Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72956/Gau-8121.inp -scrdir=/home/scan-user-1/run/72956/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8122. 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=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3911279.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; --------------- al2br2cl4pseudo --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.76065 0.00002 0.00001 Al -1.76065 0.00002 -0.00001 Cl 2.80045 -1.90365 0. Cl 2.80013 1.90386 -0.00001 Cl -2.80039 -1.90369 0. Cl -2.80019 1.90383 0.00002 Br -0.00001 -0.00009 -1.80997 Br 0.00001 -0.00009 1.80997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1691 estimate D2E/DX2 ! ! R2 R(1,4) 2.1691 estimate D2E/DX2 ! ! R3 R(1,7) 2.5251 estimate D2E/DX2 ! ! R4 R(1,8) 2.525 estimate D2E/DX2 ! ! R5 R(2,5) 2.1691 estimate D2E/DX2 ! ! R6 R(2,6) 2.1691 estimate D2E/DX2 ! ! R7 R(2,7) 2.525 estimate D2E/DX2 ! ! R8 R(2,8) 2.5251 estimate D2E/DX2 ! ! A1 A(3,1,4) 122.7223 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.5241 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.5244 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.5225 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.5232 estimate D2E/DX2 ! ! A6 A(7,1,8) 91.5827 estimate D2E/DX2 ! ! A7 A(5,2,6) 122.7223 estimate D2E/DX2 ! ! A8 A(5,2,7) 109.5234 estimate D2E/DX2 ! ! A9 A(5,2,8) 109.5231 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.5242 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.5235 estimate D2E/DX2 ! ! A12 A(7,2,8) 91.5826 estimate D2E/DX2 ! ! A13 A(1,7,2) 88.4173 estimate D2E/DX2 ! ! A14 A(1,8,2) 88.4175 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 111.3836 estimate D2E/DX2 ! ! D2 D(4,1,7,2) -111.3721 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0049 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -111.3834 estimate D2E/DX2 ! ! D5 D(4,1,8,2) 111.3715 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -0.0049 estimate D2E/DX2 ! ! D7 D(5,2,7,1) -111.3821 estimate D2E/DX2 ! ! D8 D(6,2,7,1) 111.3728 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -0.0049 estimate D2E/DX2 ! ! D10 D(5,2,8,1) 111.3823 estimate D2E/DX2 ! ! D11 D(6,2,8,1) -111.3734 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0049 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 1.760652 0.000020 0.000007 2 13 0 -1.760653 0.000015 -0.000005 3 17 0 2.800447 -1.903650 -0.000001 4 17 0 2.800133 1.903864 -0.000009 5 17 0 -2.800390 -1.903689 0.000001 6 17 0 -2.800191 1.903826 0.000015 7 35 0 -0.000007 -0.000090 -1.809972 8 35 0 0.000007 -0.000093 1.809968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521305 0.000000 3 Cl 2.169132 4.942426 0.000000 4 Cl 2.169134 4.942207 3.807514 0.000000 5 Cl 4.942389 2.169134 5.600837 6.772246 0.000000 6 Cl 4.942243 2.169132 6.772298 5.600324 3.807515 7 Br 2.525063 2.525046 3.839541 3.839504 3.839510 8 Br 2.525041 2.525060 3.839529 3.839502 3.839516 6 7 8 6 Cl 0.000000 7 Br 3.839529 0.000000 8 Br 3.839524 3.619940 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.760652 0.000020 -0.000007 2 13 0 1.760653 0.000015 0.000005 3 17 0 -2.800447 -1.903651 0.000001 4 17 0 -2.800133 1.903863 0.000009 5 17 0 2.800390 -1.903689 -0.000001 6 17 0 2.800191 1.903826 -0.000015 7 35 0 0.000007 -0.000090 1.809972 8 35 0 -0.000007 -0.000093 -1.809968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935241 0.2853508 0.2837292 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 124 symmetry adapted basis functions of A 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 730.4704532413 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3916. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39882584 A.U. after 12 cycles Convg = 0.4889D-08 -V/T = 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53957-101.53956-101.53956-101.53955 -56.17557 Alpha occ. eigenvalues -- -56.17556 -9.47197 -9.47196 -9.47193 -9.47193 Alpha occ. eigenvalues -- -7.23200 -7.23200 -7.23199 -7.23199 -7.22686 Alpha occ. eigenvalues -- -7.22685 -7.22683 -7.22683 -7.22670 -7.22668 Alpha occ. eigenvalues -- -7.22668 -7.22667 -4.26092 -4.26091 -2.81533 Alpha occ. eigenvalues -- -2.81533 -2.81435 -2.81435 -2.81190 -2.81189 Alpha occ. eigenvalues -- -0.85044 -0.83516 -0.82788 -0.82699 -0.82689 Alpha occ. eigenvalues -- -0.82570 -0.49280 -0.48423 -0.42924 -0.42237 Alpha occ. eigenvalues -- -0.41471 -0.40191 -0.40054 -0.38152 -0.37018 Alpha occ. eigenvalues -- -0.36897 -0.35406 -0.35386 -0.35152 -0.34646 Alpha occ. eigenvalues -- -0.34527 -0.34092 -0.33820 -0.33535 Alpha virt. eigenvalues -- -0.09086 -0.08437 -0.04318 0.00115 0.00283 Alpha virt. eigenvalues -- 0.01240 0.01930 0.03551 0.08476 0.11992 Alpha virt. eigenvalues -- 0.12833 0.14886 0.15331 0.17310 0.17502 Alpha virt. eigenvalues -- 0.20971 0.31842 0.33151 0.33467 0.33562 Alpha virt. eigenvalues -- 0.34342 0.34456 0.34920 0.41810 0.43223 Alpha virt. eigenvalues -- 0.43558 0.44808 0.45675 0.46191 0.46214 Alpha virt. eigenvalues -- 0.48230 0.49875 0.50309 0.52706 0.54081 Alpha