Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73299/Gau-31569.inp -scrdir=/home/scan-user-1/run/73299/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31570. 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 26-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3921405.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; -------------------------------------------- Al2Br2Cl4 Isomer 3 6-31G GEN Optimisation TF -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Cl -0.00002 0.00007 1.6384 Cl 0.00003 0.00005 -1.63838 Cl -1.79314 2.76646 -0.00002 Cl 1.79299 -2.76644 0.00002 Al -1.6314 0.60228 0.00004 Al 1.63139 -0.60225 -0.00004 Br -3.4359 -0.80747 -0.00001 Br 3.43598 0.8074 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.3892 estimate D2E/DX2 ! ! R2 R(1,6) 2.3893 estimate D2E/DX2 ! ! R3 R(2,5) 2.3893 estimate D2E/DX2 ! ! R4 R(2,6) 2.3892 estimate D2E/DX2 ! ! R5 R(3,5) 2.1702 estimate D2E/DX2 ! ! R6 R(4,6) 2.1702 estimate D2E/DX2 ! ! R7 R(5,7) 2.2899 estimate D2E/DX2 ! ! R8 R(6,8) 2.2899 estimate D2E/DX2 ! ! A1 A(5,1,6) 93.4127 estimate D2E/DX2 ! ! A2 A(5,2,6) 93.4136 estimate D2E/DX2 ! ! A3 A(1,5,2) 86.5869 estimate D2E/DX2 ! ! A4 A(1,5,3) 107.5936 estimate D2E/DX2 ! ! A5 A(1,5,7) 112.5145 estimate D2E/DX2 ! ! A6 A(2,5,3) 107.5913 estimate D2E/DX2 ! ! A7 A(2,5,7) 112.5125 estimate D2E/DX2 ! ! A8 A(3,5,7) 123.7243 estimate D2E/DX2 ! ! A9 A(1,6,2) 86.5868 estimate D2E/DX2 ! ! A10 A(1,6,4) 107.5908 estimate D2E/DX2 ! ! A11 A(1,6,8) 112.5126 estimate D2E/DX2 ! ! A12 A(2,6,4) 107.5934 estimate D2E/DX2 ! ! A13 A(2,6,8) 112.5149 estimate D2E/DX2 ! ! A14 A(4,6,8) 123.7244 estimate D2E/DX2 ! ! D1 D(6,1,5,2) -0.0022 estimate D2E/DX2 ! ! D2 D(6,1,5,3) -107.3821 estimate D2E/DX2 ! ! D3 D(6,1,5,7) 112.9827 estimate D2E/DX2 ! ! D4 D(5,1,6,2) 0.0022 estimate D2E/DX2 ! ! D5 D(5,1,6,4) -107.3798 estimate D2E/DX2 ! ! D6 D(5,1,6,8) 112.9896 estimate D2E/DX2 ! ! D7 D(6,2,5,1) 0.0022 estimate D2E/DX2 ! ! D8 D(6,2,5,3) 107.3845 estimate D2E/DX2 ! ! D9 D(6,2,5,7) -112.9848 estimate D2E/DX2 ! ! D10 D(5,2,6,1) -0.0022 estimate D2E/DX2 ! ! D11 D(5,2,6,4) 107.3772 estimate D2E/DX2 ! ! D12 D(5,2,6,8) -112.9874 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 -0.000017 0.000067 1.638397 2 17 0 0.000031 0.000049 -1.638375 3 17 0 -1.793143 2.766455 -0.000019 4 17 0 1.792994 -2.766437 0.000016 5 13 0 -1.631401 0.602280 0.000041 6 13 0 1.631385 -0.602252 -0.000044 7 35 0 -3.435903 -0.807471 -0.000013 8 35 0 3.435975 0.807395 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.276772 0.000000 3 Cl 3.681387 3.681397 0.000000 4 Cl 3.681403 3.681370 6.593426 0.000000 5 Al 2.389202 2.389280 2.170211 4.803617 0.000000 6 Al 2.389299 2.389186 4.803705 2.170211 3.478027 7 Br 3.891249 3.891267 3.933396 5.583808 2.289896 8 Br 3.891291 3.891248 5.584048 3.933403 5.071526 6 7 8 6 Al 0.000000 7 Br 5.071442 0.000000 8 Br 2.289902 7.059072 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000017 0.000067 1.638397 2 17 0 0.000031 0.000049 -1.638375 3 17 0 -1.793143 2.766455 -0.000019 4 17 0 1.792994 -2.766437 0.000016 5 13 0 -1.631401 0.602280 0.000041 6 13 0 1.631385 -0.602252 -0.000044 7 35 0 -3.435903 -0.807471 -0.000013 8 35 0 3.435975 0.807395 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5984044 0.2087917 0.1748977 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 13 No pseudopotential on this center. 6 13 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 0.2518010000D+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 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 **** 6 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 **** 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 798.0339225901 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= 695 LenP2D= 4150. 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) = -2352.40710073 A.U. after 12 cycles Convg = 0.5851D-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 -- -101.58479-101.58477-101.53661-101.53661 -56.17715 Alpha occ. eigenvalues -- -56.17713 -9.51869 -9.51864 -9.46901 -9.46899 Alpha occ. eigenvalues -- -7.27714 -7.27713 -7.27566 -7.27565 -7.27249 Alpha occ. eigenvalues -- -7.27246 -7.22902 -7.22902 -7.22394 -7.22394 Alpha occ. eigenvalues -- -7.22372 -7.22371 -4.26130 -4.26128 -2.81565 Alpha occ. eigenvalues -- -2.81564 -2.81449 -2.81448 -2.81275 -2.81274 Alpha occ. eigenvalues -- -0.89210 -0.87206 -0.82873 -0.82737 -0.78609 Alpha occ. eigenvalues -- -0.78542 -0.50158 -0.49133 -0.44826 -0.42471 Alpha occ. eigenvalues -- -0.42075 -0.40452 -0.39532 -0.39077 -0.38864 Alpha occ. eigenvalues -- -0.37340 -0.35039 -0.34792 -0.34480 -0.34296 Alpha occ. eigenvalues -- -0.33099 -0.32685 -0.32592 -0.32393 Alpha virt. eigenvalues -- -0.08859 -0.07134 -0.04755 0.00057 0.00844 Alpha virt. eigenvalues -- 0.01245 0.02922 0.04337 0.08124 0.12110 Alpha virt. eigenvalues -- 0.12608 0.14561 0.15102 0.16997 0.17787 Alpha virt. eigenvalues -- 0.19115 0.29633 0.32567 0.33798 0.34272 Alpha virt. eigenvalues -- 0.34297 0.36201 0.37097 0.37685 0.39302 Alpha virt. eigenvalues -- 0.42418 0.42579 0.45593 0.47596 0.48174 Alpha virt. eigenvalues -- 0.50024 0.51077 0.51738 0.52835 0.53379 Alpha virt. eigenvalues -- 0.53542 0.54620 0.57825 0.58788 0.59850 Alpha virt. eigenvalues -- 0.60844 0.60896 0.62203 0.62885 0.63557 Alpha virt. eigenvalues -- 0.65476 0.69461 0.75616 0.80709 0.81028 Alpha virt. eigenvalues -- 0.82541 0.84560 0.84760 0.84959 0.85806 Alpha virt. eigenvalues -- 0.85926 0.86268 0.87924 0.92803 0.93203 Alpha virt. eigenvalues -- 0.94840 0.95677 1.02038 1.03383 1.05891 Alpha virt. eigenvalues -- 1.09817 1.21121 