Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101189/Gau-443.inp" -scrdir="/home/scan-user-1/run/101189/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 444. 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: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8134720.cx1b/rwf ----------------------------------------------------- # opt 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; ------------------------------------------------------- Al2Cl4Br2 Dimer with cis Bromides Symmetry Optimisation ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62288 0.45945 Al 0. -1.62288 0.45945 Cl 0. 2.61616 2.30266 Cl 0. -2.61616 2.30266 Cl -1.62688 0. 0.44703 Cl 1.62688 0. 0.44703 Br 0. 2.7677 -1.50622 Br 0. -2.7677 -1.50622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0938 estimate D2E/DX2 ! ! R2 R(1,5) 2.298 estimate D2E/DX2 ! ! R3 R(1,6) 2.298 estimate D2E/DX2 ! ! R4 R(1,7) 2.2747 estimate D2E/DX2 ! ! R5 R(2,4) 2.0938 estimate D2E/DX2 ! ! R6 R(2,5) 2.298 estimate D2E/DX2 ! ! R7 R(2,6) 2.298 estimate D2E/DX2 ! ! R8 R(2,8) 2.2747 estimate D2E/DX2 ! ! A1 A(3,1,5) 109.8636 estimate D2E/DX2 ! ! A2 A(3,1,6) 109.8636 estimate D2E/DX2 ! ! A3 A(3,1,7) 121.4637 estimate D2E/DX2 ! ! A4 A(5,1,6) 90.1392 estimate D2E/DX2 ! ! A5 A(5,1,7) 110.5335 estimate D2E/DX2 ! ! A6 A(6,1,7) 110.5335 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.8636 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.8636 estimate D2E/DX2 ! ! A9 A(4,2,8) 121.4637 estimate D2E/DX2 ! ! A10 A(5,2,6) 90.1392 estimate D2E/DX2 ! ! A11 A(5,2,8) 110.5335 estimate D2E/DX2 ! ! A12 A(6,2,8) 110.5335 estimate D2E/DX2 ! ! A13 A(1,5,2) 89.8574 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.8574 estimate D2E/DX2 ! ! D1 D(3,1,5,2) -110.6134 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.6193 estimate D2E/DX2 ! ! D3 D(7,1,5,2) 112.6722 estimate D2E/DX2 ! ! D4 D(3,1,6,2) 110.6134 estimate D2E/DX2 ! ! D5 D(5,1,6,2) -0.6193 estimate D2E/DX2 ! ! D6 D(7,1,6,2) -112.6722 estimate D2E/DX2 ! ! D7 D(4,2,5,1) 110.6134 estimate D2E/DX2 ! ! D8 D(6,2,5,1) -0.6193 estimate D2E/DX2 ! ! D9 D(8,2,5,1) -112.6722 estimate D2E/DX2 ! ! D10 D(4,2,6,1) -110.6134 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.6193 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 112.6722 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622882 0.459446 2 13 0 0.000000 -1.622882 0.459446 3 17 0 0.000000 2.616160 2.302664 4 17 0 0.000000 -2.616160 2.302664 5 17 0 -1.626878 0.000000 0.447027 6 17 0 1.626878 0.000000 0.447027 7 35 0 0.000000 2.767698 -1.506215 8 35 0 0.000000 -2.767698 -1.506215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245764 0.000000 3 Cl 2.093813 4.622437 0.000000 4 Cl 4.622437 2.093813 5.232320 0.000000 5 Cl 2.297962 2.297962 3.596444 3.596444 0.000000 6 Cl 2.297962 2.297962 3.596444 3.596444 3.253756 7 Br 2.274737 4.810511 3.811892 6.594959 3.757930 8 Br 4.810511 2.274737 6.594959 3.811892 3.757930 6 7 8 6 Cl 0.000000 7 Br 3.757930 0.000000 8 Br 3.757930 5.535396 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),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 1.622882 0.459446 2 13 0 0.000000 -1.622882 0.459446 3 17 0 0.000000 2.616160 2.302664 4 17 0 0.000000 -2.616160 2.302664 5 17 0 -1.626878 0.000000 0.447027 6 17 0 1.626878 0.000000 0.447027 7 35 0 0.000000 2.767698 -1.506215 8 35 0 0.000000 -2.767698 -1.506215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5386849 0.2508136 0.1956621 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 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 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 ====================================================================================================== 