virt. eigenvalues -- 0.55092 0.55692 0.57992 0.59305 0.59505 Alpha virt. eigenvalues -- 0.60360 0.62004 0.62113 0.62705 0.65821 Alpha virt. eigenvalues -- 0.67107 0.67706 0.79429 0.85182 0.85196 Alpha virt. eigenvalues -- 0.85280 0.85377 0.85380 0.85464 0.85549 Alpha virt. eigenvalues -- 0.86152 0.88507 0.89014 0.90081 0.91121 Alpha virt. eigenvalues -- 0.92793 0.93134 0.96018 0.99045 1.16591 Alpha virt. eigenvalues -- 1.17565 1.22168 1.22482 18.96402 19.72944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.282292 -0.034098 0.385096 0.385094 -0.003806 -0.003806 2 Al -0.034098 11.282292 -0.003806 -0.003806 0.385095 0.385095 3 Cl 0.385096 -0.003806 16.883277 -0.013255 0.000036 -0.000001 4 Cl 0.385094 -0.003806 -0.013255 16.883285 -0.000001 0.000036 5 Cl -0.003806 0.385095 0.000036 -0.000001 16.883282 -0.013255 6 Cl -0.003806 0.385095 -0.000001 0.000036 -0.013255 16.883280 7 Br 0.206139 0.206145 -0.015410 -0.015412 -0.015412 -0.015411 8 Br 0.206146 0.206140 -0.015411 -0.015412 -0.015411 -0.015411 7 8 1 Al 0.206139 0.206146 2 Al 0.206145 0.206140 3 Cl -0.015410 -0.015411 4 Cl -0.015412 -0.015412 5 Cl -0.015412 -0.015411 6 Cl -0.015411 -0.015411 7 Br 6.828590 -0.043341 8 Br -0.043341 6.828587 Mulliken atomic charges: 1 1 Al 0.576943 2 Al 0.576944 3 Cl -0.220527 4 Cl -0.220530 5 Cl -0.220529 6 Cl -0.220527 7 Br -0.135889 8 Br -0.135886 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.576943 2 Al 0.576944 3 Cl -0.220527 4 Cl -0.220530 5 Cl -0.220529 6 Cl -0.220527 7 Br -0.135889 8 Br -0.135886 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3487.5084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.5707 YY= -116.2563 ZZ= -104.5983 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7622 YY= -3.4479 ZZ= 8.2101 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0080 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0009 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.0021 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3126.0140 YYYY= -1248.9689 ZZZZ= -724.9555 XXXY= 0.0010 XXXZ= 0.0019 YYYX= 0.0017 YYYZ= 0.0002 ZZZX= 0.0008 ZZZY= 0.0002 XXYY= -755.4048 XXZZ= -601.7181 YYZZ= -336.3714 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= 0.0001 N-N= 7.304704532413D+02 E-N=-7.044975143193D+03 KE= 2.329382451344D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3916. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.013349596 0.000001997 -0.000001091 2 13 -0.013349528 -0.000000124 0.000000440 3 17 -0.010299620 0.019830014 0.000000049 4 17 -0.010295739 -0.019832007 0.000000225 5 17 0.010298647 0.019830613 -0.000000030 6 17 0.010296744 -0.019831541 -0.000000266 7 35 0.000000396 0.000000517 0.007021636 8 35 -0.000000495 0.000000531 -0.007020963 ------------------------------------------------------------------- Cartesian Forces: Max 0.019832007 RMS 0.010108308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022340483 RMS 0.007862872 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 0.06769 0.06769 0.08168 0.08262 Eigenvalues --- 0.09965 0.13836 0.13836 0.13836 0.13836 Eigenvalues --- 0.16097 0.16582 0.17400 0.20695 0.20695 Eigenvalues --- 0.20696 0.20696 0.25000 RFO step: Lambda=-1.05042570D-02 EMin= 2.30000016D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04714217 RMS(Int)= 0.00004942 Iteration 2 RMS(Cart)= 0.00008250 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09907 -0.02234 0.00000 -0.10273 -0.10273 3.99633 R2 4.09907 -0.02234 0.00000 -0.10273 -0.10273 3.99634 R3 4.77168 -0.00504 0.00000 -0.06449 -0.06449 4.70718 R4 4.77164 -0.00504 0.00000 -0.06448 -0.06448 4.70716 R5 4.09907 -0.02234 0.00000 -0.10273 -0.10273 3.99633 R6 4.09907 -0.02234 0.00000 -0.10273 -0.10273 3.99633 R7 4.77164 -0.00504 0.00000 -0.06449 -0.06449 4.70716 R8 4.77167 -0.00504 0.00000 -0.06449 -0.06449 4.70718 A1 2.14191 -0.00092 0.00000 -0.00534 -0.00534 2.13657 A2 1.91156 0.00024 0.00000 0.00139 0.00139 1.91295 A3 1.91156 0.00024 0.00000 0.00140 0.00139 1.91295 A4 1.91153 0.00024 0.00000 0.00140 0.00140 1.91293 A5 1.91154 0.00024 0.00000 0.00140 0.00140 1.91294 A6 1.59842 0.00030 0.00000 0.00183 0.00183 1.60025 A7 2.14191 -0.00092 0.00000 -0.00534 -0.00534 2.13657 A8 1.91154 0.00024 0.00000 0.00140 0.00140 1.91294 A9 1.91154 0.00024 0.00000 0.00140 0.00140 1.91294 A10 1.91156 0.00024 0.00000 0.00140 0.00139 1.91295 A11 1.91155 0.00024 0.00000 0.00140 0.00139 1.91294 A12 1.59842 0.00031 0.00000 0.00183 0.00183 1.60025 A13 1.54317 -0.00030 0.00000 -0.00183 -0.00183 1.54134 A14 1.54318 -0.00031 0.00000 -0.00184 -0.00183 1.54134 D1 1.94401 0.00042 0.00000 0.00244 0.00244 1.94645 D2 -1.94381 -0.00042 0.00000 -0.00247 -0.00247 -1.94628 D3 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D4 -1.94401 -0.00042 0.00000 -0.00244 -0.00244 -1.94645 D5 1.94380 0.00042 0.00000 0.00247 0.00247 1.94627 D6 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D7 -1.94398 -0.00042 0.00000 -0.00245 -0.00245 -1.94643 D8 1.94382 0.00042 0.00000 0.00247 0.00247 1.94629 D9 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D10 1.94399 0.00042 