1.21312 19.18056 19.30848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.990779 -0.047692 -0.016402 -0.016401 0.181108 0.181073 2 Cl -0.047692 16.990762 -0.016401 -0.016402 0.181077 0.181110 3 Cl -0.016402 -0.016401 16.888032 -0.000001 0.388749 -0.002859 4 Cl -0.016401 -0.016402 -0.000001 16.888034 -0.002859 0.388748 5 Al 0.181108 0.181077 0.388749 -0.002859 11.236427 -0.030556 6 Al 0.181073 0.181110 -0.002859 0.388748 -0.030556 11.236427 7 Br -0.013595 -0.013594 -0.013550 0.000008 0.435482 -0.001862 8 Br -0.013593 -0.013595 0.000008 -0.013549 -0.001863 0.435481 7 8 1 Cl -0.013595 -0.013593 2 Cl -0.013594 -0.013595 3 Cl -0.013550 0.000008 4 Cl 0.000008 -0.013549 5 Al 0.435482 -0.001863 6 Al -0.001862 0.435481 7 Br 6.746700 -0.000001 8 Br -0.000001 6.746702 Mulliken atomic charges: 1 1 Cl -0.245277 2 Cl -0.245265 3 Cl -0.227576 4 Cl -0.227576 5 Al 0.612435 6 Al 0.612438 7 Br -0.139588 8 Br -0.139590 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.245277 2 Cl -0.245265 3 Cl -0.227576 4 Cl -0.227576 5 Al 0.612435 6 Al 0.612438 7 Br -0.139588 8 Br -0.139590 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2798.6161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.2423 YY= -116.6408 ZZ= -104.7068 XY= 1.5119 XZ= -0.0005 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3790 YY= -4.7775 ZZ= 7.1565 XY= 1.5119 XZ= -0.0005 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0025 YYY= -0.0031 ZZZ= -0.0007 XYY= 0.0014 XXY= -0.0015 XXZ= -0.0001 XZZ= 0.0008 YZZ= -0.0009 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3289.7100 YYYY= -1519.5112 ZZZZ= -539.7659 XXXY= 218.7636 XXXZ= 0.0006 YYYX= 243.7188 YYYZ= -0.0003 ZZZX= 0.0020 ZZZY= 0.0005 XXYY= -804.3809 XXZZ= -611.2506 YYZZ= -340.9169 XXYZ= 0.0020 YYXZ= 0.0008 ZZXY= 58.7696 N-N= 7.980339225901D+02 E-N=-7.179278365230D+03 KE= 2.329427065750D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001320 -0.000001018 -0.012112059 2 17 -0.000001221 0.000000029 0.012109301 3 17 0.000214395 -0.022047850 0.000000617 4 17 -0.000212815 0.022047841 -0.000000685 5 13 0.014841316 0.012435427 -0.000001102 6 13 -0.014841582 -0.012433980 0.000003951 7 35 0.005364320 0.004084579 0.000000166 8 35 -0.005365733 -0.004085027 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.022047850 RMS 0.009368303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022001626 RMS 0.007251594 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 0.10909 0.11051 0.11051 0.11833 Eigenvalues --- 0.11836 0.12456 0.12456 0.12585 0.12901 Eigenvalues --- 0.12901 0.13145 0.16612 0.17270 0.18280 Eigenvalues --- 0.20633 0.20633 0.25000 RFO step: Lambda=-1.03647404D-02 EMin= 2.30000003D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05606927 RMS(Int)= 0.00031166 Iteration 2 RMS(Cart)= 0.00040887 RMS(Int)= 0.00008363 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51494 -0.01182 0.00000 -0.09183 -0.09183 4.42311 R2 4.51512 -0.01182 0.00000 -0.09187 -0.09187 4.42325 R3 4.51509 -0.01182 0.00000 -0.09185 -0.09185 4.42323 R4 4.51491 -0.01182 0.00000 -0.09182 -0.09182 4.42309 R5 4.10110 -0.02200 0.00000 -0.10153 -0.10153 3.99957 R6 4.10110 -0.02200 0.00000 -0.10153 -0.10153 3.99957 R7 4.32728 -0.00674 0.00000 -0.05578 -0.05578 4.27150 R8 4.32729 -0.00674 0.00000 -0.05579 -0.05579 4.27149 A1 1.63036 -0.00568 0.00000 -0.02378 -0.02375 1.60661 A2 1.63037 -0.00568 0.00000 -0.02379 -0.02376 1.60662 A3 1.51123 0.00568 0.00000 0.02378 0.02375 1.53498 A4 1.87786 0.00063 0.00000 0.00788 0.00770 1.88556 A5 1.96375 -0.00168 0.00000 -0.00873 -0.00868 1.95507 A6 1.87782 0.00063 0.00000 0.00788 0.00770 1.88552 A7 1.96371 -0.00168 0.00000 -0.00873 -0.00868 1.95503 A8 2.15940 -0.00127 0.00000 -0.01036 -0.01039 2.14901 A9 1.51122 0.00568 0.00000 0.02378 0.02375 1.53498 A10 1.87781 0.00063 0.00000 0.00788 0.00770 1.88552 A11 1.96372 -0.00168 0.00000 -0.00873 -0.00868 1.95503 A12 1.87786 0.00063 0.00000 0.00788 0.00770 1.88556 A13 1.96375 -0.00168 0.00000 -0.00873 -0.00868 1.95507 A14 2.15940 -0.00127 0.00000 -0.01036 -0.01039 2.14901 D1 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D2 -1.87417 -0.00246 0.00000 -0.01602 -0.01616 -1.89033 D3 1.97192 0.00039 0.00000 -0.00035 -0.00041 1.97151 D4 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D5 -1.87413 -0.00246 0.00000 -0.01603 -0.01617 -1.89030 D6 1.97204 0.00039 0.00000 -0.00037 -0.00042 1.97162 D7 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D8 1.87421 0.00246 0.00000 0.01601 0.01616 1.89037 D9 -1.97196 -0.00039 0.00000 0.00036 0.00041 -1.97155 D10 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D11 1.87409 0.00246 0.00000 0.01603 0.01617 1.89026 D12 -1.97200 -0.00039 0.00000 0.00037 0.00042 -1.97158 Item Value Threshold Converged? Maximum Force 0.022002 0.000450 NO RMS Force 0.007252 0.000300 NO Maximum Displacement 0.145765 0.001800 NO RMS Displacement 0.055996 0.001200 NO Predicted change in Energy=-5.519672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000011 0.000057 1.625185 2 17 0 0.000021 0.000044 -1.625173 3 17 0 -1.753278 2.703776 -0.000018 4 17 0 1.753151 -2.703757 0.000018 5 13 0 -1.575986 0.594732 0.000037 6 13 0 1.575970 -0.594703 -0.000038 7 35 0 -3.358786 -0.794849 -0.000012 8 35 0 3.358840 0.794786 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.250358 0.000000 3 Cl 3.609061 3.609065 0.000000 4 Cl 3.609066 3.609051 6.444878 0.000000 5 Al 2.340607 2.340675 2.116483 4.686489 0.000000 6 Al 2.340685 2.340599 4.686561 2.116483 3.368914 7 Br 3.815038 3.815048 3.849420 5.456724 2.260379 8 Br 3.815059 3.815035 5.456921 3.849420 4.938879 6 7 8 6 Al 0.000000 7 Br 4.938813 0.000000 8 Br 2.260377 6.903147 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000009 0.000056 1.625185 2 17 0 0.000023 0.000043 -1.625173 3 17 0 -1.747770 2.707337 -0.000019 4 17 0 1.747647 -2.707320 0.000017 5 13 0 -1.574771 0.597936 0.000036 6 13 0 1.574758 -0.597911 -0.000038 7 35 0 -3.360395 -0.788014 -0.000012 8 35 0 3.360452 0.787948 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6210427 0.2182684 0.1831269 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 814.7884563378 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= 699 LenP2D= 4198. 