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 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 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9624349339 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41626668 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59185-101.59183-101.53725-101.53724 -56.16348 Alpha occ. eigenvalues -- -56.16347 -9.52758 -9.52752 -9.47101 -9.47098 Alpha occ. eigenvalues -- -7.28555 -7.28554 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23062 -7.23062 -7.22596 -7.22596 Alpha occ. eigenvalues -- -7.22574 -7.22574 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91072 -0.88779 -0.83720 -0.83565 -0.78014 Alpha occ. eigenvalues -- -0.77941 -0.51128 -0.50848 -0.46397 -0.43582 Alpha occ. eigenvalues -- -0.42581 -0.41237 -0.41204 -0.40144 -0.38667 Alpha occ. eigenvalues -- -0.37260 -0.35483 -0.35258 -0.35065 -0.34940 Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31973 -0.31902 Alpha virt. eigenvalues -- -0.06381 -0.04769 -0.03209 0.01412 0.01961 Alpha virt. eigenvalues -- 0.02805 0.03029 0.05127 0.08361 0.11548 Alpha virt. eigenvalues -- 0.13384 0.14617 0.14933 0.17135 0.18199 Alpha virt. eigenvalues -- 0.19670 0.27898 0.32833 0.32998 0.33493 Alpha virt. eigenvalues -- 0.33675 0.34874 0.37516 0.37701 0.37836 Alpha virt. eigenvalues -- 0.40933 0.43200 0.43772 0.47850 0.47933 Alpha virt. eigenvalues -- 0.50575 0.51281 0.52095 0.53709 0.54161 Alpha virt. eigenvalues -- 0.54407 0.55266 0.55283 0.58697 0.61766 Alpha virt. eigenvalues -- 0.61973 0.63096 0.64151 0.65058 0.65089 Alpha virt. eigenvalues -- 0.66717 0.69168 0.74074 0.79902 0.80698 Alpha virt. eigenvalues -- 0.81572 0.84441 0.84531 0.85545 0.85674 Alpha virt. eigenvalues -- 0.85773 0.86030 0.89708 0.95224 0.95329 Alpha virt. eigenvalues -- 0.97355 0.97553 1.05755 1.06517 1.09207 Alpha virt. eigenvalues -- 1.14474 1.25502 1.25853 19.15828 19.51473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290024 -0.043764 0.420057 -0.004528 0.199088 0.199088 2 Al -0.043764 11.290024 -0.004528 0.420057 0.199088 0.199088 3 Cl 0.420057 -0.004528 16.823589 0.000022 -0.018407 -0.018407 4 Cl -0.004528 0.420057 0.000022 16.823589 -0.018407 -0.018407 5 Cl 0.199088 0.199088 -0.018407 -0.018407 16.883947 -0.050132 6 Cl 0.199088 0.199088 -0.018407 -0.018407 -0.050132 16.883947 7 Br 0.449421 -0.002355 -0.017314 -0.000003 -0.018056 -0.018056 8 Br -0.002355 0.449421 -0.000003 -0.017314 -0.018056 -0.018056 7 8 1 Al 0.449421 -0.002355 2 Al -0.002355 0.449421 3 Cl -0.017314 -0.000003 4 Cl -0.000003 -0.017314 5 Cl -0.018056 -0.018056 6 Cl -0.018056 -0.018056 7 Br 6.755258 0.000005 8 Br 0.000005 6.755258 Mulliken charges: 1 1 Al 0.492971 2 Al 0.492971 3 Cl -0.185008 4 Cl -0.185008 5 Cl -0.159063 6 Cl -0.159063 7 Br -0.148900 8 Br -0.148900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492971 2 Al 0.492971 3 Cl -0.185008 4 Cl -0.185008 5 Cl -0.159063 6 Cl -0.159063 7 Br -0.148900 8 Br -0.148900 Electronic spatial extent (au): = 2829.4836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1616 Tot= 0.1616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9045 YY= -116.8875 ZZ= -114.5142 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5309 YY= -5.4521 ZZ= -3.0788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -114.9295 XYY= 0.0000 XXY= 0.0000 XXZ= -32.6779 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.7260 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.1779 YYYY= -3101.1650 ZZZZ= -1426.5233 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -573.3131 XXZZ= -330.2000 YYZZ= -767.9799 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.259624349339D+02 E-N=-7.235350708054D+03 