0.00000 0.00245 0.00245 1.94644 D11 -1.94383 -0.00042 0.00000 -0.00246 -0.00247 -1.94630 D12 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 Item Value Threshold Converged? Maximum Force 0.022340 0.000450 NO RMS Force 0.007863 0.000300 NO Maximum Displacement 0.095307 0.001800 NO RMS Displacement 0.047158 0.001200 NO Predicted change in Energy=-5.561936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.735220 0.000025 0.000005 2 13 0 -1.735221 0.000013 -0.000004 3 17 0 2.753884 -1.853234 -0.000003 4 17 0 2.753617 1.853432 -0.000009 5 17 0 -2.753835 -1.853274 0.000002 6 17 0 -2.753667 1.853392 0.000013 7 35 0 -0.000005 -0.000073 -1.787100 8 35 0 0.000004 -0.000076 1.787100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.470441 0.000000 3 Cl 2.114768 4.856602 0.000000 4 Cl 2.114770 4.856422 3.706666 0.000000 5 Cl 4.856576 2.114769 5.507718 6.638652 0.000000 6 Cl 4.856447 2.114768 6.638689 5.507285 3.706666 7 Br 2.490934 2.490921 3.769857 3.769829 3.769837 8 Br 2.490919 2.490933 3.769852 3.769832 3.769840 6 7 8 6 Cl 0.000000 7 Br 3.769849 0.000000 8 Br 3.769845 3.574200 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.735220 0.000016 -0.000005 2 13 0 1.735221 0.000014 0.000004 3 17 0 -2.753879 -1.853245 0.000004 4 17 0 -2.753623 1.853421 0.000009 5 17 0 2.753839 -1.853271 -0.000002 6 17 0 2.753662 1.853395 -0.000013 7 35 0 0.000004 -0.000077 1.787101 8 35 0 -0.000005 -0.000080 -1.787099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5133163 0.2966487 0.2925892 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A 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 745.6382486230 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3972. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40571440 A.U. after 11 cycles Convg = 0.2606D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3972. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.005250404 0.000001039 -0.000000785 2 13 -0.005250351 -0.000000509 0.000000472 3 17 -0.002994646 0.006315815 0.000000056 4 17 -0.002993298 -0.006316536 0.000000155 5 17 0.002994215 0.006316174 -0.000000039 6 17 0.002993721 -0.006316211 -0.000000154 7 35 0.000000311 0.000000113 0.000372768 8 35 -0.000000356 0.000000116 -0.000372472 ------------------------------------------------------------------- Cartesian Forces: Max 0.006316536 RMS 0.003232922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006977421 RMS 0.002415445 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.89D-03 DEPred=-5.56D-03 R= 1.24D+00 SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2861D-01 Trust test= 1.24D+00 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06769 0.07148 0.08199 0.08303 Eigenvalues --- 0.09920 0.13870 0.13870 0.13870 0.13870 Eigenvalues --- 0.14617 0.16380 0.16540 0.17383 0.20695 Eigenvalues --- 0.20696 0.20696 0.25000 RFO step: Lambda=-1.95231172D-04 EMin= 2.30000012D-03 Quartic linear search produced a step of 0.34345. Iteration 1 RMS(Cart)= 0.01545467 RMS(Int)= 0.00002541 Iteration 2 RMS(Cart)= 0.00004700 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99633 -0.00698 -0.03528 -0.00693 -0.04222 3.95412 R2 3.99634 -0.00698 -0.03528 -0.00693 -0.04222 3.95412 R3 4.70718 -0.00039 -0.02215 0.02299 0.00084 4.70802 R4 4.70716 -0.00039 -0.02215 0.02300 0.00085 4.70801 R5 3.99633 -0.00698 -0.03528 -0.00693 -0.04222 3.95412 R6 3.99633 -0.00698 -0.03528 -0.00693 -0.04221 3.95412 R7 4.70716 -0.00039 -0.02215 0.02300 0.00085 4.70801 R8 4.70718 -0.00039 -0.02215 0.02299 0.00084 4.70802 A1 2.13657 -0.00080 -0.00183 -0.00461 -0.00644 2.13013 A2 1.91295 0.00021 0.00048 0.00119 0.00167 1.91462 A3 1.91295 0.00021 0.00048 0.00119 0.00167 1.91462 A4 1.91293 0.00021 0.00048 0.00120 0.00168 1.91460 A5 1.91294 0.00021 0.00048 0.00120 0.00167 1.91461 A6 1.60025 0.00027 0.00063 0.00162 0.00224 1.60249 A7 2.13657 -0.00080 -0.00183 -0.00461 -0.00644 2.13013 A8 1.91294 0.00021 0.00048 0.00120 0.00167 1.91461 A9 1.91294 0.00021 0.00048 0.00120 0.00167 1.91461 A10 1.91295 0.00021 0.00048 0.00119 0.00167 1.91462 A11 1.91294 0.00021 0.00048 0.00120 0.00167 1.91461 A12 1.60025 0.00027 0.00063 0.00162 0.00224 1.60249 A13 1.54134 -0.00027 -0.00063 -0.00162 -0.00224 1.53910 A14 1.54134 -0.00027 -0.00063 -0.00162 -0.00224 1.53910 D1 1.94645 0.00037 0.00084 0.00212 0.00296 1.94941 D2 -1.94628 -0.00037 -0.00085 -0.00214 -0.00299 -1.94928 D3 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D4 -1.94645 -0.00037 -0.00084 -0.00212 -0.00296 -1.94941 D5 1.94627 0.00037 0.00085 0.00214 0.00300 1.94927 D6 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00006 D7 -1.94643 -0.00037 -0.00084 -0.00212 -0.00297 -1.94940 D8 1.94629 0.00037 0.00085 0.00214 0.00299 1.94928 D9 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00006 D10 1.94644 0.00037 0.00084 0.00212 0.00297 1.94940 D11 -1.94630 -0.00037 -0.00085 -0.00214 -0.00299 -1.94929 D12 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 Item Value Threshold Converged? Maximum Force 0.006977 0.000450 NO RMS Force 0.002415 0.000300 NO Maximum Displacement 