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=37523822. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41433541 A.U. after 11 cycles Convg = 0.6307D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4198. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001984 -0.000000983 -0.005127228 2 17 -0.000001943 0.000000513 0.005125396 3 17 -0.000737365 -0.007093518 0.000000361 4 17 0.000737911 0.007093462 -0.000000416 5 13 0.013194261 0.006286798 -0.000002003 6 13 -0.013195019 -0.006286398 0.000003919 7 35 -0.001611341 -0.001369710 0.000000099 8 35 0.001611513 0.001369836 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.013195019 RMS 0.004960121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007007049 RMS 0.003089232 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= -7.23D-03 DEPred=-5.52D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6272D-01 Trust test= 1.31D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07580 0.10719 0.11051 0.11834 Eigenvalues --- 0.12581 0.12640 0.12815 0.12815 0.13137 Eigenvalues --- 0.13193 0.13193 0.15891 0.17094 0.18073 Eigenvalues --- 0.19599 0.20633 0.24815 RFO step: Lambda=-1.31448051D-03 EMin= 2.30000002D-03 Quartic linear search produced a step of 0.51031. Iteration 1 RMS(Cart)= 0.03697947 RMS(Int)= 0.00041428 Iteration 2 RMS(Cart)= 0.00048345 RMS(Int)= 0.00019468 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00019468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42311 -0.00571 -0.04686 -0.02706 -0.07392 4.34918 R2 4.42325 -0.00571 -0.04688 -0.02710 -0.07398 4.34928 R3 4.42323 -0.00571 -0.04687 -0.02709 -0.07396 4.34927 R4 4.42309 -0.00571 -0.04686 -0.02705 -0.07391 4.34918 R5 3.99957 -0.00701 -0.05181 -0.00611 -0.05792 3.94165 R6 3.99957 -0.00701 -0.05181 -0.00611 -0.05792 3.94165 R7 4.27150 0.00211 -0.02847 0.05622 0.02776 4.29925 R8 4.27149 0.00211 -0.02847 0.05623 0.02776 4.29926 A1 1.60661 -0.00383 -0.01212 -0.01503 -0.02707 1.57954 A2 1.60662 -0.00383 -0.01212 -0.01504 -0.02708 1.57954 A3 1.53498 0.00383 0.01212 0.01503 0.02708 1.56205 A4 1.88556 0.00072 0.00393 0.00880 0.01231 1.89787 A5 1.95507 -0.00126 -0.00443 -0.00791 -0.01222 1.94284 A6 1.88552 0.00072 0.00393 0.00880 0.01231 1.89784 A7 1.95503 -0.00126 -0.00443 -0.00791 -0.01222 1.94281 A8 2.14901 -0.00115 -0.00530 -0.00882 -0.01415 2.13485 A9 1.53498 0.00383 0.01212 0.01503 0.02708 1.56205 A10 1.88552 0.00072 0.00393 0.00880 0.01232 1.89784 A11 1.95503 -0.00126 -0.00443 -0.00791 -0.01222 1.94281 A12 1.88556 0.00072 0.00393 0.00880 0.01231 1.89787 A13 1.95507 -0.00126 -0.00443 -0.00791 -0.01223 1.94285 A14 2.14901 -0.00115 -0.00530 -0.00882 -0.01415 2.13485 D1 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D2 -1.89033 -0.00207 -0.00825 -0.01486 -0.02345 -1.91378 D3 1.97151 0.00008 -0.00021 -0.00326 -0.00359 1.96792 D4 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D5 -1.89030 -0.00207 -0.00825 -0.01487 -0.02346 -1.91376 D6 1.97162 0.00008 -0.00022 -0.00328 -0.00361 1.96800 D7 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 1.89037 0.00207 0.00825 0.01486 0.02344 1.91381 D9 -1.97155 -0.00008 0.00021 0.00327 0.00359 -1.96795 D10 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D11 1.89026 0.00207 0.00825 0.01488 0.02347 1.91373 D12 -1.97158 -0.00008 0.00021 0.00327 0.00361 -1.96797 Item Value Threshold Converged? Maximum Force 0.007007 0.000450 NO RMS Force 0.003089 0.000300 NO Maximum Displacement 0.101327 0.001800 NO RMS Displacement 0.036939 0.001200 NO Predicted change in Energy=-1.869474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000005 0.000044 1.620288 2 17 0 0.000008 0.000037 -1.620285 3 17 0 -1.724009 2.671103 -0.000016 4 17 0 1.723911 -2.671084 0.000019 5 13 0 -1.522368 0.595039 0.000027 6 13 0 1.522350 -0.595012 -0.000026 7 35 0 -3.318425 -0.801424 -0.000010 8 35 0 3.318460 0.801384 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.240573 0.000000 3 Cl 3.568211 3.568207 0.000000 4 Cl 3.568205 3.568209 6.358232 0.000000 5 Al 2.301489 2.301536 2.085833 4.604985 0.000000 6 Al 2.301537 2.301488 4.605036 2.085833 3.269025 7 Br 3.778839 3.778839 3.821074 5.377804 2.275067 8 Br 3.778843 3.778841 5.377950 3.821076 4.845223 6 7 8 6 Al 0.000000 7 Br 4.845173 0.000000 8 Br 2.275068 6.827681 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000001 0.000040 1.620287 2 17 0 0.000012 0.000033 -1.620286 3 17 0 -1.698533 2.687369 -0.000017 4 17 0 1.698442 -2.687357 0.000018 5 13 0 -1.516638 0.609482 0.000026 6 13 0 1.516628 -0.609463 -0.000027 7 35 0 -3.325890 -0.769843 -0.000011 8 35 0 3.325933 0.769794 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6305940 0.2239880 0.1878389 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 825.2681973176 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= 702 LenP2D= 4229. 