2E/DX2 ! ! A9 A(1,8,2) 90.1816 estimate D2E/DX2 ! ! A10 A(1,8,3) 109.8445 estimate D2E/DX2 ! ! A11 A(1,8,5) 110.5191 estimate D2E/DX2 ! ! A12 A(2,8,3) 109.8465 estimate D2E/DX2 ! ! A13 A(2,8,5) 110.5208 estimate D2E/DX2 ! ! A14 A(3,8,5) 121.4881 estimate D2E/DX2 ! ! D1 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,7,4) 111.226 estimate D2E/DX2 ! ! D3 D(8,1,7,6) -112.052 estimate D2E/DX2 ! ! D4 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,8,3) 111.2281 estimate D2E/DX2 ! ! D6 D(7,1,8,5) -112.0542 estimate D2E/DX2 ! ! D7 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D8 D(8,2,7,4) -111.2278 estimate D2E/DX2 ! ! D9 D(8,2,7,6) 112.0538 estimate D2E/DX2 ! ! D10 D(7,2,8,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,8,3) -111.2262 estimate D2E/DX2 ! ! D12 D(7,2,8,5) 112.0525 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 17 0 -0.000039 -0.000002 1.627608 2 17 0 0.000046 0.000008 -1.627606 3 17 0 -1.747540 -2.688787 -0.000044 4 17 0 1.747538 2.688794 0.000047 5 35 0 -3.291888 0.796660 -0.000077 6 35 0 3.291883 -0.796670 0.000074 7 13 0 1.503735 0.609233 0.000073 8 13 0 -1.503727 -0.609226 -0.000071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.255214 0.000000 3 Cl 3.596189 3.596197 0.000000 4 Cl 3.596193 3.596186 6.413575 0.000000 5 Br 3.757699 3.757703 3.812263 5.382935 0.000000 6 Br 3.757698 3.757689 5.382926 3.812278 6.773828 7 Al 2.298124 2.298168 4.631169 2.093804 4.799284 8 Al 2.298167 2.298123 2.093805 4.631162 2.274651 6 7 8 6 Br 0.000000 7 Al 2.274651 0.000000 8 Al 4.799272 3.244914 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000039 -0.000002 1.627608 2 17 0 0.000046 0.000008 -1.627606 3 17 0 -1.747540 -2.688787 -0.000044 4 17 0 1.747538 2.688794 0.000047 5 35 0 -3.291888 0.796660 -0.000077 6 35 0 3.291883 -0.796670 0.000074 7 13 0 1.503735 0.609233 0.000073 8 13 0 -1.503727 -0.609226 -0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237769 0.2264060 0.1891510 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 17 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 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 **** 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9590165268 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41629858 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59187-101.59184-101.53721-101.53720 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52759 -9.52753 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28556 -7.28555 -7.28468 -7.28468 -7.28125 Alpha occ. eigenvalues -- -7.28122 -7.23060 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91068 -0.88780 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51122 -0.50850 -0.46394 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41242 -0.40892 -0.40144 -0.38859 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04771 -0.03204 0.01410 0.01965 Alpha virt. eigenvalues -- 0.02807 0.03031 0.05058 0.08428 0.11542 Alpha virt. eigenvalues -- 0.13243 0.14619 0.15181 0.16953 0.18324 Alpha virt. eigenvalues -- 0.19621 0.27900 0.32943 0.33015 0.33246 Alpha virt. eigenvalues -- 0.33675 0.35193 0.37259 0.37422 0.37829 Alpha virt. eigenvalues -- 0.41231 0.43380 0.44135 0.47426 0.47873 Alpha virt. eigenvalues -- 0.49368 0.52525 0.53269 0.53314 0.53581 Alpha virt. eigenvalues -- 0.54342 0.55201 0.55377 0.58854 0.61792 Alpha virt. eigenvalues -- 0.61945 0.63475 0.63955 0.64570 0.64677 Alpha virt. eigenvalues -- 0.67043 0.68882 0.74315 0.79829 0.80540 Alpha virt. eigenvalues -- 0.81847 0.84456 0.84683 0.84804 0.85500 Alpha virt. eigenvalues -- 0.85655 0.86735 0.89811 0.95096 0.95467 Alpha virt. eigenvalues -- 0.96893 0.97990 1.05155 1.06566 1.09196 Alpha virt. eigenvalues -- 1.14460 1.25524 1.25845 19.29784 19.41006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.883672 -0.049980 -0.018512 -0.018512 -0.018005 -0.018005 2 Cl -0.049980 16.883672 -0.018512 -0.018512 -0.018005 -0.018005 3 Cl -0.018512 -0.018512 16.823168 -0.000003 -0.017332 0.000001 4 Cl -0.018512 -0.018512 -0.000003 16.823166 0.000001 -0.017331 5 Br -0.018005 -0.018005 -0.017332 0.000001 6.756399 -0.000003 6 Br -0.018005 -0.018005 0.000001 -0.017331 -0.000003 6.756399 7 Al 0.199166 0.199147 -0.004649 0.419842 -0.001669 0.448364 8 Al 0.199147 0.199166 0.419842 -0.004649 0.448365 -0.001669 7 8 1 Cl 0.199166 0.199147 2 Cl 0.199147 0.199166 3 Cl -0.004649 0.419842 4 Cl 0.419842 -0.004649 5 Br -0.001669 0.448365 6 Br 0.448364 -0.001669 7 Al 11.291102 -0.044029 8 Al -0.044029 11.291103 Mulliken charges: 1 1 Cl -0.158971 2 Cl -0.158971 3 Cl -0.184004 4 Cl -0.184003 5 Br -0.149751 6 Br -0.149751 7 Al 0.492726 8 Al 0.492725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.158971 2 Cl -0.158971 3 Cl -0.184004 4 Cl -0.184003 5 Br -0.149751 6 Br -0.149751 7 Al 0.492726 8 Al 0.492725 Electronic spatial extent (au): = 2636.7882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9657 YY= -114.5760 ZZ= -102.9037 XY= -0.3463 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4839 YY= -3.0942 ZZ= 8.5781 XY= -0.3463 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0003 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.5017 YYYY= -1434.0556 ZZZZ= -521.5046 XXXY= -194.1485 XXXZ= -0.0350 YYYX= -216.1727 YYYZ= -0.0078 ZZZX= -0.0306 ZZZY= -0.0055 XXYY= -743.4752 XXZZ= -568.9432 YYZZ= -325.7778 XXYZ= -0.0017 YYXZ= -0.0114 ZZXY= -54.2040 N-N= 8.239590165268D+02 E-N=-7.231345084955D+03 KE= 2.329924227160D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000001310 -0.000000433 -0.000049656 2 17 0.000001192 0.000000524 0.000049669 3 17 0.000005989 0.000007002 -0.000000402 4 17 -0.000005599 -0.000006813 0.000000414 5 35 0.000002963 -0.000004488 -0.000000325 6 35 -0.000002808 0.000004913 0.000000388 7 13 0.000012679 0.000013772 -0.000002651 8 13 -0.000013106 -0.000014477 0.000002564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049669 RMS 0.000015687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039370 RMS 0.000015431 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 0.10133 0.11442 0.11442 0.13523 Eigenvalues --- 0.13523 0.13593 0.13593 0.14728 0.14730 Eigenvalues --- 0.14879 0.15708 0.16103 0.16740 0.18100 Eigenvalues --- 0.25000 0.25736 0.25736 RFO step: Lambda=-3.79351248D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009900 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34282 -0.00001 0.00000 -0.00009 -0.00009 4.34273 R2 4.34291 -0.00002 0.00000 -0.00011 -0.00011 4.34280 R3 4.34291 -0.00002 0.00000 -0.00011 -0.00011 4.34280 R4 4.34282 -0.00001 0.00000 -0.00009 -0.00009 4.34273 R5 3.95672 -0.00001 0.00000 -0.00004 -0.00004 3.95668 R6 3.95672 -0.00001 0.00000 -0.00004 -0.00004 3.95668 R7 4.29847 0.00000 0.00000 -0.00003 -0.00003 4.29844 R8 4.29847 0.00000 0.00000 -0.00003 -0.00003 4.29844 A1 1.56763 0.00004 0.00000 0.00017 0.00017 1.56780 A2 1.56763 0.00004 0.00000 0.00017 0.00017 1.56780 A3 1.57396 -0.00004 0.00000 -0.00017 -0.00017 1.57379 A4 1.91718 0.00001 0.00000 0.00002 0.00002 1.91720 A5 1.92895 0.00001 0.00000 0.00001 0.00001 1.92896 A6 1.91715 0.00001 0.00000 0.00002 0.00002 1.91717 A7 1.92891 0.00001 0.00000 0.00002 0.00002 1.92893 A8 2.12038 0.00000 0.00000 0.00005 0.00005 2.12043 A9 1.57397 -0.00004 0.00000 -0.00017 -0.00017 1.57379 A10 1.91715 0.00001 0.00000 0.00002 0.00002 1.91717 A11 1.92892 0.00001 0.00000 0.00001 0.00001 1.92894 A12 1.91718 0.00001 0.00000 0.00002 0.00002 1.91720 A13 1.92895 0.00001 0.00000 0.00001 0.00001 1.92896 A14 2.12037 0.00000 0.00000 0.00005 0.00005 2.12042 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94126 -0.00001 0.00000 -0.00004 -0.00004 1.94122 D3 -1.95568 0.00001 0.00000 0.00005 0.00005 -1.95563 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.94130 -0.00001 0.00000 -0.00005 -0.00005 1.94125 D6 -1.95571 0.00001 0.00000 0.00006 0.00006 -1.95566 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.94129 0.00001 0.00000 0.00005 0.00005 -1.94125 D9 1.95571 -0.00001 0.00000 -0.00006 -0.00006 1.95565 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94126 0.00001 0.00000 0.00004 0.00004 -1.94122 D12 1.95569 -0.00001 0.00000 -0.00005 -0.00005 1.95563 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.896753D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,8) 2.2982 -DE/DX = 0.0 ! ! R3 R(2,7) 2.2982 -DE/DX = 0.0 ! ! R4 R(2,8) 2.2981 -DE/DX = 0.0 ! ! R5 R(3,8) 2.0938 -DE/DX = 0.0 ! ! R6 R(4,7) 2.0938 -DE/DX = 0.0 ! ! R7 R(5,8) 2.2747 -DE/DX = 0.0 ! ! R8 R(6,7) 2.2747 -DE/DX = 0.0 ! ! A1 A(7,1,8) 89.8184 -DE/DX = 0.0 ! ! A2 A(7,2,8) 89.8184 -DE/DX = 0.0 ! ! A3 A(1,7,2) 90.1815 -DE/DX = 0.0 ! ! A4 A(1,7,4) 109.8464 -DE/DX = 0.0 ! ! A5 A(1,7,6) 110.5206 -DE/DX = 0.0 ! ! A6 A(2,7,4) 109.8444 -DE/DX = 0.0 ! ! A7 A(2,7,6) 110.5186 -DE/DX = 0.0 ! ! A8 A(4,7,6) 121.4889 -DE/DX = 0.0 ! ! A9 A(1,8,2) 90.1816 -DE/DX = 0.0 ! ! A10 A(1,8,3) 109.8445 -DE/DX = 0.0 ! ! A11 A(1,8,5) 110.5191 -DE/DX = 0.0 ! ! A12 A(2,8,3) 109.8465 -DE/DX = 0.0 ! ! A13 A(2,8,5) 110.5208 -DE/DX = 0.0 ! ! A14 A(3,8,5) 121.4881 -DE/DX = 0.0 ! ! D1 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,7,4) 111.226 -DE/DX = 0.0 ! ! D3 D(8,1,7,6) -112.052 -DE/DX = 0.0 ! ! D4 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,8,3) 111.2281 -DE/DX = 0.0 ! ! D6 D(7,1,8,5) -112.0542 -DE/DX = 0.0 ! ! D7 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D8 D(8,2,7,4) -111.2278 -DE/DX = 0.0 ! ! D9 D(8,2,7,6) 112.0538 -DE/DX = 0.0 ! ! D10 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,8,3) -111.2262 -DE/DX = 0.0 ! ! D12 D(7,2,8,5) 112.0525 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000039 -0.000002 1.627608 2 17 0 0.000046 0.000008 -1.627606 3 17 0 -1.747540 -2.688787 -0.000044 4 17 0 1.747538 2.688794 0.000047 5 35 0 -3.291888 0.796660 -0.000077 6 35 0 3.291883 -0.796670 0.000074 7 13 0 1.503735 0.609233 0.000073 8 13 0 -1.503727 -0.609226 -0.000071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.255214 0.000000 3 Cl 3.596189 3.596197 0.000000 4 Cl 3.596193 3.596186 6.413575 0.000000 5 Br 3.757699 3.757703 3.812263 5.382935 0.000000 6 Br 3.757698 3.757689 5.382926 3.812278 6.773828 7 Al 2.298124 2.298168 4.631169 2.093804 4.799284 8 Al 2.298167 2.298123 2.093805 4.631162 2.274651 6 7 8 6 Br 0.000000 7 Al 2.274651 0.000000 8 Al 4.799272 3.244914 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000039 -0.000002 1.627608 2 17 0 0.000046 0.000008 -1.627606 3 17 0 -1.747540 -2.688787 -0.000044 4 17 0 1.747538 2.688794 0.000047 5 35 0 -3.291888 0.796660 -0.000077 6 35 0 3.291883 -0.796670 0.000074 7 13 0 1.503735 0.609233 0.000073 8 13 0 -1.503727 -0.609226 -0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237769 0.2264060 0.1891510 1|1| IMPERIAL COLLEGE-CHWS-124|FOpt|RB3LYP|Gen|Al2Br2Cl4|AK7611|15-Oct -2013|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||AlCl2B r Isomer2 optimisation GEN no1||0,1|Cl,-0.000039,-0.000002,1.627608|Cl ,0.000046,0.000008,-1.627606|Cl,-1.74754,-2.688787,-0.000044|Cl,1.7475 38,2.688794,0.000047|Br,-3.291888,0.79666,-0.000077|Br,3.291883,-0.796 67,0.000074|Al,1.503735,0.609233,0.000073|Al,-1.503727,-0.609226,-0.00 0071||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4162986|RMSD=4.789e- 009|RMSF=1.569e-005|Dipole=0.0000196,0.0000137,0.0000021|Quadrupole=-4 .0771345,-2.3004636,6.3775981,-0.2575014,-0.000034,0.0000779|PG=C01 [X (Al2Br2Cl4)]||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 12:12:07 2013.