Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80024/Gau-6857.inp" -scrdir="/home/scan-user-1/run/80024/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6858. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412747.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Al2Cl4Br2 A optimisation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 3.96881 1.52599 -1.44492 Br 7.0705 4.62859 1.67465 Cl 4.03055 1.58745 1.55234 Cl 7.00961 4.56672 -1.32278 Cl 4.74824 3.84885 0.1145 Cl 6.29153 2.30567 0.11477 Al 6.29147 3.84886 0.11477 Al 4.74828 2.30567 0.11477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.91 estimate D2E/DX2 ! ! R2 R(2,7) 1.91 estimate D2E/DX2 ! ! R3 R(3,8) 1.76 estimate D2E/DX2 ! ! R4 R(4,7) 1.76 estimate D2E/DX2 ! ! R5 R(5,7) 1.5432 estimate D2E/DX2 ! ! R6 R(5,8) 1.5432 estimate D2E/DX2 ! ! R7 R(6,7) 1.5432 estimate D2E/DX2 ! ! R8 R(6,8) 1.5432 estimate D2E/DX2 ! ! A1 A(7,5,8) 89.9985 estimate D2E/DX2 ! ! A2 A(7,6,8) 89.9977 estimate D2E/DX2 ! ! A3 A(2,7,4) 109.5196 estimate D2E/DX2 ! ! A4 A(2,7,5) 114.0802 estimate D2E/DX2 ! ! A5 A(2,7,6) 114.093 estimate D2E/DX2 ! ! A6 A(4,7,5) 114.0724 estimate D2E/DX2 ! ! A7 A(4,7,6) 114.0706 estimate D2E/DX2 ! ! A8 A(5,7,6) 90.0022 estimate D2E/DX2 ! ! A9 A(1,8,3) 109.5109 estimate D2E/DX2 ! ! A10 A(1,8,5) 114.0826 estimate D2E/DX2 ! ! A11 A(1,8,6) 114.0856 estimate D2E/DX2 ! ! A12 A(3,8,5) 114.0925 estimate D2E/DX2 ! ! A13 A(3,8,6) 114.0671 estimate D2E/DX2 ! ! A14 A(5,8,6) 90.0016 estimate D2E/DX2 ! ! D1 D(8,5,7,2) -116.5508 estimate D2E/DX2 ! ! D2 D(8,5,7,4) 116.544 estimate D2E/DX2 ! ! D3 D(8,5,7,6) 0.01 estimate D2E/DX2 ! ! D4 D(7,5,8,1) -116.5628 estimate D2E/DX2 ! ! D5 D(7,5,8,3) 116.5243 estimate D2E/DX2 ! ! D6 D(7,5,8,6) -0.01 estimate D2E/DX2 ! ! D7 D(8,6,7,2) 116.5393 estimate D2E/DX2 ! ! D8 D(8,6,7,4) -116.5456 estimate D2E/DX2 ! ! D9 D(8,6,7,5) -0.01 estimate D2E/DX2 ! ! D10 D(7,6,8,1) 116.5601 estimate D2E/DX2 ! ! D11 D(7,6,8,3) -116.547 estimate D2E/DX2 ! ! D12 D(7,6,8,5) 0.01 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 35 0 3.968812 1.525989 -1.444917 2 35 0 7.070504 4.628587 1.674651 3 17 0 4.030546 1.587446 1.552342 4 17 0 7.009608 4.566721 -1.322779 5 17 0 4.748241 3.848853 0.114501 6 17 0 6.291531 2.305666 0.114771 7 13 0 6.291470 3.848856 0.114771 8 13 0 4.748284 2.305666 0.114771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 5.383151 0.000000 3 Cl 2.998525 4.301725 0.000000 4 Cl 4.302024 2.998687 5.100707 0.000000 5 Cl 2.904306 2.904300 2.774245 2.773966 0.000000 6 Cl 2.904401 2.904477 2.773897 2.773905 2.182469 7 Al 3.636355 1.910000 3.506047 1.760000 1.543229 8 Al 1.910000 3.636192 1.760000 3.506066 1.543187 6 7 8 6 Cl 0.000000 7 Al 1.543190 0.000000 8 Al 1.543247 2.182397 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 35 0 2.620761 0.613433 -0.000145 2 35 0 -2.620670 -0.613645 -0.000168 3 17 0 1.405731 -2.127891 0.000265 4 17 0 -1.405855 2.127951 0.000303 5 17 0 -0.000034 0.000241 -1.091210 6 17 0 0.000038 0.000082 1.091259 7 13 0 -1.010068 0.413031 0.000116 8 13 0 1.009980 -0.412962 -0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0797870 0.3712917 0.3039671 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 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 2 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 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 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 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 **** 2 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 **** 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 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1104.0244539781 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 720 LenP2D= 4690. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.99D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.88041321 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0042 ********************************************************************** 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 -- -101.55407-101.55405-101.50406-101.50405 -56.03553 Alpha occ. eigenvalues -- -56.03547 -9.54466 -9.54458 -9.44927 -9.44923 Alpha occ. eigenvalues -- -7.29801 -7.29789 -7.29758 -7.29757 -7.29167 Alpha occ. eigenvalues -- -7.29162 -7.20700 -7.20700 -7.20375 -7.20373 Alpha occ. eigenvalues -- -7.20338 -7.20337 -4.22565 -4.22461 -2.78602 Alpha occ. eigenvalues -- -2.77850 -2.77802 -2.77757 -2.76430 -2.76361 Alpha occ. eigenvalues -- -1.13049 -0.97315 -0.87181 -0.85558 -0.80256 Alpha occ. eigenvalues -- -0.79075 -0.62268 -0.60423 -0.59092 -0.57047 Alpha occ. eigenvalues -- -0.48694 -0.43912 -0.41537 -0.41486 -0.39540 Alpha occ. eigenvalues -- -0.37486 -0.37186 -0.36422 -0.34624 -0.34274 Alpha occ. eigenvalues -- -0.33172 -0.30719 -0.30174 -0.29852 Alpha virt. eigenvalues -- 0.02681 0.04942 0.05344 0.05859 0.06539 Alpha virt. eigenvalues -- 0.08355 0.09535 0.10904 0.10990 0.12116 Alpha virt. eigenvalues -- 0.12668 0.19318 0.21075 0.21181 0.23040 Alpha virt. eigenvalues -- 0.24652 0.26778 0.27259 0.27357 0.29189 Alpha virt. eigenvalues -- 0.29846 0.30045 0.32487 0.33824 0.34807 Alpha virt. eigenvalues -- 0.45260 0.46331 0.48420 0.49857 0.50674 Alpha virt. eigenvalues -- 0.50970 0.53762 0.53847 0.54628 0.61370 Alpha virt. eigenvalues -- 0.61669 0.63158 0.64042 0.65595 0.69147 Alpha virt. eigenvalues -- 0.70479 0.71592 0.71751 0.75756 0.83029 Alpha virt. eigenvalues -- 0.83418 0.85989 0.87085 0.88993 0.91526 Alpha virt. eigenvalues -- 0.93955 0.94339 0.96656 0.98520 1.05800 Alpha virt. eigenvalues -- 1.08803 1.15514 1.15927 1.18875 1.28749 Alpha virt. eigenvalues -- 1.31628 1.37073 1.44960 1.47638 1.50857 Alpha virt. eigenvalues -- 1.61744 1.82645 1.88825 19.64084 19.89592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.512213 -0.000616 -0.088334 -0.000512 -0.062854 -0.062834 2 Br -0.000616 6.512145 -0.000513 -0.088290 -0.062853 -0.062807 3 Cl -0.088334 -0.000513 16.629772 -0.000537 -0.065862 -0.065948 4 Cl -0.000512 -0.088290 -0.000537 16.629801 -0.065924 -0.065941 5 Cl -0.062854 -0.062853 -0.065862 -0.065924 16.067191 -0.224430 6 Cl -0.062834 -0.062807 -0.065948 -0.065941 -0.224430 16.067223 7 Al 0.044568 0.566525 0.004551 0.532277 0.334130 0.334146 8 Al 0.566550 0.044579 0.532295 0.004562 0.334142 0.334136 7 8 1 Br 0.044568 0.566550 2 Br 0.566525 0.044579 3 Cl 0.004551 0.532295 4 Cl 0.532277 0.004562 5 Cl 0.334130 0.334142 6 Cl 0.334146 0.334136 7 Al 12.455963 -0.379348 8 Al -0.379348 12.455974 Mulliken charges: 1 1 Br 0.091820 2 Br 0.091829 3 Cl 0.054576 4 Cl 0.054564 5 Cl 0.746459 6 Cl 0.746454 7 Al -0.892812 8 Al -0.892890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.091820 2 Br 0.091829 3 Cl 0.054576 4 Cl 0.054564 5 Cl 0.746459 6 Cl 0.746454 7 Al -0.892812 8 Al -0.892890 Electronic spatial extent (au): = 1640.5909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0004 Z= -0.0002 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.3165 YY= -106.7972 ZZ= -93.9983 XY= 0.7171 XZ= -0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6125 YY= -2.0932 ZZ= 10.7057 XY= 0.7171 XZ= -0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0062 ZZZ= -0.0095 XYY= 0.0022 XXY= -0.0034 XXZ= -0.0022 XZZ= 0.0008 YZZ= -0.0010 YYZ= -0.0046 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1891.0889 YYYY= -921.0450 ZZZZ= -275.1932 XXXY= 99.5616 XXXZ= 0.0061 YYYX= 117.4523 YYYZ= -0.0033 ZZZX= 0.0023 ZZZY= -0.0005 XXYY= -464.9733 XXZZ= -347.9405 YYZZ= -196.4305 XXYZ= 0.0002 YYXZ= 0.0030 ZZXY= 33.1511 N-N= 1.104024453978D+03 E-N=-7.798147942073D+03 KE= 2.341064494617D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 720 LenP2D= 4690. 