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=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41607938 A.U. after 11 cycles Convg = 0.6758D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001597 -0.000000626 0.000704666 2 17 -0.000001543 0.000000516 -0.000704984 3 17 -0.001308318 0.002892780 0.000000264 4 17 0.001308333 -0.002892768 -0.000000300 5 13 0.002509282 -0.002304416 -0.000002455 6 13 -0.002509153 0.002304552 0.000002832 7 35 0.000529881 0.000291217 0.000000267 8 35 -0.000530078 -0.000291255 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002892780 RMS 0.001370801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003004582 RMS 0.001080853 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.74D-03 DEPred=-1.87D-03 R= 9.33D-01 SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7636D-01 Trust test= 9.33D-01 RLast= 1.92D-01 DXMaxT set to 5.76D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07149 0.11051 0.11089 0.11834 Eigenvalues --- 0.12526 0.12696 0.13113 0.13249 0.13249 Eigenvalues --- 0.13509 0.13509 0.15484 0.16863 0.17848 Eigenvalues --- 0.20633 0.22328 0.25336 RFO step: Lambda=-2.38960697D-04 EMin= 2.30000001D-03 Quartic linear search produced a step of 0.01565. Iteration 1 RMS(Cart)= 0.01114285 RMS(Int)= 0.00005642 Iteration 2 RMS(Cart)= 0.00004726 RMS(Int)= 0.00003381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34918 -0.00021 -0.00116 -0.00585 -0.00701 4.34218 R2 4.34928 -0.00021 -0.00116 -0.00588 -0.00703 4.34224 R3 4.34927 -0.00021 -0.00116 -0.00587 -0.00703 4.34224 R4 4.34918 -0.00021 -0.00116 -0.00585 -0.00701 4.34218 R5 3.94165 0.00300 -0.00091 0.01047 0.00956 3.95121 R6 3.94165 0.00300 -0.00091 0.01047 0.00956 3.95121 R7 4.29925 -0.00060 0.00043 -0.00657 -0.00614 4.29311 R8 4.29926 -0.00060 0.00043 -0.00658 -0.00614 4.29311 A1 1.57954 -0.00136 -0.00042 -0.00749 -0.00790 1.57164 A2 1.57954 -0.00136 -0.00042 -0.00749 -0.00790 1.57164 A3 1.56205 0.00136 0.00042 0.00749 0.00790 1.56995 A4 1.89787 0.00076 0.00019 0.00797 0.00809 1.90596 A5 1.94284 -0.00067 -0.00019 -0.00624 -0.00641 1.93643 A6 1.89784 0.00076 0.00019 0.00798 0.00810 1.90594 A7 1.94281 -0.00066 -0.00019 -0.00623 -0.00640 1.93641 A8 2.13485 -0.00086 -0.00022 -0.00650 -0.00671 2.12814 A9 1.56205 0.00136 0.00042 0.00749 0.00790 1.56995 A10 1.89784 0.00076 0.00019 0.00798 0.00810 1.90594 A11 1.94281 -0.00066 -0.00019 -0.00623 -0.00640 1.93641 A12 1.89787 0.00076 0.00019 0.00797 0.00809 1.90596 A13 1.94285 -0.00067 -0.00019 -0.00624 -0.00641 1.93643 A14 2.13485 -0.00086 -0.00022 -0.00650 -0.00672 2.12814 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -1.91378 -0.00138 -0.00037 -0.01201 -0.01244 -1.92622 D3 1.96792 -0.00025 -0.00006 -0.00455 -0.00462 1.96330 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -1.91376 -0.00138 -0.00037 -0.01206 -0.01249 -1.92625 D6 1.96800 -0.00025 -0.00006 -0.00461 -0.00468 1.96333 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 1.91381 0.00138 0.00037 0.01201 0.01244 1.92625 D9 -1.96795 0.00025 0.00006 0.00456 0.00463 -1.96332 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 1.91373 0.00138 0.00037 0.01206 0.01249 1.92622 D12 -1.96797 0.00025 0.00006 0.00460 0.00467 -1.96331 Item Value Threshold Converged? Maximum Force 0.003005 0.000450 NO RMS Force 0.001081 0.000300 NO Maximum Displacement 0.032721 0.001800 NO RMS Displacement 0.011135 0.001200 NO Predicted change in Energy=-1.212150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000013 0.000016 1.624105 2 17 0 -0.000005 0.000009 -1.624103 3 17 0 -1.731757 2.678735 -0.000014 4 17 0 1.731731 -2.678713 0.000017 5 13 0 -1.510878 0.599542 0.000020 6 13 0 1.510859 -0.599520 -0.000019 7 35 0 -3.301159 -0.799046 -0.000008 8 35 0 3.301145 0.799062 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.248208 0.000000 3 Cl 3.579419 3.579414 0.000000 4 Cl 3.579411 3.579417 6.379499 0.000000 5 Al 2.297780 2.297815 2.090892 4.611016 0.000000 6 Al 2.297815 2.297780 4.611021 2.090892 3.250944 7 Br 3.764812 3.764810 3.815492 5.372442 2.271818 8 Br 3.764811 3.764813 5.372455 3.815493 4.816157 6 7 8 6 Al 0.000000 7 Br 4.816153 0.000000 8 Br 2.271818 6.792965 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000004 0.000005 1.624104 2 17 0 0.000004 -0.000001 -1.624104 3 17 0 -1.717292 2.688016 -0.000015 4 17 0 1.717283 -2.688014 0.000016 5 13 0 -1.507616 0.607663 0.000019 6 13 0 1.507616 -0.607661 -0.000020 7 35 0 -3.305407 -0.781260 -0.000009 8 35 0 3.305411 0.781256 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6276453 0.2257435 0.1889282 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 825.2036881972 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= 702 LenP2D= 4229. 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=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41624507 A.U. after 10 cycles Convg = 0.5790D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001091 -0.000000338 0.000627225 2 17 -0.000001076 0.000000436 -0.000627247 3 17 -0.000674841 0.001162450 0.000000268 4 17 0.000674896 -0.001162428 -0.000000285 5 13 0.001362172 -0.000132224 -0.000001984 6 13 -0.001362313 0.000132018 0.000002032 7 35 -0.000362594 -0.000329052 0.000000227 8 35 0.000362665 0.000329138 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362313 RMS 0.000599521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001225716 RMS 0.000488929 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.66D-04 DEPred=-1.21D-04 R= 1.37D+00 SS= 1.41D+00 RLast= 4.39D-02 DXNew= 9.6931D-01 1.3178D-01 Trust test= 1.37D+00 RLast= 4.39D-02 DXMaxT set to 5.76D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05396 0.10420 0.11051 0.11834 Eigenvalues --- 0.12707 0.13099 0.13403 0.13403 0.13582 Eigenvalues --- 0.13582 0.14228 0.14639 0.16788 0.17773 Eigenvalues --- 0.19570 0.20633 0.24212 RFO step: Lambda=-3.40929873D-05 