0.043166 0.001800 NO RMS Displacement 0.015451 0.001200 NO Predicted change in Energy=-6.603948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733527 0.000030 0.000003 2 13 0 -1.733527 0.000011 -0.000002 3 17 0 2.747302 -1.830412 -0.000005 4 17 0 2.747088 1.830592 -0.000007 5 17 0 -2.747261 -1.830455 0.000003 6 17 0 -2.747129 1.830549 0.000011 7 35 0 -0.000004 -0.000054 -1.789365 8 35 0 0.000003 -0.000057 1.789366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467054 0.000000 3 Cl 2.092428 4.840276 0.000000 4 Cl 2.092430 4.840138 3.661004 0.000000 5 Cl 4.840261 2.092429 5.494562 6.602358 0.000000 6 Cl 4.840153 2.092429 6.602379 5.494217 3.661004 7 Br 2.491378 2.491370 3.754958 3.754940 3.754947 8 Br 2.491370 2.491378 3.754957 3.754944 3.754948 6 7 8 6 Cl 0.000000 7 Br 3.754953 0.000000 8 Br 3.754950 3.578731 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733527 0.000013 -0.000003 2 13 0 1.733527 0.000012 0.000002 3 17 0 -2.747293 -1.830434 0.000005 4 17 0 -2.747097 1.830570 0.000008 5 17 0 2.747270 -1.830449 -0.000002 6 17 0 2.747120 1.830555 -0.000011 7 35 0 0.000003 -0.000062 1.789366 8 35 0 -0.000003 -0.000065 -1.789366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5188419 0.2996611 0.2932824 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A 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 750.2715301225 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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= 124 NBsUse= 124 1.00D-06 NBFU= 124 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630158 A.U. after 10 cycles Convg = 0.3592D-08 -V/T = 2.0097 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000715287 0.000000465 -0.000000409 2 13 0.000715320 -0.000000494 0.000000335 3 17 0.000269718 -0.000198756 0.000000047 4 17 0.000269899 0.000198472 0.000000100 5 17 -0.000269843 -0.000198543 -0.000000041 6 17 -0.000269797 0.000198695 -0.000000091 7 35 0.000000137 0.000000080 0.000455552 8 35 -0.000000146 0.000000082 -0.000455493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715320 RMS 0.000280425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000304548 RMS 0.000176031 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 Update second derivatives using D2CorX and points 1 2 3 DE= -5.87D-04 DEPred=-6.60D-04 R= 8.89D-01 SS= 1.41D+00 RLast= 8.56D-02 DXNew= 8.4853D-01 2.5681D-01 Trust test= 8.89D-01 RLast= 8.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06769 0.07157 0.08192 0.08308 Eigenvalues --- 0.09866 0.13912 0.13912 0.13912 0.13912 Eigenvalues --- 0.15404 0.16488 0.17354 0.17904 0.20695 Eigenvalues --- 0.20696 0.20696 0.25093 RFO step: Lambda=-5.40723091D-06 EMin= 2.30000008D-03 Quartic linear search produced a step of -0.03601. Iteration 1 RMS(Cart)= 0.00112524 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95412 0.00030 0.00152 0.00015 0.00167 3.95579 R2 3.95412 0.00030 0.00152 0.00015 0.00167 3.95579 R3 4.70802 -0.00022 -0.00003 -0.00325 -0.00328 4.70474 R4 4.70801 -0.00022 -0.00003 -0.00325 -0.00328 4.70473 R5 3.95412 0.00030 0.00152 0.00015 0.00167 3.95579 R6 3.95412 0.00030 0.00152 0.00015 0.00167 3.95579 R7 4.70801 -0.00022 -0.00003 -0.00325 -0.00328 4.70473 R8 4.70802 -0.00022 -0.00003 -0.00325 -0.00328 4.70474 A1 2.13013 -0.00027 0.00023 -0.00161 -0.00137 2.12876 A2 1.91462 0.00012 -0.00006 0.00063 0.00057 1.91518 A3 1.91462 0.00012 -0.00006 0.00062 0.00057 1.91519 A4 1.91460 0.00013 -0.00006 0.00063 0.00057 1.91517 A5 1.91461 0.00012 -0.00006 0.00063 0.00057 1.91518 A6 1.60249 -0.00020 -0.00008 -0.00059 -0.00067 1.60183 A7 2.13013 -0.00027 0.00023 -0.00161 -0.00137 2.12876 A8 1.91461 0.00012 -0.00006 0.00063 0.00057 1.91518 A9 1.91461 0.00012 -0.00006 0.00063 0.00057 1.91518 A10 1.91462 0.00012 -0.00006 0.00063 0.00057 1.91518 A11 1.91461 0.00012 -0.00006 0.00063 0.00057 1.91518 A12 1.60249 -0.00020 -0.00008 -0.00058 -0.00067 1.60183 A13 1.53910 0.00020 0.00008 0.00059 0.00067 1.53976 A14 1.53910 0.00020 0.00008 0.00058 0.00067 1.53976 D1 1.94941 0.00007 -0.00011 0.00051 0.00041 1.94982 D2 -1.94928 -0.00008 0.00011 -0.00059 -0.00048 -1.94976 D3 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D4 -1.94941 -0.00008 0.00011 -0.00051 -0.00041 -1.94981 D5 1.94927 0.00008 -0.00011 0.00059 0.00049 1.94976 D6 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D7 -1.94940 -0.00008 0.00011 -0.00052 -0.00041 -1.94981 D8 1.94928 0.00008 -0.00011 0.00059 0.00048 1.94976 D9 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D10 1.94940 0.00008 -0.00011 0.00052 0.00041 1.94981 D11 -1.94929 -0.00008 0.00011 -0.00059 -0.00048 -1.94977 D12 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000176 0.000300 YES Maximum Displacement 0.003444 0.001800 NO RMS Displacement 0.001125 0.001200 YES Predicted change in Energy=-3.588919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.732914 0.000033 0.000002 2 13 0 -1.732915 0.000011 -0.000001 3 17 0 2.748324 -1.830515 -0.000005 4 17 0 2.748214 1.830645 -0.000006 5 17 0 -2.748286 -1.830560 0.000003 6 17 0 -2.748253 1.830601 0.000010 7 35 0 -0.000003 -0.000005 -1.787543 8 35 0 0.000003 -0.000007 1.787544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465830 0.000000 3 Cl 2.093314 4.840695 0.000000 4 Cl 2.093316 4.840634 3.661160 0.000000 5 Cl 4.840685 2.093315 5.496610 6.604236 0.000000 6 Cl 4.840644 2.093315 6.604250 5.496467 3.661160 7 Br 2.489642 2.489636 3.754912 3.754899 3.754905 8 Br 2.489636 2.489642 3.754911 3.754902 3.754905 6 7 8 6 Cl 0.000000 7 Br 3.754908 0.000000 8 Br 3.754905 3.575086 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.732915 0.000004 -0.000001 2 13 0 1.732915 0.000003 0.000001 3 17 0 -2.748313 -1.830551 0.000006 4 17 0 -2.748226 1.830609 0.000007 5 17 0 2.748297 -1.830561 -0.000003 6 17 0 2.748241 1.830599 -0.000009 7 35 0 0.000003 -0.000023 1.787543 8 35 0 -0.000003 -0.000026 -1.787543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5193693 0.2995277 0.2933365 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A 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 750.2012767037 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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= 124 NBsUse= 124 1.00D-06 NBFU= 124 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=37523836. SCF Done: E(RB3LYP) = -2352.40630610 A.U. after 7 cycles Convg = 0.4609D-08 -V/T = 2.0097 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000191057 0.000000487 -0.000000298 2 13 0.000191074 -0.000000174 0.000000273 3 17 0.000113561 0.000030110 0.000000040 4 17 0.000113717 -0.000030360 0.000000079 5 17 -0.000113648 0.000030261 -0.000000037 6 17 -0.000113643 -0.000030208 -0.000000074 7 35 0.000000096 -0.000000059 0.000085560 8 35 -0.000000100 -0.000000058 -0.000085542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191074 RMS 0.000077181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000218808 RMS 0.000083888 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= -4.52D-06 DEPred=-3.59D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 7.99D-03 DXNew= 8.4853D-01 2.3985D-02 Trust test= 1.26D+00 RLast= 7.99D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06285 0.06769 0.08196 0.08308 Eigenvalues --- 0.09867 0.13228 0.13906 0.13906 0.13906 Eigenvalues --- 0.13906 0.16489 0.17355 0.18843 0.20695 Eigenvalues --- 0.20696 0.20696 0.22488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.92998184D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37492 -0.37492 Iteration 1 RMS(Cart)= 0.00144120 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95579 0.00003 0.00063 -0.00023 0.00040 3.95619 R2 3.95579 0.00003 0.00063 -0.00023 0.00039 3.95619 R3 4.70474 -0.00002 -0.00123 0.00019 -0.00104 4.70370 R4 4.70473 -0.00002 -0.00123 0.00019 -0.00104 4.70369 R5 3.95579 0.00003 0.00063 -0.00023 0.00039 3.95619 R6 3.95579 0.00003 0.00063 -0.00023 0.00039 3.95619 R7 4.70473 -0.00002 -0.00123 0.00019 -0.00104 4.70369 R8 4.70474 -0.00002 -0.00123 0.00019 -0.00104 4.70370 A1 2.12876 -0.00022 -0.00051 -0.00150 -0.00202 2.12675 A2 1.91518 0.00009 0.00021 0.00052 0.00074 1.91592 A3 1.91519 0.00009 0.00021 0.00052 0.00073 1.91592 A4 1.91517 0.00009 0.00021 0.00053 0.00074 1.91591 A5 1.91518 0.00009 0.00021 0.00053 0.00074 1.91592 A6 1.60183 -0.00009 -0.00025 -0.00022 -0.00047 1.60136 A7 2.12876 -0.00022 -0.00051 -0.00150 -0.00202 2.12675 A8 1.91518 0.00009 0.00021 0.00052 0.00074 1.91592 A9 1.91518 0.00009 0.00021 0.00053 0.00074 1.91592 A10 1.91518 0.00009 0.00021 0.00052 0.00074 1.91592 A11 1.91518 0.00009 0.00021 0.00053 0.00074 1.91592 A12 1.60183 -0.00009 -0.00025 -0.00022 -0.00047 1.60136 A13 1.53976 0.00009 0.00025 0.00022 0.00047 1.54023 A14 1.53976 0.00009 0.00025 0.00022 0.00047 1.54023 D1 1.94982 0.00007 0.00015 0.00056 0.00071 1.95053 D2 -1.94976 -0.00007 -0.00018 -0.00059 -0.00077 -1.95053 D3 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 D4 -1.94981 -0.00007 -0.00015 -0.00056 -0.00071 -1.95052 D5 1.94976 0.00007 0.00018 0.00059 0.00077 1.95053 D6 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 D7 -1.94981 -0.00007 -0.00015 -0.00056 -0.00071 -1.95052 D8 1.94976 0.00007 0.00018 0.00058 0.00077 1.95053 D9 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 D10 1.94981 0.00007 0.00015 0.00056 0.00071 1.95052 D11 -1.94977 -0.00007 -0.00018 -0.00058 -0.00076 -1.95053 D12 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.003814 0.001800 NO RMS Displacement 0.001441 0.001200 NO Predicted change in Energy=-1.063216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.732948 0.000038 0.000000 2 13 0 -1.732948 0.000012 0.000001 3 17 0 2.750262 -1.829692 -0.000006 4 17 0 2.750232 1.829785 -0.000005 5 17 0 -2.750229 -1.829738 0.000004 6 17 0 -2.750267 1.829740 0.000009 7 35 0 -0.000003 0.000031 -1.786744 8 35 0 0.000003 0.000028 1.786745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465896 0.000000 3 Cl 2.093524 4.842209 0.000000 4 Cl 2.093524 4.842208 3.659477 0.000000 5 Cl 4.842205 2.093524 5.500491 6.606601 0.000000 6 Cl 4.842212 2.093524 6.606607 5.500499 3.659477 7 Br 2.489090 2.489087 3.755567 3.755560 3.755564 8 Br 2.489087 