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 35 -0.100031800 -0.100056752 -0.204926879 2 35 0.099982290 0.100056102 0.204934401 3 17 -0.112334004 -0.112371969 0.230985757 4 17 0.112395629 0.112354815 -0.230973638 5 17 -0.798836338 0.798893780 -0.000239129 6 17 0.798782782 -0.798894366 0.000026391 7 13 0.524037218 0.524143258 0.027152416 8 13 -0.523995777 -0.524124868 -0.026959319 ------------------------------------------------------------------- Cartesian Forces: Max 0.798894366 RMS 0.404864441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.767727042 RMS 0.278946364 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 --- 0.10119 0.15436 0.18384 0.18385 0.18385 Eigenvalues --- 0.18386 0.19050 0.19422 0.19938 0.25000 Eigenvalues --- 0.30459 0.30459 0.87115 0.87115 2.21012 Eigenvalues --- 2.34775 2.84057 2.84151 RFO step: Lambda=-8.45397188D-01 EMin= 1.01187045D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.05544631 RMS(Int)= 0.00025764 Iteration 2 RMS(Cart)= 0.00039440 RMS(Int)= 0.00001091 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60938 0.24899 0.00000 0.11370 0.11370 3.72307 R2 3.60938 0.24898 0.00000 0.11369 0.11369 3.72307 R3 3.32592 0.28035 0.00000 0.08576 0.08576 3.41168 R4 3.32592 0.28036 0.00000 0.08577 0.08577 3.41168 R5 2.91628 0.76762 0.00000 0.10935 0.10935 3.02563 R6 2.91620 0.76772 0.00000 0.10934 0.10934 3.02554 R7 2.91621 0.76773 0.00000 0.10935 0.10935 3.02555 R8 2.91631 0.76758 0.00000 0.10936 0.10936 3.02567 A1 1.57077 -0.03869 0.00000 -0.01865 -0.01866 1.55211 A2 1.57076 -0.03867 0.00000 -0.01866 -0.01866 1.55209 A3 1.91148 0.00607 0.00000 0.00263 0.00260 1.91408 A4 1.99107 -0.01029 0.00000 -0.00486 -0.00486 1.98622 A5 1.99130 -0.01032 0.00000 -0.00487 -0.00487 1.98643 A6 1.99094 -0.01082 0.00000 -0.00513 -0.00513 1.98581 A7 1.99091 -0.01081 0.00000 -0.00513 -0.00513 1.98578 A8 1.57083 0.03867 0.00000 0.01865 0.01866 1.58950 A9 1.91132 0.00610 0.00000 0.00264 0.00261 1.91394 A10 1.99112 -0.01030 0.00000 -0.00486 -0.00486 1.98626 A11 1.99117 -0.01030 0.00000 -0.00486 -0.00486 1.98631 A12 1.99129 -0.01088 0.00000 -0.00516 -0.00516 1.98613 A13 1.99085 -0.01082 0.00000 -0.00513 -0.00513 1.98571 A14 1.57082 0.03869 0.00000 0.01866 0.01866 1.58949 D1 -2.03420 -0.00550 0.00000 -0.00279 -0.00278 -2.03697 D2 2.03408 0.00480 0.00000 0.00243 0.00241 2.03649 D3 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D4 -2.03440 -0.00551 0.00000 -0.00280 -0.00278 -2.03719 D5 2.03373 0.00482 0.00000 0.00244 0.00242 2.03615 D6 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D7 2.03399 0.00553 0.00000 0.00281 0.00280 2.03679 D8 -2.03410 -0.00479 0.00000 -0.00242 -0.00241 -2.03651 D9 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D10 2.03436 0.00551 0.00000 0.00280 0.00278 2.03714 D11 -2.03413 -0.00475 0.00000 -0.00240 -0.00239 -2.03651 D12 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.767727 0.000450 NO RMS Force 0.278946 0.000300 NO Maximum Displacement 0.092866 0.001800 NO RMS Displacement 0.055259 0.001200 NO Predicted change in Energy=-3.654389D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.923451 1.480610 -1.494060 2 35 0 7.115861 4.673947 1.723794 3 17 0 3.992757 1.549677 1.592171 4 17 0 7.047396 4.604522 -1.362597 5 17 0 4.711868 3.885211 0.114494 6 17 0 6.327906 2.269301 0.114772 7 13 0 6.312895 3.870284 0.114162 8 13 0 4.726861 2.284233 0.115374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 5.544679 0.000000 3 Cl 3.087782 4.419521 0.000000 4 Cl 4.419857 3.087930 5.233886 0.000000 5 Cl 2.998525 2.998522 2.855762 2.855503 0.000000 6 Cl 2.998630 2.998690 2.855432 2.855441 2.285333 7 Al 3.742507 1.970163 3.598996 1.805385 1.601096 8 Al 1.970166 3.742335 1.805384 3.599031 1.601049 6 7 8 6 Cl 0.000000 7 Al 1.601053 0.000000 8 Al 1.601116 2.243004 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 35 0 2.700957 0.625171 -0.000140 2 35 0 -2.700854 -0.625388 -0.000164 3 17 0 1.432440 -2.190013 0.000253 4 17 0 -1.432592 2.190073 0.000291 5 17 0 -0.000027 0.000241 -1.142640 6 17 0 0.000034 0.000087 1.142693 7 13 0 -1.036390 0.428699 0.000113 8 13 0 1.036304 -0.428625 -0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0151909 0.3498009 0.2871561 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1069.5336337959 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 712 LenP2D= 4617. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.000000 0.001571 Ang= 0.18 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.27395602 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0052 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 712 LenP2D= 4617. 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 35 -0.073552076 -0.073571212 -0.152721912 2 35 0.073518064 0.073570279 0.152729512 3 17 -0.086889925 -0.086913893 0.180563535 4 17 0.086935385 0.086905758 -0.180551311 5 17 -0.630415856 0.630466578 -0.000183903 6 17 0.630369972 -0.630463812 0.000022027 7 13 0.419800583 0.419904391 0.027578951 8 13 -0.419766148 -0.419898089 -0.027436899 ------------------------------------------------------------------- Cartesian Forces: Max 0.630466578 RMS 0.320159692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.605632892 RMS 0.219198810 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= -3.94D-01 DEPred=-3.65D-01 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0027D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10070273 RMS(Int)= 0.00916216 Iteration 2 RMS(Cart)= 0.00955631 RMS(Int)= 0.00006501 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00006478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72307 0.18475 0.22739 0.00000 0.22739 3.95047 R2 3.72307 0.18474 0.22738 0.00000 0.22738 3.95045 R3 3.41168 0.21841 0.17153 0.00000 0.17153 3.58321 R4 3.41168 0.21841 0.17153 0.00000 0.17153 3.58322 R5 3.02563 0.60554 0.21871 0.00000 0.21871 3.24434 R6 3.02554 0.60563 0.21869 0.00000 0.21869 3.24423 R7 3.02555 0.60563 0.21869 0.00000 0.21869 3.24424 R8 3.02567 0.60550 0.21871 0.00000 0.21871 3.24438 A1 1.55211 -0.02505 -0.03732 0.00000 -0.03736 1.51475 A2 1.55209 -0.02504 -0.03732 0.00000 -0.03736 1.51473 A3 1.91408 0.00603 0.00520 0.00000 0.00503 1.91911 A4 1.98622 -0.00750 -0.00972 0.00000 -0.00972 1.97649 A5 1.98643 -0.00752 -0.00975 0.00000 -0.00975 1.97668 A6 1.98581 -0.00751 -0.01027 0.00000 -0.01025 1.97555 A7 1.98578 -0.00751 -0.01026 0.00000 -0.01025 1.97553 A8 1.58950 0.02504 0.03732 0.00000 0.03736 1.62686 A9 1.91394 0.00605 0.00523 0.00000 0.00506 1.91900 A10 1.98626 -0.00751 -0.00972 0.00000 -0.00973 1.97653 A11 1.98631 -0.00751 -0.00972 0.00000 -0.00972 1.97658 A12 1.98613 -0.00756 -0.01032 0.00000 -0.01031 1.97582 A13 1.98571 -0.00751 -0.01026 0.00000 -0.01025 1.97546 A14 1.58949 0.02505 0.03732 0.00000 0.03736 1.62685 D1 -2.03697 -0.00236 -0.00556 0.00000 -0.00546 -2.04244 D2 2.03649 0.00235 0.00482 0.00000 0.00471 2.04120 D3 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D4 -2.03719 -0.00237 -0.00556 0.00000 -0.00547 -2.04266 D5 2.03615 0.00236 0.00484 0.00000 0.00473 2.04088 D6 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D7 2.03679 0.00239 0.00559 0.00000 0.00550 2.04229 D8 -2.03651 -0.00234 -0.00481 0.00000 -0.00471 -2.04122 D9 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D10 2.03714 0.00237 0.00556 0.00000 0.00547 2.04261 D11 -2.03651 -0.00231 -0.00477 0.00000 -0.00467 -2.04118 D12 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 Item Value Threshold Converged? Maximum Force 0.605633 0.000450 NO RMS Force 0.219199 0.000300 NO Maximum Displacement 0.185901 0.001800 NO RMS Displacement 0.109398 0.001200 NO Predicted change in Energy=-4.985462D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.834698 1.391817 -1.592435 2 35 0 7.204612 4.762698 1.822166 3 17 0 3.919209 1.476174 1.671976 4 17 0 7.120940 4.678095 -1.442379 5 17 0 4.637718 3.959328 0.114481 6 17 0 6.402060 2.195170 0.114776 7 13 0 6.353876 3.911273 0.112937 8 13 0 4.685881 2.243231 0.116589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 5.863331 0.000000 3 Cl 3.266593 4.649480 0.000000 4 Cl 4.649895 3.266712 5.495688 0.000000 5 Cl 3.185987 3.185990 3.017963 3.017752 0.000000 6 Cl 3.186109 3.186136 3.017677 3.017687 2.495026 7 Al 3.949963 2.090488 3.779936 1.896156 1.716831 8 Al 2.090498 3.949773 1.896152 3.780006 1.716773 6 7 8 6 Cl 0.000000 7 Al 1.716780 0.000000 8 Al 1.716853 2.358937 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 35 0 2.859392 0.647111 -0.000128 2 35 0 -2.859267 -0.647336 -0.000154 3 17 0 1.481057 -2.314447 0.000225 4 17 0 -1.481267 2.314508 0.000260 5 17 0 -0.000010 0.000239 -1.247483 6 17 0 0.000024 0.000098 1.247544 7 13 0 -1.086136 0.459979 0.000107 8 13 0 1.086056 -0.459894 -0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9018044 0.3125457 0.2578861 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1007.0285298925 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4544. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.30D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000002 0.000001 0.003251 Ang= 0.37 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.81479694 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0069 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4544. 