Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72776/Gau-4238.inp -scrdir=/home/scan-user-1/run/72776/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4245. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3907812.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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- 6-31G Optimisation Isomer 1 --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Cl 0. 2.73811 -1.82033 Cl 0. 2.73803 1.82038 Cl 0. -2.73811 -1.82033 Cl 0. -2.73803 1.82038 Br 1.75545 0. -0.00003 Br -1.75545 0. -0.00003 Al 0. 1.69289 0.00001 Al 0. -1.69289 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0991 estimate D2E/DX2 ! ! R2 R(2,7) 2.0991 estimate D2E/DX2 ! ! R3 R(3,8) 2.0991 estimate D2E/DX2 ! ! R4 R(4,8) 2.0991 estimate D2E/DX2 ! ! R5 R(5,7) 2.4387 estimate D2E/DX2 ! ! R6 R(5,8) 2.4387 estimate D2E/DX2 ! ! R7 R(6,7) 2.4387 estimate D2E/DX2 ! ! R8 R(6,8) 2.4387 estimate D2E/DX2 ! ! A1 A(7,5,8) 87.9213 estimate D2E/DX2 ! ! A2 A(7,6,8) 87.9213 estimate D2E/DX2 ! ! A3 A(1,7,2) 120.2742 estimate D2E/DX2 ! ! A4 A(1,7,5) 110.221 estimate D2E/DX2 ! ! A5 A(1,7,6) 110.221 estimate D2E/DX2 ! ! A6 A(2,7,5) 110.221 estimate D2E/DX2 ! ! A7 A(2,7,6) 110.221 estimate D2E/DX2 ! ! A8 A(5,7,6) 92.0787 estimate D2E/DX2 ! ! A9 A(3,8,4) 120.2742 estimate D2E/DX2 ! ! A10 A(3,8,5) 110.221 estimate D2E/DX2 ! ! A11 A(3,8,6) 110.221 estimate D2E/DX2 ! ! A12 A(4,8,5) 110.221 estimate D2E/DX2 ! ! A13 A(4,8,6) 110.221 estimate D2E/DX2 ! ! A14 A(5,8,6) 92.0787 estimate D2E/DX2 ! ! D1 D(8,5,7,1) -112.4567 estimate D2E/DX2 ! ! D2 D(8,5,7,2) 112.4533 estimate D2E/DX2 ! ! D3 D(8,5,7,6) -0.0017 estimate D2E/DX2 ! ! D4 D(7,5,8,3) 112.4567 estimate D2E/DX2 ! ! D5 D(7,5,8,4) -112.4533 estimate D2E/DX2 ! ! D6 D(7,5,8,6) 0.0017 estimate D2E/DX2 ! ! D7 D(8,6,7,1) 112.4567 estimate D2E/DX2 ! ! D8 D(8,6,7,2) -112.4533 estimate D2E/DX2 ! ! D9 D(8,6,7,5) 0.0017 estimate D2E/DX2 ! ! D10 D(7,6,8,3) -112.4567 estimate D2E/DX2 ! ! D11 D(7,6,8,4) 112.4533 estimate D2E/DX2 ! ! D12 D(7,6,8,5) -0.0017 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 0.000000 2.738112 -1.820326 2 17 0 0.000000 2.738034 1.820383 3 17 0 0.000000 -2.738112 -1.820326 4 17 0 0.000000 -2.738034 1.820383 5 35 0 1.755451 0.000000 -0.000030 6 35 0 -1.755451 0.000000 -0.000030 7 13 0 0.000000 1.692891 0.000006 8 13 0 0.000000 -1.692891 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.640709 0.000000 3 Cl 5.476224 6.575936 0.000000 4 Cl 6.575936 5.476068 3.640709 0.000000 5 Br 3.727243 3.727243 3.727243 3.727243 0.000000 6 Br 3.727243 3.727243 3.727243 3.727243 3.510902 7 Al 2.099070 2.099070 4.790344 4.790289 2.438747 8 Al 4.790344 4.790289 2.099070 2.099070 2.438747 6 7 8 6 Br 0.000000 7 Al 2.438747 0.000000 8 Al 2.438747 3.385782 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] 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 17 0 0.000000 2.738112 -1.820326 2 17 0 0.000000 2.738034 1.820383 3 17 0 0.000000 -2.738112 -1.820326 4 17 0 0.000000 -2.738034 1.820383 5 35 0 1.755451 0.000000 -0.000030 6 35 0 -1.755451 0.000000 -0.000030 7 13 0 0.000000 1.692891 0.000006 8 13 0 0.000000 -1.692891 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5320369 0.3032018 0.2990949 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 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 754.8330494341 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3992. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 21 41 NBsUse= 124 1.00D-06 NBFU= 45 17 21 41 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=37524582. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40498682 A.U. after 12 cycles Convg = 0.4785D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53539-101.53539-101.53538-101.53538 -56.15692 Alpha occ. eigenvalues -- -56.15691 -9.46913 -9.46911 -9.46909 -9.46908 Alpha occ. eigenvalues -- -7.22874 -7.22874 -7.22872 -7.22872 -7.22408 Alpha occ. eigenvalues -- -7.22407 -7.22405 -7.22405 -7.22389 -7.22387 Alpha occ. eigenvalues -- -7.22386 -7.22386 -4.24688 -4.24688 -2.80097 Alpha occ. eigenvalues -- -2.80097 -2.80014 -2.80014 -2.79793 -2.79791 Alpha occ. eigenvalues -- -0.86184 -0.84001 -0.83207 -0.83202 -0.82927 Alpha occ. eigenvalues -- -0.82912 -0.49907 -0.48964 -0.43874 -0.42807 Alpha occ. eigenvalues -- -0.42051 -0.40468 -0.40356 -0.38499 -0.37527 Alpha occ. eigenvalues -- -0.37142 -0.35735 -0.35672 -0.35374 -0.34761 Alpha occ. eigenvalues -- -0.34615 -0.34008 -0.33770 -0.33394 Alpha virt. eigenvalues -- -0.06239 -0.05580 -0.02681 0.01773 0.02037 Alpha virt. eigenvalues -- 0.02880 0.03427 0.04577 0.08881 0.11758 Alpha virt. eigenvalues -- 0.13716 0.15000 0.15846 0.17898 0.18048 Alpha virt. eigenvalues -- 0.21229 0.31489 0.32975 0.33055 0.33889 Alpha virt. eigenvalues -- 0.34229 0.34447 0.34610 0.41673 0.42740 Alpha virt. eigenvalues -- 0.42942 0.43582 0.44032 0.45712 0.46461 Alpha virt. eigenvalues -- 0.48842 0.49804 0.51605 0.53598 0.55600 Alpha virt. eigenvalues -- 0.55947 0.57227 0.60062 0.60834 0.61277 Alpha virt. eigenvalues -- 0.61978 0.62062 0.62949 0.64327 0.67417 Alpha virt. eigenvalues -- 