2.489090 3.755567 3.755562 3.755564 6 7 8 6 Cl 0.000000 7 Br 3.755565 0.000000 8 Br 3.755563 3.573488 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.732948 -0.000002 0.000001 2 13 0 1.732948 -0.000002 -0.000001 3 17 0 -2.750249 -1.829739 0.000006 4 17 0 -2.750246 1.829738 0.000005 5 17 0 2.750242 -1.829744 -0.000003 6 17 0 2.750253 1.829734 -0.000008 7 35 0 0.000003 0.000005 1.786744 8 35 0 -0.000003 0.000002 -1.786744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198402 0.2993331 0.2931532 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A 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 750.1263513936 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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= 124 NBsUse= 124 1.00D-06 NBFU= 124 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=37523836. SCF Done: E(RB3LYP) = -2352.40630754 A.U. after 7 cycles Convg = 0.1890D-08 -V/T = 2.0097 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000006423 0.000000329 -0.000000163 2 13 -0.000006419 0.000000035 0.000000172 3 17 0.000034241 0.000052633 0.000000025 4 17 0.000034317 -0.000052778 0.000000046 5 17 -0.000034278 0.000052703 -0.000000026 6 17 -0.000034284 -0.000052712 -0.000000045 7 35 0.000000052 -0.000000105 -0.000034757 8 35 -0.000000052 -0.000000105 0.000034748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052778 RMS 0.000027621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000106430 RMS 0.000042263 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= -1.44D-06 DEPred=-1.06D-06 R= 1.35D+00 SS= 1.41D+00 RLast= 4.76D-03 DXNew= 8.4853D-01 1.4285D-02 Trust test= 1.35D+00 RLast= 4.76D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05763 0.06769 0.08198 0.08307 Eigenvalues --- 0.09862 0.11127 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16485 0.17352 0.17934 0.20695 Eigenvalues --- 0.20696 0.20696 0.21961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.02674753D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.10896 -1.51648 0.40751 Iteration 1 RMS(Cart)= 0.00137984 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95619 -0.00003 -0.00024 0.00011 -0.00013 3.95605 R2 3.95619 -0.00003 -0.00024 0.00011 -0.00013 3.95605 R3 4.70370 0.00004 0.00018 0.00018 0.00036 4.70406 R4 4.70369 0.00004 0.00018 0.00018 0.00036 4.70406 R5 3.95619 -0.00003 -0.00024 0.00011 -0.00013 3.95605 R6 3.95619 -0.00003 -0.00024 0.00011 -0.00013 3.95605 R7 4.70369 0.00004 0.00018 0.00018 0.00036 4.70406 R8 4.70370 0.00004 0.00018 0.00018 0.00036 4.70406 A1 2.12675 -0.00011 -0.00167 0.00000 -0.00168 2.12507 A2 1.91592 0.00004 0.00059 0.00001 0.00060 1.91652 A3 1.91592 0.00004 0.00058 0.00001 0.00059 1.91652 A4 1.91591 0.00004 0.00059 0.00001 0.00060 1.91651 A5 1.91592 0.00004 0.00059 0.00001 0.00060 1.91652 A6 1.60136 -0.00003 -0.00025 -0.00005 -0.00030 1.60106 A7 2.12675 -0.00011 -0.00168 0.00000 -0.00168 2.12507 A8 1.91592 0.00004 0.00059 0.00001 0.00060 1.91652 A9 1.91592 0.00004 0.00059 0.00001 0.00060 1.91652 A10 1.91592 0.00004 0.00059 0.00001 0.00060 1.91652 A11 1.91592 0.00004 0.00059 0.00001 0.00060 1.91651 A12 1.60136 -0.00003 -0.00025 -0.00005 -0.00030 1.60106 A13 1.54023 0.00003 0.00025 0.00005 0.00030 1.54053 A14 1.54023 0.00003 0.00025 0.00005 0.00030 1.54053 D1 1.95053 0.00004 0.00062 0.00000 0.00062 1.95115 D2 -1.95053 -0.00004 -0.00065 0.00002 -0.00064 -1.95116 D3 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 D4 -1.95052 -0.00004 -0.00062 0.00000 -0.00062 -1.95115 D5 1.95053 0.00004 0.00066 -0.00002 0.00064 1.95116 D6 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 D7 -1.95052 -0.00004 -0.00062 0.00000 -0.00063 -1.95115 D8 1.95053 0.00004 0.00065 -0.00002 0.00063 1.95116 D9 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 D10 1.95052 0.00004 0.00062 0.00000 0.00063 1.95115 D11 -1.95053 -0.00004 -0.00065 0.00002 -0.00063 -1.95116 D12 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003604 0.001800 NO RMS Displacement 0.001380 0.001200 NO Predicted change in Energy=-3.229599D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733346 0.000040 -0.000002 2 13 0 -1.733347 0.000011 0.000003 3 17 0 2.752152 -1.828779 -0.000006 4 17 0 2.752140 1.828866 -0.000003 5 17 0 -2.752122 -1.828825 0.000004 6 17 0 -2.752171 1.828820 0.000007 7 35 0 -0.000003 0.000036 -1.786623 8 35 0 0.000003 0.000033 1.786624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466693 0.000000 3 Cl 2.093453 4.843984 0.000000 4 Cl 2.093453 4.843996 3.657645 0.000000 5 Cl 4.843983 2.093453 5.504274 6.608752 0.000000 6 Cl 4.843997 2.093453 6.608752 5.504311 3.657645 7 Br 2.489280 2.489279 3.756451 3.756451 3.756451 8 Br 2.489279 2.489280 3.756451 3.756451 3.756451 6 7 8 6 Cl 0.000000 7 Br 3.756451 0.000000 8 Br 3.756451 3.573246 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733347 -0.000002 0.000002 2 13 0 1.733347 -0.000002 -0.000002 3 17 0 -2.752137 -1.828829 0.000006 4 17 0 -2.752155 1.828816 0.000004 5 17 0 2.752137 -1.828829 -0.000003 6 17 0 2.752155 1.828816 -0.000007 7 35 0 0.000003 0.000009 1.786623 