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 35 -0.035256400 -0.035266814 -0.076905195 2 35 0.035243217 0.035265962 0.076911220 3 17 -0.048021255 -0.048027304 0.103143086 4 17 0.048043540 0.048029371 -0.103132658 5 17 -0.383813482 0.383852030 -0.000106170 6 17 0.383780279 -0.383845763 0.000014930 7 13 0.272666526 0.272756193 0.024675361 8 13 -0.272642425 -0.272763675 -0.024600574 ------------------------------------------------------------------- Cartesian Forces: Max 0.383852030 RMS 0.197407762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.370200395 RMS 0.132353633 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68177. Iteration 1 RMS(Cart)= 0.09837763 RMS(Int)= 0.07536976 Iteration 2 RMS(Cart)= 0.08529359 RMS(Int)= 0.00020228 Iteration 3 RMS(Cart)= 0.00010022 RMS(Int)= 0.00019048 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95047 0.09158 0.38242 0.00000 0.38242 4.33289 R2 3.95045 0.09158 0.38240 0.00000 0.38240 4.33285 R3 3.58321 0.12346 0.28847 0.00000 0.28847 3.87168 R4 3.58322 0.12346 0.28848 0.00000 0.28848 3.87169 R5 3.24434 0.37013 0.36782 0.00000 0.36782 3.61216 R6 3.24423 0.37020 0.36778 0.00000 0.36778 3.61201 R7 3.24424 0.37020 0.36779 0.00000 0.36779 3.61203 R8 3.24438 0.37010 0.36782 0.00000 0.36782 3.61220 A1 1.51475 -0.00502 -0.06284 0.00000 -0.06295 1.45180 A2 1.51473 -0.00501 -0.06284 0.00000 -0.06295 1.45178 A3 1.91911 0.00617 0.00846 0.00000 0.00797 1.92708 A4 1.97649 -0.00329 -0.01635 0.00000 -0.01636 1.96013 A5 1.97668 -0.00331 -0.01640 0.00000 -0.01641 1.96026 A6 1.97555 -0.00276 -0.01724 0.00000 -0.01720 1.95835 A7 1.97553 -0.00275 -0.01723 0.00000 -0.01720 1.95833 A8 1.62686 0.00501 0.06284 0.00000 0.06295 1.68981 A9 1.91900 0.00619 0.00851 0.00000 0.00802 1.92702 A10 1.97653 -0.00330 -0.01636 0.00000 -0.01637 1.96015 A11 1.97658 -0.00330 -0.01635 0.00000 -0.01637 1.96022 A12 1.97582 -0.00279 -0.01734 0.00000 -0.01730 1.95851 A13 1.97546 -0.00275 -0.01724 0.00000 -0.01720 1.95827 A14 1.62685 0.00502 0.06284 0.00000 0.06295 1.68980 D1 -2.04244 0.00208 -0.00919 0.00000 -0.00892 -2.05135 D2 2.04120 -0.00132 0.00793 0.00000 0.00762 2.04882 D3 0.00016 -0.00001 -0.00002 0.00000 -0.00002 0.00014 D4 -2.04266 0.00208 -0.00920 0.00000 -0.00892 -2.05158 D5 2.04088 -0.00131 0.00796 0.00000 0.00764 2.04852 D6 -0.00016 0.00001 0.00002 0.00000 0.00002 -0.00014 D7 2.04229 -0.00207 0.00924 0.00000 0.00897 2.05125 D8 -2.04122 0.00132 -0.00792 0.00000 -0.00761 -2.04883 D9 -0.00016 0.00001 0.00002 0.00000 0.00002 -0.00014 D10 2.04261 -0.00208 0.00920 0.00000 0.00892 2.05153 D11 -2.04118 0.00134 -0.00785 0.00000 -0.00754 -2.04872 D12 0.00016 -0.00001 -0.00002 0.00000 -0.00002 0.00014 Item Value Threshold Converged? Maximum Force 0.370200 0.000450 NO RMS Force 0.132354 0.000300 NO Maximum Displacement 0.313143 0.001800 NO RMS Displacement 0.180646 0.001200 NO Predicted change in Energy=-2.853064D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.691452 1.248498 -1.758143 2 35 0 7.347862 4.905936 1.987865 3 17 0 3.801714 1.358771 1.806547 4 17 0 7.238421 4.795631 -1.576909 5 17 0 4.508953 4.088027 0.114462 6 17 0 6.530831 2.066443 0.114784 7 13 0 6.417044 3.974455 0.110881 8 13 0 4.622717 2.180025 0.118622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.385824 0.000000 3 Cl 3.568098 5.019006 0.000000 4 Cl 5.019560 3.568159 5.922055 0.000000 5 Cl 3.498268 3.498287 3.288188 3.288074 0.000000 6 Cl 3.498423 3.498384 3.287999 3.288005 2.859160 7 Al 4.284033 2.292847 4.069033 2.048811 1.911471 8 Al 2.292868 4.283815 2.048803 4.069168 1.911395 6 7 8 6 Cl 0.000000 7 Al 1.911406 0.000000 8 Al 1.911496 2.537646 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 35 0 3.119934 0.679006 -0.000102 2 35 0 -3.119770 -0.679242 -0.000131 3 17 0 1.547872 -2.524109 0.000173 4 17 0 -1.548185 2.524174 0.000196 5 17 0 0.000025 0.000224 -1.429543 6 17 0 0.000002 0.000119 1.429617 7 13 0 -1.160854 0.512309 0.000090 8 13 0 1.160787 -0.512205 -0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7489282 0.2631876 0.2188581 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 917.9137695991 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4418. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.83D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000004 0.000002 0.005820 Ang= 0.67 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.24625755 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0086 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4418. 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 35 0.000507477 0.000505737 -0.005422877 2 35 -0.000504117 -0.000505477 0.005424698 3 17 -0.007942330 -0.007937729 0.022450371 4 17 0.007944123 0.007942527 -0.022445696 5 17 -0.147540500 0.147564877 -0.000037256 6 17 0.147522011 -0.147557723 0.000006276 7 13 0.140953739 0.141012920 0.015417492 8 13 -0.140940404 -0.141025132 -0.015393009 ------------------------------------------------------------------- Cartesian Forces: Max 0.147564877 RMS 0.083760351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147724375 RMS 0.051354218 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99998. Iteration 1 RMS(Cart)= 0.09605895 RMS(Int)= 0.07538506 Iteration 2 RMS(Cart)= 0.08422642 RMS(Int)= 0.00023863 Iteration 3 RMS(Cart)= 0.00009277 RMS(Int)= 0.00023189 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33289 0.00402 0.38242 0.00000 0.38242 4.71531 R2 4.33285 0.00402 0.38240 0.00000 0.38240 4.71525 R3 3.87168 0.02487 0.28846 0.00000 0.28846 4.16014 R4 3.87169 0.02487 0.28847 0.00000 0.28847 4.16016 R5 3.61216 0.14768 0.36781 0.00000 0.36781 3.97997 R6 3.61201 0.14772 0.36777 0.00000 0.36777 3.97979 R7 3.61203 0.14772 0.36778 0.00000 0.36778 3.97982 R8 3.61220 0.14766 0.36782 0.00000 0.36782 3.98002 A1 1.45180 0.01410 -0.06295 0.00000 -0.06308 1.38872 A2 1.45178 0.01411 -0.06295 0.00000 -0.06308 1.38870 A3 1.92708 0.00668 0.00797 0.00000 0.00736 1.93444 A4 1.96013 0.00098 -0.01636 0.00000 -0.01638 1.94376 A5 1.96026 0.00097 -0.01641 0.00000 -0.01643 1.94383 A6 1.95835 0.00160 -0.01720 0.00000 -0.01716 1.94119 A7 1.95833 0.00160 -0.01719 0.00000 -0.01715 1.94119 A8 1.68981 -0.01410 0.06295 0.00000 0.06308 1.75289 A9 1.92702 0.00668 0.00802 0.00000 0.00741 1.93443 A10 1.96015 0.00098 -0.01637 0.00000 -0.01639 1.94376 A11 1.96022 0.00097 -0.01637 0.00000 -0.01639 1.94383 A12 1.95851 0.00159 -0.01730 0.00000 -0.01726 1.94126 A13 1.95827 0.00160 -0.01719 0.00000 -0.01714 1.94113 A14 1.68980 -0.01410 0.06295 0.00000 0.06308 1.75288 D1 -2.05135 0.00596 -0.00892 0.00000 -0.00859 -2.05994 D2 2.04882 -0.00499 0.00762 0.00000 0.00724 2.05606 D3 0.00014 0.00000 -0.00002 0.00000 -0.00002 0.00011 D4 -2.05158 0.00596 -0.00892 0.00000 -0.00859 -2.06017 D5 2.04852 -0.00499 0.00764 0.00000 0.00726 2.05579 D6 -0.00014 0.00000 0.00002 0.00000 0.00002 -0.00011 D7 2.05125 -0.00596 0.00897 0.00000 0.00863 2.05989 D8 -2.04883 0.00499 -0.00761 0.00000 -0.00723 -2.05606 D9 -0.00014 0.00000 0.00002 0.00000 0.00002 -0.00011 D10 2.05153 -0.00596 0.00892 0.00000 0.00859 2.06012 D11 -2.04872 0.00500 -0.00754 0.00000 -0.00717 -2.05588 D12 0.00014 0.00000 -0.00002 0.00000 -0.00002 0.00011 Item Value Threshold Converged? Maximum Force 0.147724 0.000450 NO RMS Force 0.051354 0.000300 NO Maximum Displacement 0.313414 0.001800 NO RMS Displacement 0.176554 0.001200 NO Predicted change in Energy=-2.351736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.555831 1.112796 -1.923994 2 35 0 7.483499 5.041546 2.153702 3 17 0 3.692223 1.249393 1.941601 4 17 0 7.347888 4.905163 -1.711921 5 17 0 4.375376 4.221527 0.114448 6 17 0 6.664414 1.932911 0.114796 7 13 0 6.472767 4.030192 0.108802 8 13 0 4.566997 2.124259 0.120677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.891245 0.000000 3 Cl 3.870412 5.366487 0.000000 4 Cl 5.367189 3.870405 6.330621 0.000000 5 Cl 3.806719 3.806759 3.555104 3.555110 0.000000 6 Cl 3.806907 3.806790 3.555044 3.555041 3.236890 7 Al 4.599128 2.495202 4.338597 2.201464 2.106107 8 Al 2.495235 4.598884 2.201451 4.338801 2.106013 6 7 8 6 Cl 0.000000 7 Al 2.106028 0.000000 8 Al 2.106135 2.695307 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 35 0 3.373027 0.703935 -0.000070 2 35 0 -3.372822 -0.704181 -0.000102 3 17 0 1.595015 -2.733907 0.000114 4 17 0 -1.595438 2.733979 0.000114 5 17 0 0.000067 0.000194 -1.618403 6 17 0 -0.000027 0.000146 1.618488 7 13 0 -1.223974 0.564081 0.000067 8 13 0 1.223924 -0.563958 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6312453 0.2257779 0.1890955 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 844.4058683360 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4264. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.76D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000005 0.000002 0.006309 Ang= 0.72 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35528019 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4264. 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 35 0.016215746 0.016218158 0.026663038 2 35 -0.016207475 -0.016216593 -0.026664837 3 17 0.012723684 0.012726767 -0.020062285 4 17 -0.012729674 -0.012727413 0.020060683 5 17 -0.034575752 0.034592701 -0.000008490 6 17 0.034566036 -0.034587131 0.000000507 7 13 0.083054788 0.083088307 0.005695060 8 13 -0.083047354 -0.083094796 -0.005683677 ------------------------------------------------------------------- Cartesian Forces: Max 0.083094796 RMS 0.038932484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043299180 RMS 0.020399658 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.14429 0.18309 0.18745 0.19140 Eigenvalues --- 0.19450 0.19766 0.19766 0.19780 0.19780 Eigenvalues --- 0.25179 0.30459 0.44136 0.87115 1.07880 Eigenvalues --- 2.33141 2.63246 2.84104 RFO step: Lambda=-2.33789863D-02 EMin= 1.01187045D-01 Quartic linear search produced a step of 0.11269. Iteration 1 RMS(Cart)= 0.05528303 RMS(Int)= 0.00144757 Iteration 2 RMS(Cart)= 0.00158730 RMS(Int)= 0.00042506 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00042506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71531 -0.03500 0.04310 -0.08913 -0.04604 4.66927 R2 4.71525 -0.03499 0.04309 -0.08913 -0.04603 4.66922 R3 4.16014 -0.02671 0.03251 -0.01723 0.01527 4.17541 R4 4.16016 -0.02671 0.03251 -0.01724 0.01527 4.17544 R5 3.97997 0.04328 0.04145 0.03335 0.07479 4.05476 R6 3.97979 0.04330 0.04145 0.03335 0.07479 4.05458 R7 3.97982 0.04329 0.04145 0.03335 0.07479 4.05461 R8 3.98002 0.04327 0.04145 0.03334 0.07479 4.05481 A1 1.38872 0.02332 -0.00711 0.08904 0.08233 1.47105 A2 1.38870 0.02332 -0.00711 0.08904 0.08233 1.47103 A3 1.93444 0.00706 0.00083 0.04227 0.04250 1.97694 A4 1.94376 0.00330 -0.00185 0.00798 0.00531 1.94907 A5 1.94383 0.00330 -0.00185 0.00797 0.00530 1.94913 A6 1.94119 0.00363 -0.00193 0.00981 0.00719 1.94838 A7 1.94119 0.00363 -0.00193 0.00982 0.00720 1.94839 A8 1.75289 -0.02332 0.00711 -0.08904 -0.08233 1.67056 A9 1.93443 0.00706 0.00083 0.04227 0.04251 1.97694 A10 1.94376 0.00330 -0.00185 0.00799 0.00532 1.94909 A11 1.94383 0.00330 -0.00185 0.00796 0.00530 1.94913 A12 1.94126 0.00362 -0.00194 0.00980 0.00717 1.94843 A13 1.94113 0.00363 -0.00193 0.00982 0.00720 1.94833 A14 1.75288 -0.02332 0.00711 -0.08904 -0.08233 1.67055 D1 -2.05994 0.00745 -0.00097 0.03569 0.03450 -2.02544 D2 2.05606 -0.00683 0.00082 -0.03240 -0.03145 2.02461 D3 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D4 -2.06017 0.00745 -0.00097 0.03571 0.03451 -2.02566 D5 2.05579 -0.00683 0.00082 -0.03239 -0.03144 2.02435 D6 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D7 2.05989 -0.00745 0.00097 -0.03569 -0.03449 2.02540 D8 -2.05606 0.00684 -0.00082 0.03241 0.03146 -2.02460 D9 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D10 2.06012 -0.00745 0.00097 -0.03569 -0.03450 2.02562 D11 -2.05588 0.00683 -0.00081 0.03240 0.03146 -2.02443 D12 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 Item Value Threshold Converged? Maximum Force 0.043299 0.000450 NO RMS Force 0.020400 0.000300 NO Maximum Displacement 0.122971 0.001800 NO RMS Displacement 0.056066 0.001200 NO Predicted change in Energy=-1.325976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.533848 1.090768 -1.935704 2 35 0 7.505537 5.063550 2.165390 3 17 0 3.649306 1.206521 1.972529 4 17 0 7.390756 4.948070 -1.742853 5 17 0 4.394807 4.202091 0.114467 6 17 0 6.644980 1.952340 0.114796 7 13 0 6.537824 4.095260 0.108448 8 13 0 4.501936 2.059186 0.121037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.955306 0.000000 3 Cl 3.911651 5.457507 0.000000 4 Cl 5.458178 3.911633 6.465424 0.000000 5 Cl 3.824236 3.824270 3.602999 3.603031 0.000000 6 Cl 3.824395 3.824281 3.602982 3.602977 3.181927 7 Al 4.714806 2.470843 4.490340 2.209546 2.145687 8 Al 2.470873 4.714573 2.209533 4.490548 2.145591 6 7 8 6 Cl 0.000000 7 Al 2.145607 0.000000 8 Al 2.145715 2.879340 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 35 0 3.396764 0.746043 -0.000051 2 35 0 -3.396564 -0.746263 -0.000079 3 17 0 1.673604 -2.765614 0.000085 4 17 0 -1.674016 2.765673 0.000071 5 17 0 0.000064 0.000168 -1.590926 6 17 0 -0.000028 0.000145 1.591001 7 13 0 -1.315307 0.585439 0.000058 8 13 0 1.315261 -0.585333 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6181941 0.2208677 0.1836664 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 832.7962447731 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.76D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000002 0.000000 -0.006068 Ang= 0.70 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37602820 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4240. 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 35 0.014581588 0.014584571 0.026444786 2 35 -0.014574381 -0.014582420 -0.026445504 3 17 0.012874474 0.012875902 -0.022991449 4 17 -0.012879972 -0.012878122 0.022989770 5 17 -0.026753563 0.026768784 -0.000006128 6 17 0.026745541 -0.026764112 0.000000666 7 13 0.062421600 0.062448035 0.003106702 8 13 -0.062415288 -0.062452638 -0.003098844 ------------------------------------------------------------------- Cartesian Forces: Max 0.062452638 RMS 0.030581129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033442776 RMS 0.015589141 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.07D-02 DEPred=-1.33D-02 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 8.4853D-01 7.7562D-01 Trust test= 1.56D+00 RLast= 2.59D-01 DXMaxT set to 7.76D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.12061 0.15035 0.19000 0.19075 Eigenvalues --- 0.19075 0.19079 0.19079 0.19682 0.19775 Eigenvalues --- 0.24493 0.30459 0.32684 0.87115 0.88420 Eigenvalues --- 2.41443 2.60632 2.84104 RFO step: Lambda=-1.44220079D-02 EMin= 1.01187043D-01 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09256190 RMS(Int)= 0.01240216 Iteration 2 RMS(Cart)= 0.01174106 RMS(Int)= 0.00300505 Iteration 3 RMS(Cart)= 0.00002559 RMS(Int)= 0.00300501 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00300501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.66927 -0.03344 -0.09207 -0.14302 -0.23510 4.43418 R2 4.66922 -0.03344 -0.09206 -0.14300 -0.23507 4.43415 R3 4.17541 -0.02920 0.03055 -0.05143 -0.02088 4.15453 R4 4.17544 -0.02920 0.03055 -0.05143 -0.02088 4.15455 R5 4.05476 0.03062 0.14959 0.00635 0.15594 4.21070 R6 4.05458 0.03064 0.14959 0.00635 0.15594 4.21052 R7 4.05461 0.03063 0.14959 0.00635 0.15594 4.21055 R8 4.05481 0.03061 0.14959 0.00635 0.15594 4.21075 A1 1.47105 0.00977 0.16465 -0.01454 0.15288 1.62393 A2 1.47103 0.00977 0.16465 -0.01454 0.15288 1.62391 A3 1.97694 0.00529 0.08501 0.03169 0.11361 2.09055 A4 1.94907 0.00050 0.01063 -0.01213 -0.00692 1.94215 A5 1.94913 0.00050 0.01060 -0.01214 -0.00695 1.94218 A6 1.94838 0.00060 0.01438 -0.01335 -0.00380 1.94458 A7 1.94839 0.00060 0.01441 -0.01335 -0.00377 1.94462 A8 1.67056 -0.00977 -0.16465 0.01454 -0.15288 1.51768 A9 1.97694 0.00529 0.08503 0.03169 0.11363 2.09057 A10 1.94909 0.00050 0.01064 -0.01213 -0.00690 1.94219 A11 1.94913 0.00050 0.01060 -0.01215 -0.00696 1.94217 A12 1.94843 0.00060 0.01434 -0.01335 -0.00384 1.94459 A13 1.94833 0.00060 0.01441 -0.01334 -0.00377 1.94456 A14 1.67055 -0.00977 -0.16465 0.01454 -0.15288 1.51767 D1 -2.02544 0.00409 0.06899 0.01014 0.07648 -1.94897 D2 2.02461 -0.00394 -0.06290 -0.01187 -0.07261 1.95200 D3 0.00010 0.00000 -0.00002 0.00000 -0.00002 0.00008 D4 -2.02566 0.00409 0.06903 0.01016 0.07653 -1.94912 D5 2.02435 -0.00394 -0.06288 -0.01186 -0.07258 1.95177 D6 -0.00010 0.00000 0.00002 0.00000 0.00002 -0.00008 D7 2.02540 -0.00409 -0.06898 -0.01014 -0.07646 1.94894 D8 -2.02460 0.00394 0.06292 0.01188 0.07264 -1.95196 D9 -0.00010 0.00000 0.00002 0.00000 0.00002 -0.00008 D10 2.02562 -0.00409 -0.06900 -0.01014 -0.07648 1.94914 D11 -2.02443 0.00394 0.06292 0.01186 0.07263 -1.95180 D12 0.00010 0.00000 -0.00002 0.00000 -0.00002 0.00008 Item Value Threshold Converged? Maximum Force 0.033443 0.000450 NO RMS Force 0.015589 0.000300 NO Maximum Displacement 0.236786 0.001800 NO RMS Displacement 0.095279 0.001200 NO Predicted change in Energy=-1.999412D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.545271 1.102087 -1.913795 2 35 0 7.494268 5.052181 2.143433 3 17 0 3.596040 1.153363 2.017931 4 17 0 7.443892 5.001296 -1.788275 5 17 0 4.435682 4.161212 0.114514 6 17 0 6.604093 1.993209 0.114803 7 13 0 6.663097 4.220552 0.112823 8 13 0 4.376652 1.933884 0.116678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.903544 0.000000 3 Cl 3.932388 5.514773 0.000000 4 Cl 5.515327 3.932361 6.640766 0.000000 5 Cl 3.776918 3.776941 3.657205 3.657277 0.000000 6 Cl 3.776996 3.776912 3.657270 3.657261 3.066307 7 Al 4.853127 2.346451 4.737503 2.198494 2.228206 8 Al 2.346465 4.852942 2.198484 4.737703 2.228111 6 7 8 6 Cl 0.000000 7 Al 2.228125 0.000000 8 Al 2.228232 3.233682 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 35 0 3.350379 0.830734 0.000000 2 35 0 -3.350212 -0.830893 -0.000018 3 17 0 1.806412 -2.785873 0.000010 4 17 0 -1.806766 2.785906 -0.000025 5 17 0 0.000054 0.000109 -1.533133 6 17 0 -0.000021 0.000133 1.533175 7 13 0 -1.497692 0.609246 0.000038 8 13 0 1.497663 -0.609177 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6051245 0.2210438 0.1809637 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 819.7310092970 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4198. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.00D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.000003 0.000000 -0.014161 Ang= 1.62 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40349532 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 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 35 0.005733484 0.005735692 0.014384570 2 35 -0.005730459 -0.005733482 -0.014382800 3 17 0.010209294 0.010207678 -0.023820475 4 17 -0.010212753 -0.010212139 0.023819479 5 17 -0.018438820 0.018448628 -0.000003459 6 17 0.018433831 -0.018445466 0.000001062 7 13 0.023931646 0.023943798 -0.008482205 8 13 -0.023926224 -0.023944709 0.008483828 ------------------------------------------------------------------- Cartesian Forces: Max 0.023944709 RMS 0.015670047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027853294 RMS 0.009808367 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.75D-02 DEPred=-2.00D-02 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 1.3044D+00 1.8315D+00 Trust test= 1.37D+00 RLast= 6.11D-01 DXMaxT set to 1.30D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09020 0.10119 0.16368 0.17709 0.17709 Eigenvalues --- 0.17718 0.17718 0.19721 0.20299 0.20503 Eigenvalues --- 0.24633 0.30459 0.32666 0.84033 0.87115 Eigenvalues --- 2.54406 2.55223 2.84104 RFO step: Lambda=-6.41602205D-03 EMin= 9.01989521D-02 Quartic linear search produced a step of 0.29802. Iteration 1 RMS(Cart)= 0.02926168 RMS(Int)= 0.00082405 Iteration 2 RMS(Cart)= 0.00068069 RMS(Int)= 0.00072342 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00072342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43418 -0.01651 -0.07006 -0.06108 -0.13114 4.30304 R2 4.43415 -0.01651 -0.07005 -0.06106 -0.13112 4.30303 R3 4.15453 -0.02785 -0.00622 -0.03394 -0.04017 4.11437 R4 4.15455 -0.02785 -0.00622 -0.03395 -0.04017 4.11438 R5 4.21070 0.01307 0.04647 0.01452 0.06099 4.27169 R6 4.21052 0.01308 0.04647 0.01452 0.06099 4.27151 R7 4.21055 0.01308 0.04647 0.01452 0.06099 4.27154 R8 4.21075 0.01306 0.04647 0.01452 0.06099 4.27174 A1 1.62393 -0.01035 0.04556 -0.03549 0.01075 1.63468 A2 1.62391 -0.01035 0.04556 -0.03549 0.01075 1.63466 A3 2.09055 0.00051 0.03386 0.00306 0.03642 2.12697 A4 1.94215 -0.00162 -0.00206 -0.00440 -0.00766 1.93449 A5 1.94218 -0.00162 -0.00207 -0.00440 -0.00767 1.93451 A6 1.94458 -0.00256 -0.00113 -0.01082 -0.01312 1.93145 A7 1.94462 -0.00256 -0.00112 -0.01081 -0.01311 1.93150 A8 1.51768 0.01035 -0.04556 0.03549 -0.01075 1.50693 A9 2.09057 0.00051 0.03386 0.00306 0.03643 2.12699 A10 1.94219 -0.00162 -0.00206 -0.00439 -0.00766 1.93453 A11 1.94217 -0.00162 -0.00207 -0.00441 -0.00769 1.93449 A12 1.94459 -0.00256 -0.00114 -0.01081 -0.01313 1.93146 A13 1.94456 -0.00256 -0.00112 -0.01081 -0.01311 1.93145 A14 1.51767 0.01035 -0.04556 0.03549 -0.01075 1.50692 D1 -1.94897 -0.00222 0.02279 -0.00896 0.01310 -1.93586 D2 1.95200 0.00113 -0.02164 0.00149 -0.01944 1.93256 D3 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D4 -1.94912 -0.00222 0.02281 -0.00894 0.01314 -1.93598 D5 1.95177 0.00113 -0.02163 0.00150 -0.01942 1.93235 D6 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D7 1.94894 0.00222 -0.02279 0.00896 -0.01310 1.93584 D8 -1.95196 -0.00113 0.02165 -0.00149 0.01945 -1.93251 D9 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D10 1.94914 0.00222 -0.02279 0.00895 -0.01311 1.93603 D11 -1.95180 -0.00113 0.02164 -0.00150 0.01944 -1.93236 D12 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 Item Value Threshold Converged? Maximum Force 0.027853 0.000450 NO RMS Force 0.009808 0.000300 NO Maximum Displacement 0.059724 0.001800 NO RMS Displacement 0.029167 0.001200 NO Predicted change in Energy=-4.617053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.573672 1.130453 -1.882204 2 35 0 7.465934 5.023806 2.111829 3 17 0 3.604796 1.162151 2.011169 4 17 0 7.435082 4.992516 -1.781529 5 17 0 4.426228 4.170667 0.114531 6 17 0 6.613541 1.983756 0.114809 7 13 0 6.685543 4.243002 0.120254 8 13 0 4.354200 1.911434 0.109251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.801485 0.000000 3 Cl 3.893626 5.461767 0.000000 4 Cl 5.462248 3.893606 6.612665 0.000000 5 Cl 3.735867 3.735888 3.650090 3.650161 0.000000 6 Cl 3.735906 3.735849 3.650173 3.650159 3.093044 7 Al 4.835447 2.277067 4.749548 2.177236 2.260480 8 Al 2.277070 4.835294 2.177229 4.749731 2.260387 6 7 8 6 Cl 0.000000 7 Al 2.260400 0.000000 8 Al 2.260505 3.297194 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 35 0 3.294119 0.845095 0.000019 2 35 0 -3.293976 -0.845232 0.000005 3 17 0 1.821425 -2.759277 -0.000015 4 17 0 -1.821735 2.759303 -0.000057 5 17 0 0.000046 0.000087 -1.546510 6 17 0 -0.000014 0.000127 1.546534 7 13 0 -1.535163 0.601008 0.000033 8 13 0 1.535143 -0.600952 -0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6081888 0.2255967 0.1846740 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 819.7599987554 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.27D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000001 0.000000 -0.004194 Ang= 0.48 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40990845 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4206. 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 35 -0.000198212 -0.000198124 0.001606030 2 35 0.000198736 0.000198856 -0.001604848 3 17 0.007842715 0.007840707 -0.020157954 4 17 -0.007844991 -0.007844900 0.020157456 5 17 -0.012747258 0.012755075 -0.000002286 6 17 0.012743224 -0.012752318 0.000000863 7 13 0.010048940 0.010055556 -0.017310241 8 13 -0.010043154 -0.010054853 0.017310979 ------------------------------------------------------------------- Cartesian Forces: Max 0.020157954 RMS 0.010641155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023010541 RMS 0.007209398 Search for a local minimum. Step number 8 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 7 8 DE= -6.41D-03 DEPred=-4.62D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 2.1938D+00 7.2705D-01 Trust test= 1.39D+00 RLast= 2.42D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09522 0.10119 0.16582 0.17581 0.17581 Eigenvalues --- 0.17591 0.17591 0.19696 0.20459 0.20612 Eigenvalues --- 0.22985 0.25889 0.30459 0.68697 0.87115 Eigenvalues --- 2.55403 2.56058 2.84104 RFO step: Lambda=-3.57468309D-03 EMin= 9.52225720D-02 Quartic linear search produced a step of 0.49724. Iteration 1 RMS(Cart)= 0.03386338 RMS(Int)= 0.00030502 Iteration 2 RMS(Cart)= 0.00045598 RMS(Int)= 0.00006529 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30304 -0.00127 -0.06521 0.01128 -0.05392 4.24911 R2 4.30303 -0.00127 -0.06520 0.01129 -0.05391 4.24912 R3 4.11437 -0.02301 -0.01997 -0.02825 -0.04822 4.06614 R4 4.11438 -0.02301 -0.01997 -0.02825 -0.04823 4.06615 R5 4.27169 0.00741 0.03033 