KE= 2.329923564952D+03 Symmetry A1 KE= 1.052370155089D+03 Symmetry A2 KE= 1.119186195531D+02 Symmetry B1 KE= 4.821000547224D+02 Symmetry B2 KE= 6.835347355876D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000043032 -0.000040006 2 13 0.000000000 -0.000043032 -0.000040006 3 17 0.000000000 -0.000000165 0.000021507 4 17 0.000000000 0.000000165 0.000021507 5 17 -0.000041055 0.000000000 0.000004755 6 17 0.000041055 0.000000000 0.000004755 7 35 0.000000000 -0.000027413 0.000013744 8 35 0.000000000 0.000027413 0.000013744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043032 RMS 0.000023387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027466 RMS 0.000015922 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 0.10139 0.11440 0.11440 0.13514 Eigenvalues --- 0.13514 0.13584 0.13584 0.14736 0.14737 Eigenvalues --- 0.14886 0.15716 0.16089 0.16758 0.18102 Eigenvalues --- 0.25000 0.25736 0.25736 RFO step: Lambda=-2.02761333D-07 EMin= 2.30252116D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00271285 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.34D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95673 0.00002 0.00000 0.00007 0.00007 3.95681 R2 4.34252 0.00002 0.00000 0.00014 0.00014 4.34266 R3 4.34252 0.00002 0.00000 0.00014 0.00014 4.34266 R4 4.29863 -0.00003 0.00000 -0.00022 -0.00022 4.29840 R5 3.95673 0.00002 0.00000 0.00007 0.00007 3.95681 R6 4.34252 0.00002 0.00000 0.00014 0.00014 4.34266 R7 4.34252 0.00002 0.00000 0.00014 0.00014 4.34266 R8 4.29863 -0.00003 0.00000 -0.00022 -0.00022 4.29840 A1 1.91748 -0.00001 0.00000 -0.00004 -0.00004 1.91744 A2 1.91748 -0.00001 0.00000 -0.00004 -0.00004 1.91744 A3 2.11994 0.00003 0.00000 0.00015 0.00015 2.12009 A4 1.57323 0.00002 0.00000 0.00007 0.00007 1.57329 A5 1.92917 -0.00002 0.00000 -0.00008 -0.00008 1.92909 A6 1.92917 -0.00002 0.00000 -0.00008 -0.00008 1.92909 A7 1.91748 -0.00001 0.00000 -0.00004 -0.00004 1.91744 A8 1.91748 -0.00001 0.00000 -0.00004 -0.00004 1.91744 A9 2.11994 0.00003 0.00000 0.00015 0.00015 2.12009 A10 1.57323 0.00002 0.00000 0.00007 0.00007 1.57329 A11 1.92917 -0.00002 0.00000 -0.00008 -0.00008 1.92909 A12 1.92917 -0.00002 0.00000 -0.00008 -0.00008 1.92909 A13 1.56831 -0.00002 0.00000 -0.00004 -0.00004 1.56826 A14 1.56831 -0.00002 0.00000 -0.00004 -0.00004 1.56826 D1 -1.93057 0.00000 0.00000 -0.00233 -0.00233 -1.93290 D2 0.01081 0.00000 0.00000 -0.00236 -0.00236 0.00845 D3 1.96650 -0.00001 0.00000 -0.00243 -0.00243 1.96407 D4 1.93057 0.00000 0.00000 0.00233 0.00233 1.93290 D5 -0.01081 0.00000 0.00000 0.00236 0.00236 -0.00845 D6 -1.96650 0.00001 0.00000 0.00243 0.00243 -1.96407 D7 1.93057 0.00000 0.00000 0.00233 0.00233 1.93290 D8 -0.01081 0.00000 0.00000 0.00236 0.00236 -0.00845 D9 -1.96650 0.00001 0.00000 0.00243 0.00243 -1.96407 D10 -1.93057 0.00000 0.00000 -0.00233 -0.00233 -1.93290 D11 0.01081 0.00000 0.00000 -0.00236 -0.00236 0.00845 D12 1.96650 -0.00001 0.00000 -0.00243 -0.00243 1.96407 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006673 0.001800 NO RMS Displacement 0.002713 0.001200 NO Predicted change in Energy=-1.014182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622896 0.459646 2 13 0 0.000000 -1.622896 0.459646 3 17 0 0.000000 2.619189 2.301280 4 17 0 0.000000 -2.619189 2.301280 5 17 0 -1.626983 0.000000 0.449934 6 17 0 1.626983 0.000000 0.449934 7 35 0 0.000000 2.764167 -1.507939 8 35 0 0.000000 -2.764167 -1.507939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245792 0.000000 3 Cl 2.093852 4.624598 0.000000 4 Cl 4.624598 2.093852 5.238379 0.000000 5 Cl 2.298034 2.298034 3.596486 3.596486 0.000000 6 Cl 2.298034 2.298034 3.596486 3.596486 3.253967 7 Br 2.274618 4.808088 3.811976 6.594745 3.757786 8 