EMin= 2.30000009D-03 Quartic linear search produced a step of 0.64268. Iteration 1 RMS(Cart)= 0.00858715 RMS(Int)= 0.00005633 Iteration 2 RMS(Cart)= 0.00003506 RMS(Int)= 0.00004445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34218 0.00021 -0.00450 0.00283 -0.00167 4.34051 R2 4.34224 0.00021 -0.00452 0.00282 -0.00170 4.34054 R3 4.34224 0.00021 -0.00452 0.00282 -0.00170 4.34054 R4 4.34218 0.00021 -0.00450 0.00283 -0.00167 4.34051 R5 3.95121 0.00123 0.00614 0.00088 0.00703 3.95824 R6 3.95121 0.00123 0.00614 0.00088 0.00703 3.95824 R7 4.29311 0.00049 -0.00395 0.00831 0.00436 4.29748 R8 4.29311 0.00049 -0.00395 0.00831 0.00436 4.29748 A1 1.57164 -0.00045 -0.00508 -0.00045 -0.00551 1.56613 A2 1.57164 -0.00045 -0.00508 -0.00045 -0.00551 1.56613 A3 1.56995 0.00045 0.00508 0.00045 0.00551 1.57546 A4 1.90596 0.00044 0.00520 0.00288 0.00798 1.91395 A5 1.93643 -0.00029 -0.00412 -0.00170 -0.00580 1.93063 A6 1.90594 0.00044 0.00521 0.00288 0.00799 1.91393 A7 1.93641 -0.00029 -0.00412 -0.00170 -0.00579 1.93062 A8 2.12814 -0.00048 -0.00432 -0.00199 -0.00629 2.12185 A9 1.56995 0.00045 0.00508 0.00045 0.00551 1.57546 A10 1.90594 0.00044 0.00521 0.00288 0.00800 1.91393 A11 1.93641 -0.00029 -0.00412 -0.00170 -0.00579 1.93062 A12 1.90596 0.00044 0.00520 0.00288 0.00798 1.91395 A13 1.93643 -0.00029 -0.00412 -0.00171 -0.00580 1.93063 A14 2.12814 -0.00048 -0.00432 -0.00199 -0.00629 2.12185 D1 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D2 -1.92622 -0.00070 -0.00800 -0.00361 -0.01169 -1.93791 D3 1.96330 -0.00017 -0.00297 -0.00192 -0.00490 1.95841 D4 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D5 -1.92625 -0.00070 -0.00802 -0.00361 -0.01172 -1.93796 D6 1.96333 -0.00017 -0.00301 -0.00193 -0.00495 1.95838 D7 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D8 1.92625 0.00070 0.00799 0.00360 0.01168 1.93793 D9 -1.96332 0.00017 0.00297 0.00192 0.00491 -1.95842 D10 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D11 1.92622 0.00070 0.00803 0.00362 0.01173 1.93795 D12 -1.96331 0.00017 0.00300 0.00193 0.00494 -1.95837 Item Value Threshold Converged? Maximum Force 0.001226 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.017982 0.001800 NO RMS Displacement 0.008579 0.001200 NO Predicted change in Energy=-4.559476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000021 -0.000008 1.627942 2 17 0 -0.000015 -0.000014 -1.627940 3 17 0 -1.741212 2.686739 -0.000011 4 17 0 1.741246 -2.686715 0.000014 5 13 0 -1.502903 0.605729 0.000011 6 13 0 1.502883 -0.605711 -0.000008 7 35 0 -3.292354 -0.797667 -0.000006 8 35 0 3.292297 0.797732 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.255882 0.000000 3 Cl 3.591739 3.591735 0.000000 4 Cl 3.591734 3.591739 6.403243 0.000000 5 Al 2.296897 2.296916 2.094611 4.622196 0.000000 6 Al 2.296915 2.296897 4.622162 2.094611 3.240732 7 Br 3.758448 3.758445 3.814069 5.376396 2.274127 8 Br 3.758446 3.758448 5.376296 3.814070 4.799043 6 7 8 6 Al 0.000000 7 Br 4.799078 0.000000 8 Br 2.274127 6.775170 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000007 -0.000024 1.627941 2 17 0 -0.000001 -0.000030 -1.627941 3 17 0 -1.736383 2.689838 -0.000012 4 17 0 1.736446 -2.689845 0.000013 5 13 0 -1.501802 0.608404 0.000010 6 13 0 1.501810 -0.608417 -0.000009 7 35 0 -3.293763 -0.791784 -0.000007 8 35 0 3.293734 0.791819 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6243872 0.2265095 0.1892902 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 824.4090069812 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= 702 LenP2D= 4231. 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=37523808. SCF Done: E(RB3LYP) = -2352.41629445 A.U. after 8 cycles Convg = 0.2815D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000581 -0.000000095 0.000120399 2 17 -0.000000506 0.000000292 -0.000120305 3 17 -0.000103808 -0.000185382 0.000000186 4 17 0.000103800 0.000185396 -0.000000184 5 13 -0.000139891 0.000568598 -0.000001182 6 13 0.000139824 -0.000568794 0.000001081 7 35 -0.000056056 -0.000055797 0.000000153 8 35 0.000056056 0.000055783 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568794 RMS 0.000184585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000192915 RMS 0.000129669 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= -4.94D-05 DEPred=-4.56D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 3.72D-02 DXNew= 9.6931D-01 1.1157D-01 Trust test= 1.08D+00 RLast= 3.72D-02 DXMaxT set to 5.76D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.04732 0.09702 0.11051 0.11834 Eigenvalues --- 0.12712 0.13087 0.13525 0.13525 0.13625 Eigenvalues --- 0.13625 0.13676 0.14795 0.16723 0.17720 Eigenvalues --- 0.20440 0.20633 0.25837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.47904436D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07932 -0.07932 Iteration 1 RMS(Cart)= 0.00181406 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34051 0.00018 -0.00013 0.00160 0.00146 4.34197 R2 4.34054 0.00018 -0.00013 0.00159 0.00145 4.34199 R3 4.34054 0.00018 -0.00013 0.00159 0.00145 4.34199 R4 4.34051 0.00018 -0.00013 0.00159 0.00146 4.34197 R5 3.95824 -0.00017 0.00056 -0.00087 -0.00031 3.95793 R6 3.95824 -0.00017 0.00056 -0.00087 -0.00031 3.95793 R7 4.29748 0.00008 0.00035 0.00023 0.00058 4.29805 R8 4.29748 0.00008 0.00035 0.00023 0.00058 4.29805 A1 1.56613 0.00019 -0.00044 0.00088 0.00045 1.56658 A2 1.56613 0.00019 -0.00044 0.00088 0.00045 1.56658 A3 1.57546 -0.00019 0.00044 -0.00088 -0.00045 1.57501 A4 1.91395 0.00016 0.00063 0.00103 0.00166 1.91561 A5 1.93063 -0.00001 -0.00046 -0.00045 -0.00091 1.92972 A6 1.91393 0.00016 0.00063 0.00104 