0.00643 0.03675 4.30844 R6 4.27151 0.00742 0.03033 0.00643 0.03676 4.30827 R7 4.27154 0.00741 0.03033 0.00643 0.03676 4.30829 R8 4.27174 0.00740 0.03032 0.00643 0.03675 4.30849 A1 1.63468 -0.01025 0.00535 -0.04308 -0.03771 1.59696 A2 1.63466 -0.01025 0.00535 -0.04308 -0.03771 1.59695 A3 2.12697 -0.00101 0.01811 -0.01195 0.00609 2.13306 A4 1.93449 -0.00088 -0.00381 0.00082 -0.00313 1.93135 A5 1.93451 -0.00088 -0.00381 0.00082 -0.00313 1.93138 A6 1.93145 -0.00208 -0.00653 -0.00799 -0.01448 1.91697 A7 1.93150 -0.00208 -0.00652 -0.00799 -0.01448 1.91703 A8 1.50693 0.01025 -0.00535 0.04308 0.03771 1.54464 A9 2.12699 -0.00101 0.01811 -0.01195 0.00608 2.13308 A10 1.93453 -0.00088 -0.00381 0.00082 -0.00313 1.93140 A11 1.93449 -0.00088 -0.00382 0.00082 -0.00315 1.93134 A12 1.93146 -0.00208 -0.00653 -0.00798 -0.01447 1.91699 A13 1.93145 -0.00208 -0.00652 -0.00799 -0.01447 1.91698 A14 1.50692 0.01025 -0.00535 0.04308 0.03771 1.54463 D1 -1.93586 -0.00292 0.00652 -0.01745 -0.01100 -1.94686 D2 1.93256 0.00150 -0.00967 0.00717 -0.00258 1.92998 D3 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00007 D4 -1.93598 -0.00292 0.00653 -0.01744 -0.01098 -1.94696 D5 1.93235 0.00150 -0.00966 0.00718 -0.00256 1.92979 D6 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00007 D7 1.93584 0.00292 -0.00651 0.01744 0.01100 1.94684 D8 -1.93251 -0.00150 0.00967 -0.00717 0.00258 -1.92992 D9 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00007 D10 1.93603 0.00292 -0.00652 0.01744 0.01099 1.94702 D11 -1.93236 -0.00150 0.00966 -0.00718 0.00256 -1.92980 D12 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00007 Item Value Threshold Converged? Maximum Force 0.023011 0.000450 NO RMS Force 0.007209 0.000300 NO Maximum Displacement 0.059313 0.001800 NO RMS Displacement 0.034205 0.001200 NO Predicted change in Energy=-2.710597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.593258 1.150028 -1.863769 2 35 0 7.446379 5.004240 2.093391 3 17 0 3.633841 1.191199 1.988642 4 17 0 7.406011 4.963449 -1.759016 5 17 0 4.394844 4.202055 0.114536 6 17 0 6.644922 1.952375 0.114817 7 13 0 6.674539 4.231997 0.127729 8 13 0 4.365202 1.922444 0.101780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.735028 0.000000 3 Cl 3.852844 5.393116 0.000000 4 Cl 5.393537 3.852834 6.519515 0.000000 5 Cl 3.724393 3.724411 3.627209 3.627264 0.000000 6 Cl 3.724408 3.724375 3.627288 3.627268 3.181810 7 Al 4.791543 2.248539 4.685647 2.151715 2.279930 8 Al 2.248534 4.791412 2.151710 4.685807 2.279839 6 7 8 6 Cl 0.000000 7 Al 2.279851 0.000000 8 Al 2.279953 3.266151 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 35 0 3.264590 0.826378 0.000025 2 35 0 -3.264467 -0.826505 0.000013 3 17 0 1.781689 -2.729662 -0.000017 4 17 0 -1.781959 2.729687 -0.000064 5 17 0 0.000039 0.000076 -1.590898 6 17 0 -0.000008 0.000122 1.590911 7 13 0 -1.521306 0.593817 0.000032 8 13 0 1.521289 -0.593767 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6133474 0.2289870 0.1887879 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 821.8072614690 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.86D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001775 Ang= 0.20 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41357269 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. 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 35 -0.002795809 -0.002796898 -0.005348973 2 35 0.002794953 0.002796438 0.005348705 3 17 0.005435118 0.005433609 -0.014558095 4 17 -0.005436480 -0.005436579 0.014557949 5 17 -0.005600904 0.005607833 -0.000001018 6 17 0.005597320 -0.005605366 0.000000503 7 13 0.003895010 0.003899030 -0.019063943 8 13 -0.003889208 -0.003898067 0.019064873 ------------------------------------------------------------------- Cartesian Forces: Max 0.019064873 RMS 0.008020041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016462908 RMS 0.004740987 Search for a local minimum. Step number 9 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 7 8 9 DE= -3.66D-03 DEPred=-2.71D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.1938D+00 4.5517D-01 Trust test= 1.35D+00 RLast= 1.52D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.11558 0.14884 0.17764 0.17855 Eigenvalues --- 0.17855 0.17904 0.17904 0.20239 0.20500 Eigenvalues --- 0.21145 0.25049 0.30459 0.59096 0.87115 Eigenvalues --- 2.54652 2.57686 2.84104 RFO step: Lambda=-1.22803618D-03 EMin= 1.01187027D-01 Quartic linear search produced a step of 0.68762. Iteration 1 RMS(Cart)= 0.03006444 RMS(Int)= 0.00030134 Iteration 2 RMS(Cart)= 0.00035798 RMS(Int)= 0.00013664 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24911 0.00660 -0.03708 0.03229 -0.00479 4.24432 R2 4.24912 0.00660 -0.03707 0.03228 -0.00479 4.24434 R3 4.06614 -0.01646 -0.03316 -0.01706 -0.05022 4.01592 R4 4.06615 -0.01646 -0.03316 -0.01706 -0.05023 4.01593 R5 4.30844 0.00340 0.02527 -0.00204 0.02323 4.33168 R6 4.30827 0.00341 0.02528 -0.00204 0.02324 4.33151 R7 4.30829 0.00341 0.02527 -0.00204 0.02324 4.33153 R8 4.30849 0.00340 0.02527 -0.00204 0.02323 4.33172 A1 1.59696 -0.00423 -0.02593 -0.01133 -0.03725 1.55971 A2 1.59695 -0.00423 -0.02593 -0.01133 -0.03725 1.55970 A3 2.13306 -0.00106 0.00419 -0.00786 -0.00382 2.12924 A4 1.93135 -0.00003 -0.00216 0.00252 0.00010 1.93145 A5 1.93138 -0.00003 -0.00215 0.00252 0.00011 1.93148 A6 1.91697 -0.00079 -0.00996 -0.00135 -0.01116 1.90582 A7 1.91703 -0.00079 -0.00995 -0.00135 -0.01116 1.90587 A8 1.54464 0.00423 0.02593 0.01133 0.03725 1.58189 A9 2.13308 -0.00106 0.00418 -0.00786 -0.00382 2.12925 A10 1.93140 -0.00003 -0.00215 0.00251 0.00010 1.93150 A11 1.93134 -0.00003 -0.00216 0.00252 0.00010 1.93144 A12 1.91699 -0.00078 -0.00995 -0.00134 -0.01114 1.90585 A13 1.91698 -0.00079 -0.00995 -0.00135 -0.01115 1.90583 A14 1.54463 0.00423 0.02593 0.01133 0.03725 1.58188 D1 -1.94686 -0.00164 -0.00756 -0.00749 -0.01517 -1.96203 D2 1.92998 0.00066 -0.00177 0.00266 0.00068 1.93065 D3 0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 D4 -1.94696 -0.00164 -0.00755 -0.00749 -0.01515 -1.96212 D5 1.92979 0.00067 -0.00176 0.00267 0.00069 1.93048 D6 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D7 1.94684 0.00164 0.00756 0.00748 0.01516 1.96201 D8 -1.92992 -0.00067 0.00177 -0.00267 -0.00068 -1.93060 D9 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D10 1.94702 0.00164 0.00756 0.00748 0.01516 1.96218 D11 -1.92980 -0.00067 0.00176 -0.00267 -0.00070 -1.93050 D12 0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 Item Value Threshold Converged? Maximum Force 0.016463 0.000450 NO RMS Force 0.004741 0.000300 NO Maximum Displacement 0.054587 0.001800 NO RMS Displacement 0.030283 0.001200 NO Predicted change in Energy=-1.334450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.598912 1.155683 -1.858568 2 35 0 7.440739 4.998604 2.088187 3 17 0 3.662706 1.220053 1.963834 4 17 0 7.377134 4.934563 -1.734222 5 17 0 4.367352 4.229551 0.114540 6 17 0 6.672412 1.924885 0.114826 7 13 0 6.659467 4.216925 0.132904 8 13 0 4.380273 1.937521 0.096609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.715992 0.000000 3 Cl 3.823477 5.344758 0.000000 4 Cl 5.345125 3.823475 6.424187 0.000000 5 Cl 3.732602 3.732618 3.601874 3.601909 0.000000 6 Cl 3.732608 3.732590 3.601938 3.601912 3.259569 7 Al 4.764888 2.246006 4.616722 2.125137 2.292224 8 Al 2.245999 4.764773 2.125134 4.616857 2.292136 6 7 8 6 Cl 0.000000 7 Al 2.292147 0.000000 8 Al 2.292246 3.223619 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 35 0 3.261633 0.798835 0.000022 2 35 0 -3.261528 -0.798954 0.000012 3 17 0 1.731729 -2.705215 -0.000009 4 17 0 -1.731960 2.705241 -0.000057 5 17 0 0.000032 0.000069 -1.629781 6 17 0 -0.000003 0.000116 1.629788 7 13 0 -1.498805 0.592932 0.000033 8 13 0 1.498787 -0.592887 -0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6190519 0.2300600 0.1913180 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.0464584245 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.43D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.003945 Ang= 0.45 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41530886 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. 