8 35 0 -0.000003 0.000006 -1.786623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201275 0.2991440 0.2929038 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A 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 750.0438066344 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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= 124 NBsUse= 124 1.00D-06 NBFU= 124 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=37523836. SCF Done: E(RB3LYP) = -2352.40630798 A.U. after 6 cycles Convg = 0.6721D-08 -V/T = 2.0097 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000012937 0.000000050 -0.000000051 2 13 -0.000012939 0.000000048 0.000000060 3 17 -0.000000946 0.000002865 0.000000008 4 17 -0.000000942 -0.000002878 0.000000013 5 17 0.000000945 0.000002866 -0.000000010 6 17 0.000000943 -0.000002879 -0.000000014 7 35 0.000000019 -0.000000036 -0.000001596 8 35 -0.000000017 -0.000000036 0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012939 RMS 0.000003960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007150 RMS 0.000003200 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= -4.38D-07 DEPred=-3.23D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.55D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.06209 0.06769 0.08198 0.08306 Eigenvalues --- 0.08638 0.09858 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16481 0.17349 0.17597 0.20695 Eigenvalues --- 0.20696 0.20696 0.21841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.96231353D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.12538 -0.23278 0.13701 -0.02961 Iteration 1 RMS(Cart)= 0.00005752 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95605 0.00000 -0.00001 -0.00001 -0.00002 3.95603 R2 3.95605 0.00000 -0.00001 -0.00001 -0.00002 3.95603 R3 4.70406 0.00000 0.00006 0.00000 0.00006 4.70412 R4 4.70406 0.00000 0.00006 0.00001 0.00006 4.70412 R5 3.95605 0.00000 -0.00001 -0.00001 -0.00002 3.95603 R6 3.95605 0.00000 -0.00001 -0.00001 -0.00002 3.95603 R7 4.70406 0.00000 0.00006 0.00001 0.00007 4.70412 R8 4.70406 0.00000 0.00006 0.00000 0.00006 4.70412 A1 2.12507 0.00000 -0.00003 0.00001 -0.00002 2.12505 A2 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653 A3 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653 A4 1.91651 0.00000 0.00001 0.00000 0.00002 1.91653 A5 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653 A6 1.60106 -0.00001 -0.00001 -0.00003 -0.00004 1.60103 A7 2.12507 0.00000 -0.00003 0.00001 -0.00002 2.12505 A8 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653 A9 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653 A10 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653 A11 1.91651 0.00000 0.00001 0.00000 0.00001 1.91653 A12 1.60106 -0.00001 -0.00001 -0.00003 -0.00004 1.60103 A13 1.54053 0.00001 0.00001 0.00003 0.00004 1.54057 A14 1.54053 0.00001 0.00001 0.00003 0.00004 1.54057 D1 1.95115 0.00000 0.00001 -0.00001 0.00001 1.95116 D2 -1.95116 0.00000 -0.00001 0.00001 0.00000 -1.95116 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95115 0.00000 -0.00001 0.00001 -0.00001 -1.95116 D5 1.95116 0.00000 0.00001 -0.00001 0.00000 1.95116 D6 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95115 0.00000 -0.00001 0.00001 -0.00001 -1.95116 D8 1.95116 0.00000 0.00001 -0.00001 0.00000 1.95116 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95115 0.00000 0.00001 -0.00001 0.00001 1.95116 D11 -1.95116 0.00000 -0.00001 0.00001 0.00000 -1.95116 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.207258D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0935 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0935 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4893 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4893 -DE/DX = 0.0 ! ! R5 R(2,5) 2.0935 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0935 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4893 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4893 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7574 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.8082 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8083 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.8082 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.8083 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.7343 -DE/DX = 0.0 ! ! A7 A(5,2,6) 121.7574 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.8083 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.8082 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.8083 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.8082 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.7343 -DE/DX = 0.0 ! ! A13 A(1,7,2) 88.2657 -DE/DX = 0.0 ! ! A14 A(1,8,2) 88.2657 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) 111.7927 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) -111.7935 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -0.0004 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -111.7926 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) 111.7934 