0.00167 1.91560 A7 1.93062 -0.00001 -0.00046 -0.00045 -0.00091 1.92971 A8 2.12185 -0.00011 -0.00050 -0.00038 -0.00088 2.12097 A9 1.57546 -0.00019 0.00044 -0.00088 -0.00045 1.57501 A10 1.91393 0.00016 0.00063 0.00104 0.00167 1.91560 A11 1.93062 -0.00001 -0.00046 -0.00045 -0.00091 1.92971 A12 1.91395 0.00016 0.00063 0.00103 0.00166 1.91561 A13 1.93063 -0.00001 -0.00046 -0.00045 -0.00091 1.92972 A14 2.12185 -0.00011 -0.00050 -0.00038 -0.00088 2.12097 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -1.93791 -0.00012 -0.00093 -0.00094 -0.00187 -1.93978 D3 1.95841 -0.00009 -0.00039 -0.00094 -0.00132 1.95708 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -1.93796 -0.00012 -0.00093 -0.00089 -0.00183 -1.93979 D6 1.95838 -0.00009 -0.00039 -0.00090 -0.00129 1.95709 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 1.93793 0.00012 0.00093 0.00093 0.00186 1.93979 D9 -1.95842 0.00009 0.00039 0.00094 0.00133 -1.95709 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 1.93795 0.00012 0.00093 0.00090 0.00183 1.93978 D12 -1.95837 0.00009 0.00039 0.00090 0.00129 -1.95708 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.005706 0.001800 NO RMS Displacement 0.001813 0.001200 NO Predicted change in Energy=-2.131752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000013 0.000013 1.628127 2 17 0 -0.000008 0.000006 -1.628125 3 17 0 -1.744232 2.688174 -0.000010 4 17 0 1.744216 -2.688152 0.000012 5 13 0 -1.503106 0.607654 0.000007 6 13 0 1.503086 -0.607633 -0.000005 7 35 0 -3.292121 -0.796792 -0.000005 8 35 0 3.292099 0.796816 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.256252 0.000000 3 Cl 3.594348 3.594346 0.000000 4 Cl 3.594346 3.594349 6.408912 0.000000 5 Al 2.297671 2.297684 2.094446 4.626817 0.000000 6 Al 2.297684 2.297671 4.626815 2.094446 3.242547 7 Br 3.758149 3.758148 3.813260 5.379771 2.274433 8 Br 3.758148 3.758149 5.379764 3.813260 4.798935 6 7 8 6 Al 0.000000 7 Br 4.798937 0.000000 8 Br 2.274433 6.774330 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000003 0.000001 1.628126 2 17 0 0.000003 -0.000005 -1.628126 3 17 0 -1.742244 2.689445 -0.000011 4 17 0 1.742248 -2.689446 0.000011 5 13 0 -1.502648 0.608748 0.000006 6 13 0 1.502649 -0.608749 -0.000006 7 35 0 -3.292697 -0.794381 -0.000006 8 35 0 3.292694 0.794383 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239585 0.2264579 0.1892207 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 824.1258220655 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= 702 LenP2D= 4231. 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=37523808. SCF Done: E(RB3LYP) = -2352.41629742 A.U. after 6 cycles Convg = 0.9309D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000404 -0.000000140 -0.000038233 2 17 -0.000000393 0.000000146 0.000038273 3 17 -0.000030953 -0.000175513 0.000000129 4 17 0.000030951 0.000175524 -0.000000126 5 13 -0.000093133 0.000352123 -0.000000830 6 13 0.000093104 -0.000352149 0.000000783 7 35 -0.000015108 -0.000019953 0.000000107 8 35 0.000015127 0.000019962 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352149 RMS 0.000117802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000172529 RMS 0.000080081 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= -2.97D-06 DEPred=-2.13D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 6.83D-03 DXNew= 9.6931D-01 2.0483D-02 Trust test= 1.39D+00 RLast= 6.83D-03 DXMaxT set to 5.76D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.03781 0.08042 0.11051 0.11834 Eigenvalues --- 0.12711 0.13087 0.13529 0.13529 0.13613 Eigenvalues --- 0.13613 0.13667 0.15276 0.16726 0.17718 Eigenvalues --- 0.20633 0.20725 0.22166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.52135955D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.01575 -1.08141 0.06566 Iteration 1 RMS(Cart)= 0.00167767 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34197 0.00005 0.00160 -0.00070 0.00089 4.34286 R2 4.34199 0.00005 0.00159 -0.00071 0.00088 4.34287 R3 4.34199 0.00005 0.00159 -0.00071 0.00088 4.34287 R4 4.34197 0.00005 0.00160 -0.00070 0.00089 4.34286 R5 3.95793 -0.00017 -0.00078 -0.00044 -0.00121 3.95672 R6 3.95793 -0.00017 -0.00078 -0.00044 -0.00121 3.95672 R7 4.29805 0.00003 0.00030 0.00011 0.00041 4.29846 R8 4.29805 0.00003 0.00030 0.00011 0.00041 4.29847 A1 1.56658 0.00015 0.00082 0.00023 0.00105 1.56763 A2 1.56658 0.00015 0.00082 0.00023 0.00105 1.56763 A3 1.57501 -0.00015 -0.00082 -0.00023 -0.00105 1.57396 A4 1.91561 0.00008 0.00116 0.00039 0.00156 1.91717 A5 1.92972 0.00000 -0.00055 -0.00023 -0.00078 1.92894 A6 1.91560 0.00008 0.00117 0.00039 0.00156 1.91716 A7 1.92971 0.00000 -0.00054 -0.00023 -0.00078 1.92893 A8 2.12097 -0.00004 -0.00048 -0.00011 -0.00059 2.12037 A9 1.57501 -0.00015 -0.00082 -0.00023 -0.00105 1.57396 A10 1.91560 0.00008 0.00117 0.00039 0.00156 1.91716 A11 1.92971 0.00000 -0.00054 -0.00023 -0.00078 1.92893 A12 1.91561 0.00008 0.00116 0.00039 0.00156 1.91717 A13 1.92972 0.00000 -0.00055 -0.00023 -0.00078 1.92894 A14 2.12097 -0.00004 -0.00048 -0.00011 -0.00059 2.12037 D1 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 D2 -1.93978 -0.00004 -0.00113 -0.00037 -0.00150 -1.94128 D3 1.95708 -0.00006 -0.00102 -0.00037 -0.00139 1.95569 D4 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 D5 -1.93979 -0.00004 -0.00109 -0.00040 -0.00149 -1.94128 D6 1.95709 -0.00006 -0.00099 -0.00040 -0.00139 1.95570 D7 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 D8 1.93979 0.00004 0.00113 0.00037 0.00149 1.94128 D9 -1.95709 0.00006 0.00103 0.00037 0.00139 -1.95570 D10 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 D11 1.93978 0.00004 