0.68707 0.68753 0.79565 0.85135 0.85204 Alpha virt. eigenvalues -- 0.85276 0.85434 0.85526 0.85635 0.85731 Alpha virt. eigenvalues -- 0.86744 0.89074 0.90133 0.91964 0.93071 Alpha virt. eigenvalues -- 0.94720 0.95164 0.99019 1.02412 1.19997 Alpha virt. eigenvalues -- 1.20950 1.27176 1.27793 19.15568 19.88541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.835846 -0.018530 0.000052 -0.000002 -0.018503 -0.018503 2 Cl -0.018530 16.835847 -0.000002 0.000052 -0.018503 -0.018503 3 Cl 0.000052 -0.000002 16.835846 -0.018530 -0.018503 -0.018503 4 Cl -0.000002 0.000052 -0.018530 16.835847 -0.018503 -0.018503 5 Br -0.018503 -0.018503 -0.018503 -0.018503 6.765857 -0.052503 6 Br -0.018503 -0.018503 -0.018503 -0.018503 -0.052503 6.765857 7 Al 0.414171 0.414171 -0.004896 -0.004896 0.222034 0.222034 8 Al -0.004896 -0.004896 0.414171 0.414171 0.222034 0.222034 7 8 1 Cl 0.414171 -0.004896 2 Cl 0.414171 -0.004896 3 Cl -0.004896 0.414171 4 Cl -0.004896 0.414171 5 Br 0.222034 0.222034 6 Br 0.222034 0.222034 7 Al 11.317680 -0.042979 8 Al -0.042979 11.317680 Mulliken atomic charges: 1 1 Cl -0.189636 2 Cl -0.189636 3 Cl -0.189636 4 Cl -0.189636 5 Br -0.083409 6 Br -0.083409 7 Al 0.462681 8 Al 0.462681 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.189636 2 Cl -0.189636 3 Cl -0.189636 4 Cl -0.189636 5 Br -0.083409 6 Br -0.083409 7 Al 0.462681 8 Al 0.462681 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3294.2467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.1642 YY= -117.1918 ZZ= -114.4163 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4266 YY= -5.6011 ZZ= -2.8255 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0025 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.5452 YYYY= -2961.2248 ZZZZ= -1150.1075 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -570.6756 XXZZ= -311.9340 YYZZ= -704.4839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.548330494341D+02 E-N=-7.094435983921D+03 KE= 2.329922237988D+03 Symmetry A1 KE= 1.052681697938D+03 Symmetry A2 KE= 1.121479390283D+02 Symmetry B1 KE= 1.144044298246D+02 Symmetry B2 KE= 1.050688171197D+03 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3992. 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 17 0.000000000 -0.000872735 0.000694218 2 17 0.000000000 -0.000872715 -0.000694278 3 17 0.000000000 0.000872735 0.000694218 4 17 0.000000000 0.000872715 -0.000694278 5 35 0.010169485 0.000000000 -0.000000079 6 35 -0.010169485 0.000000000 -0.000000079 7 13 0.000000000 0.010925079 0.000000139 8 13 0.000000000 -0.010925079 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.010925079 RMS 0.004332657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006846167 RMS 0.002396951 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.08029 0.08029 0.09396 0.09463 Eigenvalues --- 0.09671 0.14035 0.14035 0.14035 0.14035 Eigenvalues --- 0.15867 0.16301 0.17291 0.25000 0.25334 Eigenvalues --- 0.25334 0.25334 0.25334 RFO step: Lambda=-2.30362401D-03 EMin= 2.30000002D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02551317 RMS(Int)= 0.00001001 Iteration 2 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.28D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96667 -0.00104 0.00000 -0.00405 -0.00405 3.96261 R2 3.96667 -0.00104 0.00000 -0.00405 -0.00405 3.96261 R3 3.96667 -0.00104 0.00000 -0.00405 -0.00405 3.96261 R4 3.96667 -0.00104 0.00000 -0.00405 -0.00405 3.96261 R5 4.60856 0.00685 0.00000 0.08289 0.08289 4.69145 R6 4.60856 0.00685 0.00000 0.08289 0.08289 4.69145 R7 4.60856 0.00685 0.00000 0.08289 0.08289 4.69145 R8 4.60856 0.00685 0.00000 0.08289 0.08289 4.69145 A1 1.53452 -0.00047 0.00000 -0.00144 -0.00144 1.53308 A2 1.53452 -0.00047 0.00000 -0.00144 -0.00144 1.53308 A3 2.09918 0.00079 0.00000 0.00430 0.00430 2.10348 A4 1.92372 -0.00034 0.00000 -0.00165 -0.00165 1.92207 A5 1.92372 -0.00034 0.00000 -0.00165 -0.00165 1.92207 A6 1.92372 -0.00034 0.00000 -0.00165 -0.00165 1.92207 A7 1.92372 -0.00034 0.00000 -0.00165 -0.00165 1.92207 A8 1.60708 0.00047 0.00000 0.00144 0.00144 1.60852 A9 2.09918 0.00079 0.00000 0.00430 0.00430 2.10348 A10 1.92372 -0.00034 0.00000 -0.00165 -0.00165 1.92207 A11 1.92372 -0.00034 0.00000 -0.00165 -0.00165 1.92207 A12 1.92372 -0.00034 0.00000 -0.00165 -0.00165 1.92207 A13 1.92372 -0.00034 0.00000 -0.00165 -0.00165 1.92207 A14 1.60708 0.00047 0.00000 0.00144 0.00144 1.60852 D1 -1.96274 0.00024 0.00000 0.00152 0.00152 -1.96122 D2 1.96268 -0.00024 0.00000 -0.00150 -0.00150 1.96118 D3 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D4 1.96274 -0.00024 0.00000 -0.00152 -0.00152 1.96122 D5 -1.96268 0.00024 0.00000 0.00150 0.00150 -1.96118 D6 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D7 1.96274 -0.00024 0.00000 -0.00152 -0.00152 1.96122 D8 -1.96268 0.00024 0.00000 0.00150 0.00150 -1.96118 D9 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D10 -1.96274 0.00024 0.00000 0.00152 0.00152 -1.96122 D11 1.96268 -0.00024 0.00000 -0.00150 -0.00150 1.96118 D12 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.006846 0.000450 NO RMS Force 0.002397 0.000300 NO Maximum Displacement 0.062007 0.001800 