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 35 -0.002823067 -0.002824105 -0.006363726 2 35 0.002821857 0.002823381 0.006362752 3 17 0.002880757 0.002879980 -0.008059603 4 17 -0.002881353 -0.002881482 0.008059640 5 17 -0.000483925 0.000490113 -0.000000061 6 17 0.000480564 -0.000488013 0.000000308 7 13 0.001428951 0.001432079 -0.014289979 8 13 -0.001423785 -0.001431954 0.014290670 ------------------------------------------------------------------- Cartesian Forces: Max 0.014290670 RMS 0.005375543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009028566 RMS 0.002890923 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -1.74D-03 DEPred=-1.33D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.1938D+00 3.5809D-01 Trust test= 1.30D+00 RLast= 1.19D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.11607 0.12750 0.17296 0.18133 Eigenvalues --- 0.18133 0.18225 0.18225 0.19986 0.20377 Eigenvalues --- 0.21261 0.24854 0.30459 0.50688 0.87115 Eigenvalues --- 2.52934 2.59641 2.84104 RFO step: Lambda=-4.99292095D-04 EMin= 1.01187021D-01 Quartic linear search produced a step of 0.42126. Iteration 1 RMS(Cart)= 0.01258533 RMS(Int)= 0.00006115 Iteration 2 RMS(Cart)= 0.00003687 RMS(Int)= 0.00005019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24432 0.00751 -0.00202 0.02200 0.01998 4.26430 R2 4.24434 0.00750 -0.00202 0.02199 0.01997 4.26431 R3 4.01592 -0.00903 -0.02116 -0.00866 -0.02982 3.98610 R4 4.01593 -0.00903 -0.02116 -0.00867 -0.02982 3.98610 R5 4.33168 0.00092 0.00979 -0.00208 0.00771 4.33938 R6 4.33151 0.00093 0.00979 -0.00208 0.00771 4.33922 R7 4.33153 0.00093 0.00979 -0.00208 0.00771 4.33924 R8 4.33172 0.00092 0.00979 -0.00208 0.00770 4.33942 A1 1.55971 0.00087 -0.01569 0.00323 -0.01244 1.54727 A2 1.55970 0.00087 -0.01569 0.00323 -0.01244 1.54726 A3 2.12924 -0.00062 -0.00161 -0.00316 -0.00481 2.12443 A4 1.93145 0.00042 0.00004 0.00147 0.00140 1.93286 A5 1.93148 0.00042 0.00004 0.00147 0.00141 1.93289 A6 1.90582 0.00031 -0.00470 0.00179 -0.00288 1.90294 A7 1.90587 0.00030 -0.00470 0.00178 -0.00289 1.90298 A8 1.58189 -0.00087 0.01569 -0.00323 0.01244 1.59433 A9 2.12925 -0.00062 -0.00161 -0.00316 -0.00482 2.12443 A10 1.93150 0.00042 0.00004 0.00147 0.00140 1.93290 A11 1.93144 0.00042 0.00004 0.00148 0.00141 1.93284 A12 1.90585 0.00031 -0.00469 0.00179 -0.00288 1.90297 A13 1.90583 0.00030 -0.00470 0.00178 -0.00288 1.90294 A14 1.58188 -0.00087 0.01569 -0.00323 0.01244 1.59433 D1 -1.96203 -0.00017 -0.00639 -0.00051 -0.00696 -1.96899 D2 1.93065 0.00004 0.00028 0.00094 0.00117 1.93182 D3 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D4 -1.96212 -0.00017 -0.00638 -0.00051 -0.00695 -1.96907 D5 1.93048 0.00004 0.00029 0.00094 0.00118 1.93166 D6 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D7 1.96201 0.00017 0.00639 0.00051 0.00695 1.96896 D8 -1.93060 -0.00004 -0.00029 -0.00095 -0.00118 -1.93178 D9 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D10 1.96218 0.00017 0.00638 0.00050 0.00695 1.96912 D11 -1.93050 -0.00004 -0.00029 -0.00095 -0.00119 -1.93169 D12 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Item Value Threshold Converged? Maximum Force 0.009029 0.000450 NO RMS Force 0.002891 0.000300 NO Maximum Displacement 0.025932 0.001800 NO RMS Displacement 0.012601 0.001200 NO Predicted change in Energy=-4.162781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.592806 1.149585 -1.862177 2 35 0 7.446844 5.004720 2.091793 3 17 0 3.674093 1.231427 1.950112 4 17 0 7.365746 4.923164 -1.720506 5 17 0 4.358221 4.238685 0.114542 6 17 0 6.681544 1.915755 0.114832 7 13 0 6.654287 4.211745 0.133432 8 13 0 4.385455 1.942704 0.096083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.734208 0.000000 3 Cl 3.814034 5.337740 0.000000 4 Cl 5.338076 3.814034 6.382058 0.000000 5 Cl 3.746440 3.746455 3.589004 3.589028 0.000000 6 Cl 3.746450 3.746434 3.589055 3.589026 3.285397 7 Al 4.767803 2.256576 4.589572 2.109355 2.296302 8 Al 2.256571 4.767694 2.109354 4.589692 2.296217 6 7 8 6 Cl 0.000000 7 Al 2.296227 0.000000 8 Al 2.296323 3.208978 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 35 0 3.274580 0.784057 0.000016 2 35 0 -3.274483 -0.784171 0.000006 3 17 0 1.709813 -2.694212 0.000000 4 17 0 -1.710023 2.694237 -0.000045 5 17 0 0.000030 0.000067 -1.642694 6 17 0 -0.000003 0.000110 1.642703 7 13 0 -1.489531 0.596437 0.000034 8 13 0 1.489511 -0.596394 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6225839 0.2290687 0.1913930 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.9711235914 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.30D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002380 Ang= -0.27 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41588049 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. 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 35 -0.001615970 -0.001616411 -0.004002996 2 35 0.001615123 0.001616029 0.004002246 3 17 0.001311893 0.001311554 -0.003955975 4 17 -0.001312116 -0.001312216 0.003956033 5 17 0.001137985 -0.001132192 0.000000307 6 17 -0.001141252 0.001134012 0.000000253 7 13 0.001121348 0.001124739 -0.008294185 8 13 -0.001117012 -0.001125515 0.008294318 ------------------------------------------------------------------- Cartesian Forces: Max 0.008294318 RMS 0.003085331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004610905 RMS 0.001790189 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -5.72D-04 DEPred=-4.16D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-02 DXNew= 2.1938D+00 1.8298D-01 Trust test= 1.37D+00 RLast= 6.10D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.10625 0.13644 0.16717 0.18228 Eigenvalues --- 0.18228 0.18338 0.18338 0.19890 0.20331 Eigenvalues --- 0.20563 0.24995 0.30459 0.34453 0.87115 Eigenvalues --- 2.52301 2.60264 2.84104 RFO step: Lambda=-2.31443141D-04 EMin= 1.01186984D-01 Quartic linear search produced a step of 0.57217. Iteration 1 RMS(Cart)= 0.00775996 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26430 0.00461 0.01143 0.01048 0.02191 4.28621 R2 4.26431 0.00461 0.01143 0.01048 0.02191 4.28622 R3 3.98610 -0.00436 -0.01706 -0.00248 -0.01954 3.96656 R4 3.98610 -0.00436 -0.01706 -0.00248 -0.01954 3.96656 R5 4.33938 0.00013 0.00441 -0.00216 0.00224 4.34163 R6 4.33922 0.00013 0.00441 -0.00216 0.00225 4.34147 R7 4.33924 0.00013 0.00441 -0.00216 0.00225 4.34149 R8 4.33942 0.00012 0.00441 -0.00217 0.00224 4.34166 A1 1.54727 0.00247 -0.00712 0.00977 0.00265 1.54992 A2 1.54726 0.00247 -0.00712 0.00977 0.00265 1.54991 A3 2.12443 -0.00028 -0.00276 -0.00035 -0.00311 2.12131 A4 1.93286 0.00041 0.00080 0.00047 0.00125 1.93411 A5 1.93289 0.00041 0.00080 0.00047 0.00125 1.93414 A6 1.90294 0.00069 -0.00165 0.00341 0.00176 1.90469 A7 1.90298 0.00069 -0.00165 0.00340 0.00175 1.90474 A8 1.59433 -0.00247 0.00712 -0.00977 -0.00265 1.59168 A9 2.12443 -0.00028 -0.00276 -0.00035 -0.00312 2.12132 A10 1.93290 0.00041 0.00080 0.00047 0.00125 1.93415 A11 1.93284 0.00041 0.00080 0.00047 0.00126 1.93410 A12 1.90297 0.00069 -0.00165 0.00340 0.00176 1.90473 A13 1.90294 0.00069 -0.00165 0.00340 0.00176 1.90470 A14 1.59433 -0.00247 0.00712 -0.00977 -0.00265 1.59167 D1 -1.96899 0.00052 -0.00398 0.00352 -0.00048 -1.96946 D2 1.93182 -0.00009 0.00067 0.00048 0.00114 1.93297 D3 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D4 -1.96907 0.00052 -0.00398 0.00351 -0.00047 -1.96954 D5 1.93166 -0.00009 0.00068 0.00048 0.00115 1.93281 D6 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D7 1.96896 -0.00052 0.00398 -0.00352 0.00047 1.96943 D8 -1.93178 0.00009 -0.00067 -0.00048 -0.00115 -1.93293 D9 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D10 1.96912 -0.00052 0.00397 -0.00352 0.00047 1.96959 D11 -1.93169 0.00009 -0.00068 -0.00048 -0.00115 -1.93284 D12 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Item Value Threshold Converged? Maximum Force 0.004611 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.018517 0.001800 NO RMS Displacement 0.007765 0.001200 NO Predicted change in Energy=-2.054953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.583014 1.139803 -1.867090 2 35 0 7.456631 5.014519 2.096701 3 17 0 3.674722 1.232043 1.942722 4 17 0 7.365120 4.922528 -1.713122 5 17 0 4.359127 4.237780 0.114544 6 17 0 6.680638 1.916661 0.114837 7 13 0 6.656432 4.213892 0.131182 8 13 0 4.383312 1.940558 0.098335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.762394 0.000000 3 Cl 3.812031 5.351043 0.000000 4 Cl 5.351359 3.812032 6.372120 0.000000 5 Cl 3.758548 3.758563 3.584006 3.584025 0.000000 6 Cl 3.758566 3.758546 3.584047 3.584018 3.282835 7 Al 4.784246 2.268168 4.589520 2.099014 2.297490 8 Al 2.268166 4.784140 2.099013 4.589630 2.297407 6 7 8 6 Cl 0.000000 7 Al 2.297416 0.000000 8 Al 2.297510 3.214997 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 35 0 3.290144 0.779527 0.000011 2 35 0 -3.290052 -0.779635 0.000000 3 17 0 1.708743 -2.689011 0.000008 4 17 0 -1.708939 2.689034 -0.000034 5 17 0 0.000029 0.000066 -1.641412 6 17 0 -0.000006 0.000103 1.641423 7 13 0 -1.490785 0.601387 0.000035 8 13 0 1.490764 -0.601347 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6249225 0.2274434 0.1904327 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.1106215295 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000770 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41615601 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. 