Br 4.808088 2.274618 6.594745 3.811976 3.757786 6 7 8 6 Cl 0.000000 7 Br 3.757786 0.000000 8 Br 3.757786 5.528333 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),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 1.622896 0.460034 2 13 0 0.000000 -1.622896 0.460034 3 17 0 0.000000 2.619189 2.301668 4 17 0 0.000000 -2.619189 2.301668 5 17 0 -1.626983 0.000000 0.450322 6 17 0 1.626983 0.000000 0.450322 7 35 0 0.000000 2.764167 -1.507550 8 35 0 0.000000 -2.764167 -1.507550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5383565 0.2510563 0.1957699 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9120585733 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41626679 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000019984 0.000005022 2 13 0.000000000 -0.000019984 0.000005022 3 17 0.000000000 -0.000004949 0.000008531 4 17 0.000000000 0.000004949 0.000008531 5 17 -0.000018806 0.000000000 -0.000004315 6 17 0.000018806 0.000000000 -0.000004315 7 35 0.000000000 -0.000007440 -0.000009238 8 35 0.000000000 0.000007440 -0.000009238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019984 RMS 0.000009286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019586 RMS 0.000008471 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.13D-07 DEPred=-1.01D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.24D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.10139 0.11440 0.11621 0.13515 Eigenvalues --- 0.13515 0.13584 0.13584 0.13836 0.14736 Eigenvalues --- 0.14886 0.15686 0.15716 0.16754 0.18102 Eigenvalues --- 0.23930 0.25711 0.25736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.07625784D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12746 -0.12746 Iteration 1 RMS(Cart)= 0.00030956 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.64D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95681 0.00001 0.00001 0.00002 0.00003 3.95683 R2 4.34266 0.00001 0.00002 0.00006 0.00008 4.34274 R3 4.34266 0.00001 0.00002 0.00006 0.00008 4.34274 R4 4.29840 0.00000 -0.00003 0.00006 0.00003 4.29843 R5 3.95681 0.00001 0.00001 0.00002 0.00003 3.95683 R6 4.34266 0.00001 0.00002 0.00006 0.00008 4.34274 R7 4.34266 0.00001 0.00002 0.00006 0.00008 4.34274 R8 4.29840 0.00000 -0.00003 0.00006 0.00003 4.29843 A1 1.91744 0.00000 -0.00001 -0.00002 -0.00002 1.91742 A2 1.91744 0.00000 -0.00001 -0.00002 -0.00002 1.91742 A3 2.12009 0.00002 0.00002 0.00011 0.00013 2.12022 A4 1.57329 0.00001 0.00001 0.00002 0.00003 1.57332 A5 1.92909 -0.00001 -0.00001 -0.00006 -0.00007 1.92902 A6 1.92909 -0.00001 -0.00001 -0.00006 -0.00007 1.92902 A7 1.91744 0.00000 -0.00001 -0.00002 -0.00002 1.91742 A8 1.91744 0.00000 -0.00001 -0.00002 -0.00002 1.91742 A9 2.12009 0.00002 0.00002 0.00011 0.00013 2.12022 A10 1.57329 0.00001 0.00001 0.00002 0.00003 1.57332 A11 1.92909 -0.00001 -0.00001 -0.00006 -0.00007 1.92902 A12 1.92909 -0.00001 -0.00001 -0.00006 -0.00007 1.92902 A13 1.56826 -0.00001 -0.00001 -0.00002 -0.00003 1.56824 A14 1.56826 -0.00001 -0.00001 -0.00002 -0.00003 1.56824 D1 -1.93290 0.00000 -0.00030 0.00010 -0.00020 -1.93310 D2 0.00845 0.00000 -0.00030 0.00009 -0.00021 0.00824 D3 1.96407 -0.00001 -0.00031 0.00002 -0.00029 1.96378 D4 1.93290 0.00000 0.00030 -0.00010 0.00020 1.93310 D5 -0.00845 0.00000 0.00030 -0.00009 0.00021 -0.00824 D6 -1.96407 0.00001 0.00031 -0.00002 0.00029 -1.96378 D7 1.93290 0.00000 0.00030 -0.00010 0.00020 1.93310 D8 -0.00845 0.00000 0.00030 -0.00009 0.00021 -0.00824 D9 -1.96407 0.00001 0.00031 -0.00002 0.00029 -1.96378 D10 -1.93290 0.00000 -0.00030 0.00010 -0.00020 -1.93310 D11 0.00845 0.00000 -0.00030 0.00009 -0.00021 0.00824 D12 1.96407 -0.00001 -0.00031 0.00002 -0.00029 1.96378 