0.00109 0.00040 0.00149 1.94127 D12 -1.95708 0.00006 0.00099 0.00040 0.00138 -1.95570 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.005120 0.001800 NO RMS Displacement 0.001677 0.001200 NO Predicted change in Energy=-1.124574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000012 0.000016 1.627607 2 17 0 -0.000006 0.000009 -1.627605 3 17 0 -1.746941 2.689198 -0.000009 4 17 0 1.746916 -2.689177 0.000011 5 13 0 -1.503604 0.609582 0.000002 6 13 0 1.503584 -0.609560 0.000000 7 35 0 -3.292076 -0.795907 -0.000004 8 35 0 3.292059 0.795925 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.255212 0.000000 3 Cl 3.596192 3.596191 0.000000 4 Cl 3.596191 3.596192 6.413576 0.000000 5 Al 2.298142 2.298148 2.093805 4.631165 0.000000 6 Al 2.298148 2.298142 4.631168 2.093805 3.244916 7 Br 3.757698 3.757697 3.812270 5.382928 2.274650 8 Br 3.757697 3.757698 5.382937 3.812270 4.799282 6 7 8 6 Al 0.000000 7 Br 4.799279 0.000000 8 Br 2.274650 6.773829 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000002 0.000006 1.627606 2 17 0 0.000003 -0.000001 -1.627606 3 17 0 -1.747544 2.688790 -0.000010 4 17 0 1.747538 -2.688789 0.000010 5 13 0 -1.503733 0.609229 0.000001 6 13 0 1.503732 -0.609228 -0.000001 7 35 0 -3.291885 -0.796667 -0.000005 8 35 0 3.291888 0.796664 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237773 0.2264058 0.1891509 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 823.9590045034 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= 702 LenP2D= 4231. 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=37523808. SCF Done: E(RB3LYP) = -2352.41629858 A.U. after 7 cycles Convg = 0.4984D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000185 -0.000000079 -0.000049517 2 17 -0.000000192 0.000000057 0.000049512 3 17 0.000005806 -0.000007022 0.000000056 4 17 -0.000005805 0.000007015 -0.000000056 5 13 -0.000012657 0.000014416 -0.000000368 6 13 0.000012676 -0.000014375 0.000000372 7 35 0.000002714 0.000004538 0.000000047 8 35 -0.000002728 -0.000004550 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049517 RMS 0.000015627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039214 RMS 0.000015370 Search for a local minimum. Step number 7 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 7 DE= -1.16D-06 DEPred=-1.12D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 6.35D-03 DXNew= 9.6931D-01 1.9038D-02 Trust test= 1.03D+00 RLast= 6.35D-03 DXMaxT set to 5.76D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.03757 0.08004 0.11051 0.11834 Eigenvalues --- 0.12709 0.13089 0.13523 0.13523 0.13593 Eigenvalues --- 0.13593 0.13651 0.14775 0.16736 0.17720 Eigenvalues --- 0.17843 0.20633 0.21295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.96241000D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22051 -0.39310 0.17102 0.00157 Iteration 1 RMS(Cart)= 0.00016649 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34286 -0.00001 -0.00005 -0.00001 -0.00006 4.34279 R2 4.34287 -0.00001 -0.00005 -0.00001 -0.00007 4.34280 R3 4.34287 -0.00001 -0.00005 -0.00001 -0.00007 4.34280 R4 4.34286 -0.00001 -0.00005 -0.00001 -0.00006 4.34279 R5 3.95672 -0.00001 -0.00022 0.00014 -0.00009 3.95663 R6 3.95672 -0.00001 -0.00022 0.00014 -0.00009 3.95663 R7 4.29846 0.00000 -0.00002 0.00000 -0.00002 4.29845 R8 4.29847 0.00000 -0.00002 0.00000 -0.00002 4.29845 A1 1.56763 0.00004 0.00016 0.00011 0.00027 1.56790 A2 1.56763 0.00004 0.00016 0.00011 0.00027 1.56790 A3 1.57396 -0.00004 -0.00016 -0.00011 -0.00027 1.57369 A4 1.91717 0.00001 0.00004 0.00001 0.00005 1.91722 A5 1.92894 0.00001 -0.00001 0.00001 0.00001 1.92895 A6 1.91716 0.00001 0.00004 0.00001 0.00005 1.91721 A7 1.92893 0.00001 -0.00001 0.00002 0.00001 1.92894 A8 2.12037 0.00000 0.00003 0.00003 0.00006 2.12043 A9 1.57396 -0.00004 -0.00016 -0.00011 -0.00027 1.57369 A10 1.91716 0.00001 0.00004 0.00001 0.00005 1.91721 A11 1.92893 0.00001 -0.00001 0.00002 0.00001 1.92894 A12 1.91717 0.00001 0.00004 0.00001 0.00005 1.91722 A13 1.92894 0.00001 -0.00001 0.00001 0.00001 1.92895 A14 2.12037 0.00000 0.00003 0.00003 0.00006 2.12043 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94128 0.00001 0.00001 0.00003 0.00004 -1.94123 D3 1.95569 -0.00001 -0.00007 -0.00003 -0.00010 1.95560 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94128 0.00001 0.00001 0.00004 0.00004 -1.94124 D6 1.95570 -0.00001 -0.00007 -0.00003 -0.00010 1.95560 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94128 -0.00001 -0.00001 -0.00003 -0.00005 1.94124 D9 -1.95570 0.00001 0.00007 0.00003 0.00010 -1.95560 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94127 -0.00001 -0.00001 -0.00003 -0.00004 1.94123 D12 -1.95570 0.00001 0.00007 0.00002 0.00010 -1.95560 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-2.417822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2981 -DE/DX = 0.0 ! ! R3 R(2,5) 2.2981 -DE/DX = 0.0 ! ! R4 R(2,6) 2.2981 -DE/DX = 0.0 ! ! R5 R(3,5) 2.0938 -DE/DX = 0.0 ! ! R6 R(4,6) 2.0938 -DE/DX = 0.0 ! ! R7 R(5,7) 2.2746 -DE/DX = 0.0 ! ! R8 R(6,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(5,1,6) 89.8185 -DE/DX = 0.0 ! ! A2 A(5,2,6) 89.8185 -DE/DX = 0.0 ! ! A3 A(1,5,2) 90.1815 -DE/DX = 0.0 ! ! A4 A(1,5,3) 109.8456 -DE/DX = 0.0 ! ! A5 A(1,5,7) 110.52 -DE/DX = 0.0 ! ! A6 A(2,5,3) 109.8453 -DE/DX = 0.0 ! ! A7 A(2,5,7) 110.5197 -DE/DX = 0.0 ! ! A8 A(3,5,7) 121.4885 -DE/DX = 0.0 ! ! A9 A(1,6,2) 90.1815 -DE/DX = 0.0 ! ! A10 A(1,6,4) 109.8453 -DE/DX = 0.0 ! ! A11 A(1,6,8) 110.5197 -DE/DX = 0.0 ! ! A12 A(2,6,4) 109.8456 -DE/DX = 0.0 ! ! A13 A(2,6,8) 110.5199 -DE/DX = 0.0 ! ! A14 A(4,6,8) 121.4885 -DE/DX = 0.0 ! ! D1 