NO RMS Displacement 0.025505 0.001200 NO Predicted change in Energy=-1.183639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.762280 -1.820712 2 17 0 0.000000 2.762228 1.820755 3 17 0 0.000000 -2.762280 -1.820712 4 17 0 0.000000 -2.762228 1.820755 5 35 0 1.788264 0.000000 -0.000017 6 35 0 -1.788264 0.000000 -0.000017 7 13 0 0.000000 1.722050 0.000007 8 13 0 0.000000 -1.722050 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.641466 0.000000 3 Cl 5.524559 6.616680 0.000000 4 Cl 6.616680 5.524456 3.641466 0.000000 5 Br 3.760719 3.760718 3.760719 3.760718 0.000000 6 Br 3.760719 3.760718 3.760719 3.760718 3.576528 7 Al 2.096924 2.096925 4.839858 4.839822 2.482608 8 Al 4.839858 4.839822 2.096924 2.096925 2.482608 6 7 8 6 Br 0.000000 7 Al 2.482608 0.000000 8 Al 2.482608 3.444101 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] 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 17 0 0.000000 2.762280 -1.820714 2 17 0 0.000000 2.762228 1.820752 3 17 0 0.000000 -2.762280 -1.820714 4 17 0 0.000000 -2.762228 1.820752 5 35 0 1.788264 0.000000 -0.000020 6 35 0 -1.788264 0.000000 -0.000020 7 13 0 0.000000 1.722050 0.000004 8 13 0 0.000000 -1.722050 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5218483 0.2988679 0.2917851 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0877233815 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 21 41 NBsUse= 124 1.00D-06 NBFU= 45 17 21 41 Initial guess read from the read-write file. 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 (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37524582. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40621696 A.U. after 10 cycles Convg = 0.3156D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. 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 17 0.000000000 -0.001013317 0.000502765 2 17 0.000000000 -0.001013295 -0.000502808 3 17 0.000000000 0.001013317 0.000502765 4 17 0.000000000 0.001013295 -0.000502808 5 35 0.000385075 0.000000000 0.000000040 6 35 -0.000385075 0.000000000 0.000000040 7 13 0.000000000 0.003242619 0.000000003 8 13 0.000000000 -0.003242619 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242619 RMS 0.001049684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001191891 RMS 0.000606232 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 Update second derivatives using D2CorX and points 1 2 DE= -1.23D-03 DEPred=-1.18D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9868D-01 Trust test= 1.04D+00 RLast= 1.66D-01 DXMaxT set to 4.99D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07314 0.08029 0.09348 0.09424 Eigenvalues --- 0.09675 0.14045 0.14045 0.14045 0.14045 Eigenvalues --- 0.16257 0.16306 0.17286 0.24994 0.25297 Eigenvalues --- 0.25334 0.25334 0.25334 RFO step: Lambda=-7.01520033D-05 EMin= 2.30000001D-03 Quartic linear search produced a step of 0.11603. Iteration 1 RMS(Cart)= 0.00395323 RMS(Int)= 0.00001543 Iteration 2 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 ClnCor: largest displacement from symmetrization is 1.49D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96261 -0.00094 -0.00047 -0.00380 -0.00427 3.95834 R2 3.96261 -0.00094 -0.00047 -0.00380 -0.00427 3.95834 R3 3.96261 -0.00094 -0.00047 -0.00380 -0.00427 3.95834 R4 3.96261 -0.00094 -0.00047 -0.00380 -0.00427 3.95834 R5 4.69145 0.00056 0.00962 0.00130 0.01092 4.70237 R6 4.69145 0.00056 0.00962 0.00130 0.01092 4.70237 R7 4.69145 0.00056 0.00962 0.00130 0.01092 4.70237 R8 4.69145 0.00056 0.00962 0.00130 0.01092 4.70237 A1 1.53308 0.00061 -0.00017 0.00405 0.00389 1.53697 A2 1.53308 0.00061 -0.00017 0.00405 0.00389 1.53697 A3 2.10348 0.00119 0.00050 0.00818 0.00868 2.11216 A4 1.92207 -0.00027 -0.00019 -0.00185 -0.00205 1.92001 A5 1.92207 -0.00027 -0.00019 -0.00185 -0.00205 1.92001 A6 1.92207 -0.00027 -0.00019 -0.00185 -0.00205 1.92001 A7 1.92207 -0.00027 -0.00019 -0.00185 -0.00205 1.92001 A8 1.60852 -0.00061 0.00017 -0.00405 -0.00389 1.60463 A9 2.10348 0.00119 0.00050 0.00818 0.00868 2.11216 A10 1.92207 -0.00027 -0.00019 -0.00185 -0.00205 1.92001 A11 1.92207 -0.00027 -0.00019 -0.00185 -0.00205 1.92001 A12 1.92207 -0.00027 -0.00019 -0.00185 -0.00205 1.92001 A13 1.92207 -0.00027 -0.00019 -0.00185 -0.00205 1.92001 A14 1.60852 -0.00061 0.00017 -0.00405 -0.00389 1.60463 D1 -1.96122 0.00059 0.00018 0.00404 0.00421 -1.95701 D2 1.96118 -0.00059 -0.00017 -0.00401 -0.00418 1.95700 D3 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 D4 1.96122 -0.00059 -0.00018 -0.00404 -0.00421 1.95701 D5 -1.96118 0.00059 0.00017 0.00401 0.00418 -1.95700 D6 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 D7 1.96122 -0.00059 -0.00018 -0.00404 -0.00421 1.95701 D8 -1.96118 0.00059 0.00017 0.00401 0.00418 -1.95700 D9 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 D10 -1.96122 0.00059 0.00018 0.00404 0.00421 -1.95701 D11 1.96118 -0.00059 -0.00017 -0.00401 -0.00418 1.95700 D12 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.014154 0.001800 NO RMS Displacement 0.003949 0.001200 NO Predicted change in Energy=-4.582186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.760727 -1.823252 2 17 