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-8.342061D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0939 -DE/DX = 0.0 ! ! R2 R(1,5) 2.298 -DE/DX = 0.0 ! ! R3 R(1,6) 2.298 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,4) 2.0939 -DE/DX = 0.0 ! ! R6 R(2,5) 2.298 -DE/DX = 0.0 ! ! R7 R(2,6) 2.298 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.8613 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8613 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.4721 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.1431 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.5289 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.5289 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.8613 -DE/DX = 0.0 ! ! A8 A(4,2,6) 109.8613 -DE/DX = 0.0 ! ! A9 A(4,2,8) 121.4721 -DE/DX = 0.0 ! ! A10 A(5,2,6) 90.1431 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.5289 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.5289 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8549 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8549 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) -110.7471 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.4843 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) 112.5331 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 110.7471 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) -0.4843 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) -112.5331 -DE/DX = 0.0 ! ! D7 D(4,2,5,1) 110.7471 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) -0.4843 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -112.5331 -DE/DX = 0.0 ! ! D10 D(4,2,6,1) -110.7471 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.4843 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 112.5331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622896 0.459646 2 13 0 0.000000 -1.622896 0.459646 3 17 0 0.000000 2.619189 2.301280 4 17 0 0.000000 -2.619189 2.301280 5 17 0 -1.626983 0.000000 0.449934 6 17 0 1.626983 0.000000 0.449934 7 35 0 0.000000 2.764167 -1.507939 8 35 0 0.000000 -2.764167 -1.507939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245792 0.000000 3 Cl 2.093852 4.624598 0.000000 4 Cl 4.624598 2.093852 5.238379 0.000000 5 Cl 2.298034 2.298034 3.596486 3.596486 0.000000 6 Cl 2.298034 2.298034 3.596486 3.596486 3.253967 7 Br 2.274618 4.808088 3.811976 6.594745 3.757786 8 Br 4.808088 2.274618 6.594745 3.811976 3.757786 6 7 8 6 Cl 0.000000 7 Br 3.757786 0.000000 8 Br 3.757786 5.528333 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),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 1.622896 0.460034 2 13 0 0.000000 -1.622896 0.460034 3 17 0 0.000000 2.619189 2.301668 4 17 0 0.000000 -2.619189 2.301668 5 17 0 -1.626983 0.000000 0.450322 6 17 0 1.626983 0.000000 0.450322 7 35 0 0.000000 2.764167 -1.507550 8 35 0 0.000000 -2.764167 -1.507550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5383565 0.2510563 0.1957699 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59184-101.59182-101.53725-101.53724 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52757 -9.52751 -9.47101 -9.47098 Alpha occ. eigenvalues -- -7.28554 -7.28552 -7.28466 -7.28465 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23062 -7.23062 -7.22596 -7.22596 Alpha occ. eigenvalues -- -7.22574 -7.22574 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80448 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91069 -0.88777 -0.83720 -0.83564 -0.78016 Alpha occ. eigenvalues -- -0.77942 -0.51126 -0.50846 -0.46395 -0.43579 Alpha occ. eigenvalues -- -0.42584 -0.41236 -0.41202 -0.40143 -0.38669 Alpha occ. eigenvalues -- -0.37259 -0.35484 -0.35258 -0.35064 -0.34940 Alpha occ. eigenvalues -- -0.32294 -0.32278 -0.31973 -0.31903 Alpha virt. eigenvalues -- -0.06381 -0.04769 -0.03209 0.01412 0.01956 Alpha virt. eigenvalues -- 0.02805 0.03032 0.05129 0.08362 0.11548 Alpha virt. eigenvalues -- 0.13387 0.14618 0.14933 0.17135 0.18198 Alpha virt. eigenvalues -- 0.19674 0.27899 0.32837 0.33001 0.33492 Alpha virt. eigenvalues -- 0.33673 0.34870 0.37521 0.37702 0.37834 Alpha virt. eigenvalues -- 0.40933 0.43200 0.43772 0.47855 0.47933 Alpha virt. eigenvalues -- 0.50571 0.51286 0.52096 0.53705 0.54159 Alpha virt. eigenvalues -- 0.54401 0.55274 0.55281 0.58696 0.61773 Alpha virt. eigenvalues -- 0.61975 0.63108 0.64146 0.65061 0.65091 Alpha virt. eigenvalues -- 0.66704 0.69183 0.74044 0.79898 0.80703 Alpha virt. eigenvalues -- 0.81573 0.84440 0.84531 0.85544 0.85675 Alpha virt. eigenvalues -- 0.85769 0.86033 0.89708 0.95224 0.95325 Alpha virt. eigenvalues -- 0.97359 0.97545 1.05759 1.06514 1.09205 Alpha virt. eigenvalues -- 1.14471 1.25501 1.25847 19.15912 19.51504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290000 -0.043766 0.420065 -0.004529 0.199076 0.199076 2 Al -0.043766 11.290000 -0.004529 0.420065 0.199076 0.199076 3 Cl 0.420065 -0.004529 16.823596 0.000022 -0.018406 -0.018406 4 Cl -0.004529 0.420065 0.000022 16.823596 -0.018406 -0.018406 5 Cl 0.199076 0.199076 -0.018406 -0.018406 16.884022 -0.050113 6 Cl 0.199076 0.199076 -0.018406 -0.018406 -0.050113 16.884022 7 Br 0.449416 -0.002337 -0.017310 -0.000003 -0.018061 -0.018061 8 Br -0.002337 0.449416 -0.000003 -0.017310 -0.018061 -0.018061 7 8 1 Al 0.449416 -0.002337 2 Al -0.002337 0.449416 3 Cl -0.017310 -0.000003 4 Cl -0.000003 -0.017310 5 Cl -0.018061 -0.018061 6 Cl -0.018061 -0.018061 7 Br 6.755196 0.000005 8 Br 0.000005 6.755196 Mulliken charges: 1 1 Al 0.492999 2 Al 0.492999 3 Cl -0.185029 4 Cl -0.185029 5 Cl -0.159126 6 Cl -0.159126 7 Br -0.148844 8 Br -0.148844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492999 2 Al 0.492999 3 Cl -0.185029 4 Cl -0.185029 5 Cl -0.159126 6 Cl -0.159126 7 Br -0.148844 8 Br -0.148844 Electronic spatial extent (au): = 2830.5249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1658 Tot= 0.1658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9055 YY= -116.8802 ZZ= -114.5104 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5265 YY= -5.4481 ZZ= -3.0784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.0209 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7035 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.7997 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2329 YYYY= -3099.8943 ZZZZ= -1427.0358 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -573.1165 XXZZ= -330.2980 YYZZ= -767.9205 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.259120585733D+02 E-N=-7.235250363040D+03 KE= 2.329923433889D+03 Symmetry A1 KE= 1.052370418841D+03 Symmetry A2 KE= 1.119186594884D+02 Symmetry B1 KE= 4.820997245902D+02 Symmetry B2 KE= 6.835346309686D+02 1\1\GINC-CX1-15-37-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\21-Oct-2014 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br2 D imer with cis Bromides Symmetry Optimisation\\0,1\Al,0.,1.6228961522,0 .459645806\Al,0.,-1.6228961522,0.459645806\Cl,0.,2.6191894731,2.301279 7965\Cl,0.,-2.6191894731,2.3012797965\Cl,-1.6269834146,0.,0.449933908\ Cl,1.6269834146,0.,0.449933908\Br,0.,2.7641666949,-1.5079385206\Br,0., -2.7641666949,-1.5079385206\\Version=ES64L-G09RevD.01\State=1-A1\HF=-2 352.4162668\RMSD=3.539e-09\RMSF=9.286e-06\Dipole=0.,0.,0.065222\Quadru pole=6.339265,-4.0505576,-2.2887074,0.,0.,0.\PG=C02V [SGV(Al2Br2Cl2),S GV'(Cl2)]\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 33.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 14:24:16 2014.