D(6,1,5,2) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,5,3) -111.2269 -DE/DX = 0.0 ! ! D3 D(6,1,5,7) 112.0529 -DE/DX = 0.0 ! ! D4 D(5,1,6,2) 0.0001 -DE/DX = 0.0 ! ! D5 D(5,1,6,4) -111.227 -DE/DX = 0.0 ! ! D6 D(5,1,6,8) 112.0534 -DE/DX = 0.0 ! ! D7 D(6,2,5,1) 0.0001 -DE/DX = 0.0 ! ! D8 D(6,2,5,3) 111.2272 -DE/DX = 0.0 ! ! D9 D(6,2,5,7) -112.0532 -DE/DX = 0.0 ! ! D10 D(5,2,6,1) -0.0001 -DE/DX = 0.0 ! ! D11 D(5,2,6,4) 111.2267 -DE/DX = 0.0 ! ! D12 D(5,2,6,8) -112.0531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000012 0.000016 1.627607 2 17 0 -0.000006 0.000009 -1.627605 3 17 0 -1.746941 2.689198 -0.000009 4 17 0 1.746916 -2.689177 0.000011 5 13 0 -1.503604 0.609582 0.000002 6 13 0 1.503584 -0.609560 0.000000 7 35 0 -3.292076 -0.795907 -0.000004 8 35 0 3.292059 0.795925 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.255212 0.000000 3 Cl 3.596192 3.596191 0.000000 4 Cl 3.596191 3.596192 6.413576 0.000000 5 Al 2.298142 2.298148 2.093805 4.631165 0.000000 6 Al 2.298148 2.298142 4.631168 2.093805 3.244916 7 Br 3.757698 3.757697 3.812270 5.382928 2.274650 8 Br 3.757697 3.757698 5.382937 3.812270 4.799282 6 7 8 6 Al 0.000000 7 Br 4.799279 0.000000 8 Br 2.274650 6.773829 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000002 0.000006 1.627606 2 17 0 0.000003 -0.000001 -1.627606 3 17 0 -1.747544 2.688790 -0.000010 4 17 0 1.747538 -2.688789 0.000010 5 13 0 -1.503733 0.609229 0.000001 6 13 0 1.503732 -0.609228 -0.000001 7 35 0 -3.291885 -0.796667 -0.000005 8 35 0 3.291888 0.796664 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237773 0.2264058 0.1891509 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59187-101.59184-101.53721-101.53720 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52759 -9.52753 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28556 -7.28555 -7.28468 -7.28468 -7.28125 Alpha occ. eigenvalues -- -7.28122 -7.23060 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91068 -0.88780 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51122 -0.50850 -0.46394 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41242 -0.40892 -0.40144 -0.38859 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04771 -0.03204 0.01410 0.01965 Alpha virt. eigenvalues -- 0.02807 0.03031 0.05058 0.08428 0.11542 Alpha virt. eigenvalues -- 0.13243 0.14619 0.15181 0.16953 0.18324 Alpha virt. eigenvalues -- 0.19621 0.27900 0.32943 0.33015 0.33246 Alpha virt. eigenvalues -- 0.33675 0.35193 0.37259 0.37422 0.37829 Alpha virt. eigenvalues -- 0.41231 0.43380 0.44135 0.47426 0.47873 Alpha virt. eigenvalues -- 0.49368 0.52525 0.53269 0.53314 0.53581 Alpha virt. eigenvalues -- 0.54342 0.55201 0.55377 0.58854 0.61792 Alpha virt. eigenvalues -- 0.61945 0.63475 0.63955 0.64570 0.64677 Alpha virt. eigenvalues -- 0.67043 0.68882 0.74315 0.79829 0.80540 Alpha virt. eigenvalues -- 0.81847 0.84456 0.84683 0.84804 0.85500 Alpha virt. eigenvalues -- 0.85655 0.86735 0.89811 0.95096 0.95467 Alpha virt. eigenvalues -- 0.96893 0.97990 1.05156 1.06566 1.09196 Alpha virt. eigenvalues -- 1.14460 1.25524 1.25845 19.29784 19.41006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.883672 -0.049981 -0.018512 -0.018512 0.199158 0.199155 2 Cl -0.049981 16.883672 -0.018512 -0.018512 0.199155 0.199158 3 Cl -0.018512 -0.018512 16.823167 -0.000003 0.419842 -0.004649 4 Cl -0.018512 -0.018512 -0.000003 16.823167 -0.004649 0.419842 5 Al 0.199158 0.199155 0.419842 -0.004649 11.291102 -0.044029 6 Al 0.199155 0.199158 -0.004649 0.419842 -0.044029 11.291102 7 Br -0.018005 -0.018005 -0.017331 0.000001 0.448365 -0.001669 8 Br -0.018005 -0.018005 0.000001 -0.017331 -0.001669 0.448365 7 8 1 Cl -0.018005 -0.018005 2 Cl -0.018005 -0.018005 3 Cl -0.017331 0.000001 4 Cl 0.000001 -0.017331 5 Al 0.448365 -0.001669 6 Al -0.001669 0.448365 7 Br 6.756398 -0.000003 8 Br -0.000003 6.756398 Mulliken atomic charges: 1 1 Cl -0.158971 2 Cl -0.158971 3 Cl -0.184004 4 Cl -0.184004 5 Al 0.492725 6 Al 0.492725 7 Br -0.149751 8 Br -0.149751 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.158971 2 Cl -0.158971 3 Cl -0.184004 4 Cl -0.184004 5 Al 0.492725 6 Al 0.492725 7 Br -0.149751 8 Br -0.149751 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2636.7887 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= -116.9656 YY= -114.5760 ZZ= -102.9037 XY= 0.3464 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4839 YY= -3.0942 ZZ= 8.5781 XY= 0.3464 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.5039 YYYY= -1434.0550 ZZZZ= -521.5042 XXXY= 194.1488 XXXZ= -0.0026 YYYX= 216.1730 YYYZ= 0.0012 ZZZX= -0.0023 ZZZY= 0.0013 XXYY= -743.4757 XXZZ= -568.9435 YYZZ= -325.7776 XXYZ= 0.0007 YYXZ= -0.0009 ZZXY= 54.2041 N-N= 8.239590045034D+02 E-N=-7.231345064948D+03 KE= 2.329924227741D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Feb-2013 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Br2Cl4 I somer 3 6-31G GEN Optimisation TF\\0,1\Cl,-0.0000118508,0.0000160802,1 .6276069859\Cl,-0.0000063822,0.0000093647,-1.6276049421\Cl,-1.74694111 58,2.6891981729,-0.0000087296\Cl,1.7469164696,-2.6891769732,0.00001073 46\Al,-1.5036035443,0.6095817038,0.000001605\Al,1.5035838118,-0.609559 9618,0.0000004061\Br,-3.2920757583,-0.7959069754,-0.0000036404\Br,3.29 205937,0.7959245888,0.0000055805\\Version=EM64L-G09RevC.01\State=1-A\H F=-2352.4162986\RMSD=4.984e-09\RMSF=1.563e-05\Dipole=0.0000003,0.00000 11,0.\Quadrupole=-4.0769958,-2.3005943,6.3775901,0.257927,-0.0000505,0 .0000345\PG=C01 [X(Al2Br2Cl4)]\\@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 4 minutes 11.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 17:48:01 2013.