0 0.000000 2.760715 1.823274 3 17 0 0.000000 -2.760727 -1.823252 4 17 0 0.000000 -2.760715 1.823274 5 35 0 1.789064 0.000000 0.000003 6 35 0 -1.789064 0.000000 0.000003 7 13 0 0.000000 1.729540 0.000008 8 13 0 0.000000 -1.729540 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.646526 0.000000 3 Cl 5.521455 6.616909 0.000000 4 Cl 6.616909 5.521430 3.646526 0.000000 5 Br 3.761200 3.761199 3.761200 3.761199 0.000000 6 Br 3.761200 3.761199 3.761200 3.761199 3.578129 7 Al 2.094665 2.094665 4.846316 4.846307 2.488385 8 Al 4.846316 4.846307 2.094665 2.094665 2.488385 6 7 8 6 Br 0.000000 7 Al 2.488385 0.000000 8 Al 2.488385 3.459081 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] 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 17 0 0.000000 2.760727 -1.823259 2 17 0 0.000000 2.760715 1.823267 3 17 0 0.000000 -2.760727 -1.823259 4 17 0 0.000000 -2.760715 1.823267 5 35 0 1.789064 0.000000 -0.000004 6 35 0 -1.789064 0.000000 -0.000004 7 13 0 0.000000 1.729540 0.000001 8 13 0 0.000000 -1.729540 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5209115 0.2986029 0.2916734 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.7989039602 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 21 41 NBsUse= 124 1.00D-06 NBFU= 45 17 21 41 Initial guess read from the read-write file. 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 (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) 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. Keep R1 ints in memory in canonical form, NReq=37524582. SCF Done: E(RB3LYP) = -2352.40628313 A.U. after 8 cycles Convg = 0.3308D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 17 0.000000000 -0.000509882 0.000082340 2 17 0.000000000 -0.000509869 -0.000082367 3 17 0.000000000 0.000509882 0.000082340 4 17 0.000000000 0.000509869 -0.000082367 5 35 -0.000306171 0.000000000 -0.000000014 6 35 0.000306171 0.000000000 -0.000000014 7 13 0.000000000 0.001202945 0.000000040 8 13 0.000000000 -0.001202945 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202945 RMS 0.000415765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000762928 RMS 0.000317386 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.62D-05 DEPred=-4.58D-05 R= 1.44D+00 SS= 1.41D+00 RLast= 3.06D-02 DXNew= 8.3868D-01 9.1751D-02 Trust test= 1.44D+00 RLast= 3.06D-02 DXMaxT set to 4.99D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05816 0.08029 0.09352 0.09410 Eigenvalues --- 0.09759 0.13078 0.13976 0.13976 0.13976 Eigenvalues --- 0.13976 0.16386 0.17326 0.24835 0.25039 Eigenvalues --- 0.25334 0.25334 0.25334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.12583755D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65233 -0.65233 Iteration 1 RMS(Cart)= 0.00431077 RMS(Int)= 0.00001787 Iteration 2 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 ClnCor: largest displacement from symmetrization is 4.62D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95834 -0.00032 -0.00278 -0.00004 -0.00283 3.95552 R2 3.95834 -0.00032 -0.00279 -0.00004 -0.00283 3.95552 R3 3.95834 -0.00032 -0.00278 -0.00004 -0.00283 3.95552 R4 3.95834 -0.00032 -0.00279 -0.00004 -0.00283 3.95552 R5 4.70237 -0.00005 0.00712 -0.00336 0.00376 4.70612 R6 4.70237 -0.00005 0.00712 -0.00336 0.00376 4.70612 R7 4.70237 -0.00005 0.00712 -0.00336 0.00376 4.70612 R8 4.70237 -0.00005 0.00712 -0.00336 0.00376 4.70612 A1 1.53697 0.00035 0.00254 0.00131 0.00386 1.54082 A2 1.53697 0.00035 0.00254 0.00131 0.00386 1.54082 A3 2.11216 0.00076 0.00566 0.00358 0.00924 2.12140 A4 1.92001 -0.00018 -0.00134 -0.00091 -0.00226 1.91776 A5 1.92001 -0.00018 -0.00134 -0.00091 -0.00226 1.91776 A6 1.92001 -0.00018 -0.00134 -0.00091 -0.00226 1.91776 A7 1.92001 -0.00018 -0.00134 -0.00091 -0.00226 1.91776 A8 1.60463 -0.00035 -0.00254 -0.00131 -0.00386 1.60077 A9 2.11216 0.00076 0.00566 0.00358 0.00924 2.12140 A10 1.92001 -0.00018 -0.00134 -0.00091 -0.00226 1.91776 A11 1.92001 -0.00018 -0.00134 -0.00091 -0.00226 1.91776 A12 1.92001 -0.00018 -0.00134 -0.00091 -0.00226 1.91776 A13 1.92001 -0.00018 -0.00134 -0.00091 -0.00226 1.91776 A14 1.60463 -0.00035 -0.00254 -0.00131 -0.00386 1.60077 D1 -1.95701 0.00037 0.00275 0.00168 0.00441 -1.95259 D2 1.95700 -0.00037 -0.00273 -0.00168 -0.00440 1.95260 D3 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D4 1.95701 -0.00037 -0.00275 -0.00168 -0.00441 1.95259 D5 -1.95700 0.00037 0.00273 0.00168 0.00440 -1.95260 D6 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D7 1.95701 -0.00037 -0.00275 -0.00168 -0.00441 1.95259 D8 -1.95700 0.00037 0.00273 0.00168 0.00440 -1.95260 D9 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D10 -1.95701 0.00037 0.00275 0.00168 0.00441 -1.95259 D11 1.95700 -0.00037 -0.00273 -0.00168 -0.00440 1.95260 D12 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.009129 0.001800 NO RMS Displacement 0.004306 0.001200 NO Predicted change in Energy=-1.932189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.756381 -1.826697 2 17 0 0.000000 2.756390 1.826709 3 17 0 0.000000 -2.756381 -1.826697 4 17 0 0.000000 -2.756390 1.826709 5 35 0 1.787153 0.000000 0.000013 6 35 0 -1.787153 