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0004 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) -111.7926 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) 111.7934 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0004 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) 111.7927 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) -111.7935 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733346 0.000040 -0.000002 2 13 0 -1.733347 0.000011 0.000003 3 17 0 2.752152 -1.828779 -0.000006 4 17 0 2.752140 1.828866 -0.000003 5 17 0 -2.752122 -1.828825 0.000004 6 17 0 -2.752171 1.828820 0.000007 7 35 0 -0.000003 0.000036 -1.786623 8 35 0 0.000003 0.000033 1.786624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466693 0.000000 3 Cl 2.093453 4.843984 0.000000 4 Cl 2.093453 4.843996 3.657645 0.000000 5 Cl 4.843983 2.093453 5.504274 6.608752 0.000000 6 Cl 4.843997 2.093453 6.608752 5.504311 3.657645 7 Br 2.489280 2.489279 3.756451 3.756451 3.756451 8 Br 2.489279 2.489280 3.756451 3.756451 3.756451 6 7 8 6 Cl 0.000000 7 Br 3.756451 0.000000 8 Br 3.756451 3.573246 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733347 -0.000002 0.000002 2 13 0 1.733347 -0.000002 -0.000002 3 17 0 -2.752137 -1.828829 0.000006 4 17 0 -2.752155 1.828816 0.000004 5 17 0 2.752137 -1.828829 -0.000003 6 17 0 2.752155 1.828816 -0.000007 7 35 0 0.000003 0.000009 1.786623 8 35 0 -0.000003 0.000006 -1.786623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201275 0.2991440 0.2929038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53733 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22585 -7.22585 -4.24814 -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 -0.83025 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40315 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06865 -0.06245 -0.03017 0.01473 0.01664 Alpha virt. eigenvalues -- 0.02759 0.02921 0.04716 0.08945 0.11971 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32015 0.32840 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41250 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45080 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48468 0.50128 0.50688 0.53933 0.55141 Alpha virt. eigenvalues -- 0.55992 0.57300 0.59707 0.60594 0.61069 Alpha virt. eigenvalues -- 0.61897 0.62564 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68137 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95381 0.98986 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27166 1.27696 19.05625 19.81321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303530 -0.036940 0.412329 0.412329 -0.004221 -0.004221 2 Al -0.036940 11.303530 -0.004221 -0.004221 0.412329 0.412329 3 Cl 0.412329 -0.004221 16.828095 -0.017300 0.000048 -0.000001 4 Cl 0.412329 -0.004221 -0.017300 16.828095 -0.000001 0.000048 5 Cl -0.004221 0.412329 0.000048 -0.000001 16.828095 -0.017300 6 Cl -0.004221 0.412329 -0.000001 0.000048 -0.017300 16.828095 7 Br 0.213354 0.213355 -0.017821 -0.017821 -0.017821 -0.017821 8 Br 0.213355 0.213354 -0.017821 -0.017821 -0.017821 -0.017821 7 8 1 Al 0.213354 0.213355 2 Al 0.213355 0.213354 3 Cl -0.017821 -0.017821 4 Cl -0.017821 -0.017821 5 Cl -0.017821 -0.017821 6 Cl -0.017821 -0.017821 7 Br 6.815765 -0.047317 8 Br -0.047317 6.815765 Mulliken atomic charges: 1 1 Al 0.490485 2 Al 0.490485 3 Cl -0.183307 4 Cl -0.183307 5 Cl -0.183307 6 Cl -0.183307 7 Br -0.123871 8 Br -0.123871 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490485 2 Al 0.490485 3 Cl -0.183307 4 Cl -0.183307 5 Cl -0.183307 6 Cl -0.183307 7 Br -0.123871 8 Br -0.123871 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3338.3723 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= -115.7052 YY= -114.1690 ZZ= -104.1843 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3524 YY= -2.8161 ZZ= 7.1685 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0006 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2990.9911 YYYY= -1155.0029 ZZZZ= -708.5626 XXXY= 0.0000 XXXZ= 0.0022 YYYX= 0.0000 YYYZ= 0.0002 ZZZX= 0.0018 ZZZY= 0.0002 XXYY= -710.1500 XXZZ= -580.2804 YYZZ= -317.4751 XXYZ= 0.0001 YYXZ= 0.0007 ZZXY= 0.0000 N-N= 7.500438066344D+02 E-N=-7.084762811093D+03 KE= 2.329846365822D+03 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Feb-2013 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\al2br2cl4ps eudo\\0,1\Al,1.7333464901,0.0000403168,-0.0000017243\Al,-1.7333469894, 0.0000110323,0.0000026844\Cl,2.7521523588,-1.8287786973,-0.0000058224\ Cl,2.7521395609,1.828866494,-0.0000032912\Cl,-2.7521218826,-1.82882524 42,0.0000039066\Cl,-2.7521710281,1.828819957,0.0000072382\Br,-0.000003 3559,0.0000360002,-1.786622672\Br,0.0000028463,0.0000331412,1.78662368 08\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.406308\RMSD=6.721e-09\ RMSF=3.960e-06\Dipole=0.,0.0000043,-0.0000001\Quadrupole=-3.2358992,-2 .0937373,5.3296366,-0.0000099,0.0000227,-0.000006\PG=C01 [X(Al2Br2Cl4) ]\\@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 3 minutes 21.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 17:25:04 2013.