0.000000 0.000013 7 13 0 0.000000 1.734371 0.000008 8 13 0 0.000000 -1.734371 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.653406 0.000000 3 Cl 5.512762 6.613472 0.000000 4 Cl 6.613472 5.512780 3.653406 0.000000 5 Br 3.758779 3.758779 3.758779 3.758779 0.000000 6 Br 3.758779 3.758779 3.758779 3.758779 3.574306 7 Al 2.093169 2.093169 4.848062 4.848068 2.490373 8 Al 4.848062 4.848068 2.093169 2.093169 2.490373 6 7 8 6 Br 0.000000 7 Al 2.490373 0.000000 8 Al 2.490373 3.468742 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] 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 17 0 0.000000 2.756381 -1.826706 2 17 0 0.000000 2.756390 1.826699 3 17 0 0.000000 -2.756381 -1.826706 4 17 0 0.000000 -2.756390 1.826699 5 35 0 1.787153 0.000000 0.000004 6 35 0 -1.787153 0.000000 0.000004 7 13 0 0.000000 1.734371 -0.000001 8 13 0 0.000000 -1.734371 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205481 0.2987242 0.2922675 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.8370391776 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 21 41 NBsUse= 124 1.00D-06 NBFU= 45 17 21 41 Initial guess read from the read-write file. 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 (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) 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. Keep R1 ints in memory in canonical form, NReq=37524582. SCF Done: E(RB3LYP) = -2352.40630543 A.U. after 8 cycles Convg = 0.2078D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 17 0.000000000 -0.000065272 -0.000141828 2 17 0.000000000 -0.000065264 0.000141810 3 17 0.000000000 0.000065272 -0.000141828 4 17 0.000000000 0.000065264 0.000141810 5 35 -0.000233442 0.000000000 -0.000000034 6 35 0.000233442 0.000000000 -0.000000034 7 13 0.000000000 -0.000087047 0.000000052 8 13 0.000000000 0.000087047 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233442 RMS 0.000096098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000240397 RMS 0.000105118 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.23D-05 DEPred=-1.93D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 2.27D-02 DXNew= 8.3868D-01 6.8064D-02 Trust test= 1.15D+00 RLast= 2.27D-02 DXMaxT set to 4.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05728 0.08029 0.09360 0.09401 Eigenvalues --- 0.09485 0.09844 0.13907 0.13907 0.13907 Eigenvalues --- 0.13907 0.16468 0.17369 0.24943 0.25334 Eigenvalues --- 0.25334 0.25334 0.26258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.11190697D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63239 -1.02794 0.39555 Iteration 1 RMS(Cart)= 0.00213572 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 ClnCor: largest displacement from symmetrization is 2.77D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95552 0.00009 -0.00010 0.00038 0.00028 3.95580 R2 3.95552 0.00009 -0.00010 0.00038 0.00028 3.95580 R3 3.95552 0.00009 -0.00010 0.00038 0.00028 3.95580 R4 3.95552 0.00009 -0.00010 0.00038 0.00028 3.95580 R5 4.70612 -0.00016 -0.00194 0.00019 -0.00175 4.70437 R6 4.70612 -0.00016 -0.00194 0.00019 -0.00175 4.70437 R7 4.70612 -0.00016 -0.00194 0.00019 -0.00175 4.70437 R8 4.70612 -0.00016 -0.00194 0.00019 -0.00175 4.70437 A1 1.54082 0.00000 0.00090 -0.00036 0.00054 1.54136 A2 1.54082 0.00000 0.00090 -0.00036 0.00054 1.54136 A3 2.12140 0.00024 0.00241 0.00051 0.00292 2.12432 A4 1.91776 -0.00008 -0.00062 -0.00023 -0.00084 1.91691 A5 1.91776 -0.00008 -0.00062 -0.00023 -0.00084 1.91691 A6 1.91776 -0.00008 -0.00062 -0.00023 -0.00084 1.91691 A7 1.91776 -0.00008 -0.00062 -0.00023 -0.00084 1.91691 A8 1.60077 0.00000 -0.00090 0.00036 -0.00054 1.60023 A9 2.12140 0.00024 0.00241 0.00051 0.00292 2.12432 A10 1.91776 -0.00008 -0.00062 -0.00023 -0.00084 1.91691 A11 1.91776 -0.00008 -0.00062 -0.00023 -0.00084 1.91691 A12 1.91776 -0.00008 -0.00062 -0.00023 -0.00084 1.91691 A13 1.91776 -0.00008 -0.00062 -0.00023 -0.00084 1.91691 A14 1.60077 0.00000 -0.00090 0.00036 -0.00054 1.60023 D1 -1.95259 0.00010 0.00112 0.00014 0.00127 -1.95132 D2 1.95260 -0.00010 -0.00113 -0.00015 -0.00128 1.95132 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95259 -0.00010 -0.00112 -0.00014 -0.00127 1.95132 D5 -1.95260 0.00010 0.00113 0.00015 0.00128 -1.95132 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95259 -0.00010 -0.00112 -0.00014 -0.00127 1.95132 D8 -1.95260 0.00010 0.00113 0.00015 0.00128 -1.95132 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95259 0.00010 0.00112 0.00014 0.00127 -1.95132 D11 1.95260 -0.00010 -0.00113 -0.00015 -0.00128 1.95132 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.005210 0.001800 NO RMS Displacement 0.002136 0.001200 NO Predicted change in Energy=-1.640839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.753630 -1.828314 2 17 0 0.000000 2.753633 1.828328 3 17 0 0.000000 -2.753630 -1.828314 4 17 0 0.000000 -2.753633 1.828328 5 35 0 1.786019 0.000000 0.000010 6 35 0 -1.786019 0.000000 0.000010 7 13 0 0.000000 1.734210 0.000008 8 13 0 0.000000 -1.734210 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656642 0.000000 3 Cl 5.507260 6.610671 0.000000 4 Cl 6.610671 5.507266 3.656642 0.000000 5 Br 3.757008 3.757008 3.757008 3.757008 0.000000 6 Br 3.757008 3.757008 3.757008 3.757008 3.572037 7 Al 2.093317 2.093317 4.845974 4.845977 2.489447 8 Al 4.845974 4.845977 2.093317 2.093317 2.489447 6 7 8 6 Br 0.000000 7 Al 2.489447 0.000000 8 Al 2.489447 3.468420 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] 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 17 0 0.000000 2.753630 -1.828322 2 17 0 0.000000 2.753633 1.828320 3 17 0 0.000000 -2.753630 -1.828322 4 17 0 0.000000 -2.753633 1.828320 5 35 0 1.786019 0.000000 0.000001 6 35 0 -1.786019 0.000000 0.000001 7 13 0 0.000000 1.734210 0.000000 8 13 0 0.000000 -1.734210 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5204476 0.2989584 0.2927402 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9627524685 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 21 41 NBsUse= 124 1.00D-06 NBFU= 45 17 21 41 Initial guess read from the read-write file. 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 (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) 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. Keep R1 ints in memory in canonical form, NReq=37524582. SCF Done: E(RB3LYP) = -2352.40630776 A.U. after 7 cycles Convg = 0.2881D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 17 0.000000000 -0.000002774 -0.000045658 2 17 0.000000000 -0.000002773 0.000045652 3 17 0.000000000 0.000002774 -0.000045658 4 17 0.000000000 0.000002773 0.000045652 5 35 0.000032261 0.000000000 -0.000000008 6 35 -0.000032261 0.000000000 -0.000000008 7 13 0.000000000 -0.000060823 0.000000014 8 13 0.000000000 0.000060823 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060823 RMS 0.000027271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073939 RMS 0.000034399 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.33D-06 DEPred=-1.64D-06 R= 1.42D+00 SS= 1.41D+00 RLast= 7.03D-03 DXNew= 8.3868D-01 2.1088D-02 Trust test= 1.42D+00 RLast= 7.03D-03 DXMaxT set to 4.99D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05715 0.07523 0.08029 0.09362 Eigenvalues --- 0.09401 0.09864 0.13894 0.13894 0.13894 Eigenvalues --- 0.13894 0.16486 0.17379 0.24991 0.25334 Eigenvalues --- 0.25334 0.25334 0.25500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.08929517D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.86609 -1.35208 0.77458 -0.28858 Iteration 1 RMS(Cart)= 0.00076720 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 1.26D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95580 0.00004 0.00038 -0.00012 0.00027 3.95606 R2 3.95580 0.00004 0.00038 -0.00012 0.00027 3.95606 R3 3.95580 0.00004 0.00038 -0.00012 0.00027 3.95606 R4 3.95580 0.00004 0.00038 -0.00012 0.00027 3.95606 R5 4.70437 -0.00001 -0.00019 -0.00007 -0.00026 4.70411 R6 4.70437 -0.00001 -0.00019 -0.00007 -0.00026 4.70411 R7 4.70437 -0.00001 -0.00019 -0.00007 -0.00026 4.70411 R8 4.70437 -0.00001 -0.00019 -0.00007 -0.00026 4.70411 A1 1.54136 -0.00007 -0.00028 -0.00020 -0.00048 1.54088 A2 1.54136 -0.00007 -0.00028 -0.00020 -0.00048 1.54088 A3 2.12432 0.00005 0.00054 0.00007 0.00061 2.12492 A4 1.91691 -0.00003 -0.00022 -0.00006 -0.00029 1.91663 A5 1.91691 -0.00003 -0.00022 -0.00006 -0.00029 1.91663 A6 1.91691 -0.00003 -0.00022 -0.00006 -0.00029 1.91663 A7 1.91691 -0.00003 -0.00022 -0.00006 -0.00029 1.91663 A8 1.60023 0.00007 0.00028 0.00020 0.00048 1.60071 A9 2.12432 0.00005 0.00054 0.00007 0.00061 2.12492 A10 1.91691 -0.00003 -0.00022 -0.00006 -0.00029 1.91663 A11 1.91691 -0.00003 -0.00022 -0.00006 -0.00029 1.91663 A12 1.91691 -0.00003 -0.00022 -0.00006 -0.00029 1.91663 A13 1.91691 -0.00003 -0.00022 -0.00006 -0.00029 1.91663 A14 1.60023 0.00007 0.00028 0.00020 0.00048 1.60071 D1 -1.95132 0.00001 0.00017 -0.00001 0.00016 -1.95116 D2 1.95132 -0.00001 -0.00018 0.00001 -0.00017 1.95116 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95132 -0.00001 -0.00017 0.00001 -0.00016 1.95116 D5 -1.95132 0.00001 0.00018 -0.00001 0.00017 -1.95116 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95132 -0.00001 -0.00017 0.00001 -0.00016 1.95116 D8 -1.95132 0.00001 0.00018 -0.00001 0.00017 -1.95116 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95132 0.00001 0.00017 -0.00001 0.00016 -1.95116 D11 1.95132 -0.00001 -0.00018 0.00001 -0.00017 1.95116 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001918 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-7.608525D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.752619 -1.828745 2 17 0 0.000000 2.752618 1.828762 3 17 0 0.000000 -2.752619 -1.828745 4 17 0 0.000000 -2.752618 1.828762 5 35 0 1.786335 0.000000 0.000008 6 35 0 -1.786335 0.000000 0.000008 7 13 0 0.000000 1.733685 0.000008 8 13 0 0.000000 -1.733685 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657507 0.000000 3 Cl 5.505238 6.609463 0.000000 4 Cl 6.609463 5.505237 3.657507 0.000000 5 Br 3.756626 3.756627 3.756626 3.756627 0.000000 6 Br 3.756626 3.756627 3.756626 3.756627 3.572670 7 Al 2.093458 2.093458 4.844715 4.844714 2.489309 8 Al 4.844715 4.844714 2.093458 2.093458 2.489309 6 7 8 6 Br 0.000000 7 Al 2.489309 0.000000 8 Al 2.489309 3.467370 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] 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 17 0 0.000000 2.752619 -1.828754 2 17 0 0.000000 2.752618 1.828754 3 17 0 0.000000 -2.752619 -1.828754 4 17 0 0.000000 -2.752618 1.828754 5 35 0 1.786335 0.000000 0.000000 6 35 0 -1.786335 0.000000 0.000000 7 13 0 0.000000 1.733685 0.000000 8 13 0 0.000000 -1.733685 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202334 0.2990746 0.2928589 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0064213090 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 21 41 NBsUse= 124 1.00D-06 NBFU= 45 17 21 41 Initial guess read from the read-write file. 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 (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) 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. Keep R1 ints in memory in canonical form, NReq=37524582. SCF Done: E(RB3LYP) = -2352.40630796 A.U. after 6 cycles Convg = 0.3471D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 17 0.000000000 -0.000006735 0.000003967 2 17 0.000000000 -0.000006736 -0.000003966 3 17 0.000000000 0.000006735 0.000003967 4 17 0.000000000 0.000006736 -0.000003966 5 35 0.000024529 0.000000000 0.000000002 6 35 -0.000024529 0.000000000 0.000000002 7 13 0.000000000 -0.000001210 -0.000000003 8 13 0.000000000 0.000001210 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024529 RMS 0.000007775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028985 RMS 0.000011182 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.00D-07 DEPred=-7.61D-08 R= 2.63D+00 Trust test= 2.63D+00 RLast= 1.76D-03 DXMaxT set to 4.99D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.05651 0.07645 0.08029 0.09361 Eigenvalues --- 0.09402 0.09861 0.13590 0.13899 0.13899 Eigenvalues --- 0.13899 0.13899 0.16484 0.17378 0.25334 Eigenvalues --- 0.25334 0.25334 0.25979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.15458642D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.89388 -1.43980 0.82147 -0.43153 0.15598 Iteration 1 RMS(Cart)= 0.00028282 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000081 ClnCor: largest displacement from symmetrization is 2.99D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95606 -0.00001 -0.00003 0.00000 -0.00003 3.95603 R2 3.95606 -0.00001 -0.00003 0.00000 -0.00003 3.95603 R3 3.95606 -0.00001 -0.00003 0.00000 -0.00003 3.95603 R4 3.95606 -0.00001 -0.00003 0.00000 -0.00003 3.95603 R5 4.70411 0.00000 0.00005 0.00000 0.00005 4.70417 R6 4.70411 0.00000 0.00005 0.00000 0.00005 4.70417 R7 4.70411 0.00000 0.00005 0.00000 0.00005 4.70417 R8 4.70411 0.00000 0.00005 0.00000 0.00005 4.70417 A1 1.54088 -0.00003 -0.00027 0.00000 -0.00027 1.54061 A2 1.54088 -0.00003 -0.00027 0.00000 -0.00027 1.54061 A3 2.12492 0.00001 0.00014 0.00000 0.00014 2.12507 A4 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91653 A5 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91653 A6 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91653 A7 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91653 A8 1.60071 0.00003 0.00027 0.00000 0.00027 1.60098 A9 2.12492 0.00001 0.00014 0.00000 0.00014 2.12507 A10 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91653 A11 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91653 A12 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91653 A13 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91653 A14 1.60071 0.00003 0.00027 0.00000 0.00027 1.60098 D1 -1.95116 0.00000 0.00001 0.00000 0.00001 -1.95114 D2 1.95116 0.00000 -0.00001 0.00000 -0.00001 1.95114 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95116 0.00000 -0.00001 0.00000 -0.00001 1.95114 D5 -1.95116 0.00000 0.00001 0.00000 0.00001 -1.95114 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95116 0.00000 -0.00001 0.00000 -0.00001 1.95114 D8 -1.95116 0.00000 0.00001 0.00000 0.00001 -1.95114 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95116 0.00000 0.00001 0.00000 0.00001 -1.95114 D11 1.95116 0.00000 -0.00001 0.00000 -0.00001 1.95114 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-1.422043D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0935 -DE/DX = 0.0 ! ! R2 R(2,7) 2.0935 -DE/DX = 0.0 ! ! R3 R(3,8) 2.0935 -DE/DX = 0.0 ! ! R4 R(4,8) 2.0935 -DE/DX = 0.0 ! ! R5 R(5,7) 2.4893 -DE/DX = 0.0 ! ! R6 R(5,8) 2.4893 -DE/DX = 0.0 ! ! R7 R(6,7) 2.4893 -DE/DX = 0.0 ! ! R8 R(6,8) 2.4893 -DE/DX = 0.0 ! ! A1 A(7,5,8) 88.2861 -DE/DX = 0.0 ! ! A2 A(7,6,8) 88.2861 -DE/DX = 0.0 ! ! A3 A(1,7,2) 121.7492 -DE/DX = 0.0 ! ! A4 A(1,7,5) 109.8147 -DE/DX = 0.0 ! ! A5 A(1,7,6) 109.8147 -DE/DX = 0.0 ! ! A6 A(2,7,5) 109.8147 -DE/DX = 0.0 ! ! A7 A(2,7,6) 109.8147 -DE/DX = 0.0 ! ! A8 A(5,7,6) 91.7139 -DE/DX = 0.0 ! ! A9 A(3,8,4) 121.7492 -DE/DX = 0.0 ! ! A10 A(3,8,5) 109.8147 -DE/DX = 0.0 ! ! A11 A(3,8,6) 109.8147 -DE/DX = 0.0 ! ! A12 A(4,8,5) 109.8147 -DE/DX = 0.0 ! ! A13 A(4,8,6) 109.8147 -DE/DX = 0.0 ! ! A14 A(5,8,6) 91.7139 -DE/DX = 0.0 ! ! D1 D(8,5,7,1) -111.793 -DE/DX = 0.0 ! ! D2 D(8,5,7,2) 111.793 -DE/DX = 0.0 ! ! D3 D(8,5,7,6) 0.0 -DE/DX = 0.0 ! ! D4 D(7,5,8,3) 111.793 -DE/DX = 0.0 ! ! D5 D(7,5,8,4) -111.793 -DE/DX = 0.0 ! ! D6 D(7,5,8,6) 0.0 -DE/DX = 0.0 ! ! D7 D(8,6,7,1) 111.793 -DE/DX = 0.0 ! ! D8 D(8,6,7,2) -111.793 -DE/DX = 0.0 ! ! D9 D(8,6,7,5) 0.0 -DE/DX = 0.0 ! ! D10 D(7,6,8,3) -111.793 -DE/DX = 0.0 ! ! D11 D(7,6,8,4) 111.793 -DE/DX = 0.0 ! ! D12 D(7,6,8,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.752619 -1.828745 2 17 0 0.000000 2.752618 1.828762 3 17 0 0.000000 -2.752619 -1.828745 4 17 0 0.000000 -2.752618 1.828762 5 35 0 1.786335 0.000000 0.000008 6 35 0 -1.786335 0.000000 0.000008 7 13 0 0.000000 1.733685 0.000008 8 13 0 0.000000 -1.733685 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657507 0.000000 3 Cl 5.505238 6.609463 0.000000 4 Cl 6.609463 5.505237 3.657507 0.000000 5 Br 3.756626 3.756627 3.756626 3.756627 0.000000 6 Br 3.756626 3.756627 3.756626 3.756627 3.572670 7 Al 2.093458 2.093458 4.844715 4.844714 2.489309 8 Al 4.844715 4.844714 2.093458 2.093458 2.489309 6 7 8 6 Br 0.000000 7 Al 2.489309 0.000000 8 Al 2.489309 3.467370 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] 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 17 0 0.000000 2.752619 -1.828754 2 17 0 0.000000 2.752618 1.828754 3 17 0 0.000000 -2.752619 -1.828754 4 17 0 0.000000 -2.752618 1.828754 5 35 0 1.786335 0.000000 0.000000 6 35 0 -1.786335 0.000000 0.000000 7 13 0 0.000000 1.733685 0.000000 8 13 0 0.000000 -1.733685 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202334 0.2990746 0.2928589 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15906 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82359 -0.49396 -0.48450 -0.43059 -0.42576 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40317 -0.38049 -0.37061 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06246 -0.03020 0.01473 0.01670 Alpha virt. eigenvalues -- 0.02757 0.02922 0.04712 0.08944 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14950 0.16251 0.17931 0.18188 Alpha virt. eigenvalues -- 0.21433 0.32020 0.32839 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41243 0.43201 Alpha virt. eigenvalues -- 0.43427 0.43575 0.45084 0.45511 0.46127 Alpha virt. eigenvalues -- 0.48468 0.50125 0.50686 0.53933 0.55139 Alpha virt. eigenvalues -- 0.55990 0.57299 0.59705 0.60594 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62568 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68128 0.68424 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85219 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86535 0.89334 0.90275 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98987 1.01985 1.20466 Alpha virt. eigenvalues -- 1.21259 1.27168 1.27696 19.05600 19.81326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828087 -0.017308 0.000047 -0.000001 -0.017813 -0.017813 2 Cl -0.017308 16.828087 -0.000001 0.000047 -0.017813 -0.017813 3 Cl 0.000047 -0.000001 16.828087 -0.017308 -0.017813 -0.017813 4 Cl -0.000001 0.000047 -0.017308 16.828087 -0.017813 -0.017813 5 Br -0.017813 -0.017813 -0.017813 -0.017813 6.815897 -0.047376 6 Br -0.017813 -0.017813 -0.017813 -0.017813 -0.047376 6.815897 7 Al 0.412326 0.412326 -0.004219 -0.004219 0.213346 0.213346 8 Al -0.004219 -0.004219 0.412326 0.412326 0.213346 0.213346 7 8 1 Cl 0.412326 -0.004219 2 Cl 0.412326 -0.004219 3 Cl -0.004219 0.412326 4 Cl -0.004219 0.412326 5 Br 0.213346 0.213346 6 Br 0.213346 0.213346 7 Al 11.303417 -0.036899 8 Al -0.036899 11.303417 Mulliken atomic charges: 1 1 Cl -0.183307 2 Cl -0.183307 3 Cl -0.183307 4 Cl -0.183307 5 Br -0.123962 6 Br -0.123962 7 Al 0.490576 8 Al 0.490576 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183307 2 Cl -0.183307 3 Cl -0.183307 4 Cl -0.183307 5 Br -0.123962 6 Br -0.123962 7 Al 0.490576 8 Al 0.490576 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3339.0027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.1869 YY= -115.7073 ZZ= -114.1679 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1671 YY= -4.3532 ZZ= -2.8139 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.4183 YYYY= -2992.0157 ZZZZ= -1154.9279 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -580.4039 XXZZ= -317.4320 YYZZ= -710.3003 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500064213090D+02 E-N=-7.084687797829D+03 KE= 2.329846248790D+03 Symmetry A1 KE= 1.052668290960D+03 Symmetry A2 KE= 1.121263875890D+02 Symmetry B1 KE= 1.143787417141D+02 Symmetry B2 KE= 1.050672828527D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Feb-2013\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\6-31G Optimi sation Isomer 1\\0,1\Cl,0.,2.7526188719,-1.828745334\Cl,0.,2.752618272 3,1.828762162\Cl,0.,-2.7526188719,-1.828745334\Cl,0.,-2.7526182723,1.8 28762162\Br,1.7863351689,0.,0.0000079232\Br,-1.7863351689,0.,0.0000079 232\Al,0.,1.7336850133,0.0000082488\Al,0.,-1.7336850133,0.0000082488\\ Version=EM64L-G09RevC.01\State=1-A1\HF=-2352.406308\RMSD=3.471e-09\RMS F=7.775e-06\Dipole=0.,0.,-0.0000001\Quadrupole=5.3285767,-3.2365297,-2 .092047,0.,0.,0.\PG=C02V [SGV(Al2Cl4),SGV'(Br2)]\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 3 minutes 55.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:13:16 2013.