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 35 -0.000431075 -0.000431021 -0.001410931 2 35 0.000430720 0.000430987 0.001410584 3 17 0.000274763 0.000274674 -0.001227287 4 17 -0.000274791 -0.000274865 0.001227321 5 17 0.001181983 -0.001176447 0.000000390 6 17 -0.001185125 0.001178041 0.000000248 7 13 0.000915045 0.000918902 -0.003205901 8 13 -0.000911519 -0.000920271 0.003205576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205901 RMS 0.001250405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002166560 RMS 0.000946413 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -2.76D-04 DEPred=-2.05D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 2.1938D+00 1.2785D-01 Trust test= 1.34D+00 RLast= 4.26D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.10600 0.13965 0.17015 0.18212 Eigenvalues --- 0.18212 0.18320 0.18320 0.18992 0.19898 Eigenvalues --- 0.20334 0.22869 0.26531 0.30459 0.87115 Eigenvalues --- 2.52443 2.60172 2.84104 RFO step: Lambda=-9.49447083D-05 EMin= 1.01186985D-01 Quartic linear search produced a step of 0.54544. Iteration 1 RMS(Cart)= 0.00867791 RMS(Int)= 0.00002348 Iteration 2 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28621 0.00153 0.01195 0.00156 0.01351 4.29973 R2 4.28622 0.00153 0.01195 0.00156 0.01351 4.29973 R3 3.96656 -0.00127 -0.01066 0.00249 -0.00816 3.95839 R4 3.96656 -0.00127 -0.01066 0.00249 -0.00817 3.95840 R5 4.34163 -0.00007 0.00122 -0.00178 -0.00056 4.34107 R6 4.34147 -0.00006 0.00123 -0.00178 -0.00056 4.34091 R7 4.34149 -0.00007 0.00123 -0.00178 -0.00056 4.34093 R8 4.34166 -0.00007 0.00122 -0.00178 -0.00056 4.34110 A1 1.54992 0.00217 0.00145 0.00875 0.01020 1.56012 A2 1.54991 0.00217 0.00145 0.00875 0.01020 1.56011 A3 2.12131 -0.00009 -0.00170 0.00072 -0.00099 2.12033 A4 1.93411 0.00019 0.00068 -0.00052 0.00015 1.93426 A5 1.93414 0.00019 0.00068 -0.00052 0.00015 1.93430 A6 1.90469 0.00068 0.00096 0.00333 0.00430 1.90899 A7 1.90474 0.00068 0.00096 0.00333 0.00429 1.90903 A8 1.59168 -0.00217 -0.00145 -0.00875 -0.01020 1.58148 A9 2.12132 -0.00009 -0.00170 0.00072 -0.00099 2.12033 A10 1.93415 0.00019 0.00068 -0.00052 0.00015 1.93430 A11 1.93410 0.00019 0.00069 -0.00051 0.00016 1.93426 A12 1.90473 0.00068 0.00096 0.00332 0.00430 1.90903 A13 1.90470 0.00068 0.00096 0.00333 0.00429 1.90899 A14 1.59167 -0.00217 -0.00145 -0.00875 -0.01020 1.58148 D1 -1.96946 0.00067 -0.00026 0.00434 0.00407 -1.96539 D2 1.93297 0.00001 0.00062 0.00075 0.00136 1.93433 D3 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D4 -1.96954 0.00067 -0.00026 0.00434 0.00408 -1.96547 D5 1.93281 0.00001 0.00063 0.00075 0.00137 1.93418 D6 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D7 1.96943 -0.00067 0.00026 -0.00434 -0.00408 1.96536 D8 -1.93293 -0.00001 -0.00063 -0.00075 -0.00136 -1.93429 D9 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D10 1.96959 -0.00067 0.00025 -0.00434 -0.00408 1.96550 D11 -1.93284 -0.00001 -0.00063 -0.00075 -0.00137 -1.93421 D12 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Item Value Threshold Converged? Maximum Force 0.002167 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.014572 0.001800 NO RMS Displacement 0.008664 0.001200 NO Predicted change in Energy=-8.673006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.575306 1.132105 -1.870022 2 35 0 7.464334 5.022230 2.099629 3 17 0 3.668560 1.225874 1.941261 4 17 0 7.371284 4.928686 -1.711664 5 17 0 4.365087 4.231821 0.114547 6 17 0 6.674678 1.922621 0.114841 7 13 0 6.662212 4.219674 0.127427 8 13 0 4.377533 1.934775 0.102090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.783490 0.000000 3 Cl 3.813576 5.370782 0.000000 4 Cl 5.371085 3.813576 6.384736 0.000000 5 Cl 3.764373 3.764390 3.585771 3.585790 0.000000 6 Cl 3.764399 3.764374 3.585808 3.585779 3.265979 7 Al 4.801237 2.275318 4.605952 2.094693 2.297194 8 Al 2.275318 4.801133 2.094692 4.606056 2.297113 6 7 8 6 Cl 0.000000 7 Al 2.297122 0.000000 8 Al 2.297213 3.231279 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 35 0 3.300094 0.783279 0.000007 2 35 0 -3.300005 -0.783382 -0.000005 3 17 0 1.721613 -2.688286 0.000013 4 17 0 -1.721800 2.688308 -0.000027 5 17 0 0.000029 0.000065 -1.632982 6 17 0 -0.000008 0.000097 1.632997 7 13 0 -1.497855 0.605620 0.000035 8 13 0 1.497834 -0.605581 -0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6257019 0.2261556 0.1893265 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.7335821865 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000611 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41626523 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 35 0.000217414 0.000217669 0.000179465 2 35 -0.000217413 -0.000217519 -0.000179503 3 17 -0.000115699 -0.000115707 -0.000146170 4 17 0.000115705 0.000115654 0.000146182 5 17 0.000416727 -0.000411332 0.000000293 6 17 -0.000419710 0.000412788 0.000000264 7 13 0.000640729 0.000644898 -0.000504491 8 13 -0.000637754 -0.000646451 0.000503959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646451 RMS 0.000365085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000918277 RMS 0.000392805 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.09D-04 DEPred=-8.67D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 2.1938D+00 9.7931D-02 Trust test= 1.26D+00 RLast= 3.26D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.10119 0.10253 0.12633 0.15747 0.18140 Eigenvalues --- 0.18140 0.18232 0.18232 0.19578 0.19966 Eigenvalues --- 0.20362 0.22207 0.26285 0.30459 0.87115 Eigenvalues --- 2.52981 2.59719 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.39716202D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35538 -0.35538 Iteration 1 RMS(Cart)= 0.00532009 RMS(Int)= 0.00001324 Iteration 2 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29973 -0.00031 0.00480 -0.00370 0.00110 4.30083 R2 4.29973 -0.00031 0.00480 -0.00370 0.00110 4.30083 R3 3.95839 -0.00005 -0.00290 0.00179 -0.00111 3.95728 R4 3.95840 -0.00005 -0.00290 0.00179 -0.00111 3.95728 R5 4.34107 0.00006 -0.00020 0.00020 0.00000 4.34107 R6 4.34091 0.00006 -0.00020 0.00020 0.00000 4.34092 R7 4.34093 0.00006 -0.00020 0.00020 0.00000 4.34093 R8 4.34110 0.00005 -0.00020 0.00020 0.00000 4.34110 A1 1.56012 0.00092 0.00362 0.00314 0.00677 1.56689 A2 1.56011 0.00092 0.00362 0.00314 0.00677 1.56688 A3 2.12033 -0.00004 -0.00035 0.00079 0.00044 2.12077 A4 1.93426 -0.00006 0.00005 -0.00106 -0.00102 1.93324 A5 1.93430 -0.00006 0.00005 -0.00106 -0.00102 1.93328 A6 1.90899 0.00042 0.00153 0.00172 0.00326 1.91225 A7 1.90903 0.00042 0.00153 0.00172 0.00326 1.91229 A8 1.58148 -0.00092 -0.00362 -0.00314 -0.00677 1.57471 A9 2.12033 -0.00004 -0.00035 0.00079 0.00044 2.12077 A10 1.93430 -0.00006 0.00005 -0.00106 -0.00102 1.93328 A11 1.93426 -0.00006 0.00006 -0.00106 -0.00102 1.93324 A12 1.90903 0.00042 0.00153 0.00172 0.00326 1.91229 A13 1.90899 0.00042 0.00153 0.00172 0.00326 1.91225 A14 1.58148 -0.00092 -0.00362 -0.00314 -0.00677 1.57471 D1 -1.96539 0.00045 0.00145 0.00263 0.00407 -1.96132 D2 1.93433 0.00017 0.00048 0.00089 0.00137 1.93570 D3 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 D4 -1.96547 0.00045 0.00145 0.00263 0.00407 -1.96139 D5 1.93418 0.00017 0.00049 0.00090 0.00137 1.93555 D6 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D7 1.96536 -0.00045 -0.00145 -0.00263 -0.00407 1.96129 D8 -1.93429 -0.00017 -0.00049 -0.00089 -0.00137 -1.93566 D9 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D10 1.96550 -0.00045 -0.00145 -0.00263 -0.00408 1.96143 D11 -1.93421 -0.00017 -0.00049 -0.00089 -0.00137 -1.93559 D12 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.010176 0.001800 NO RMS Displacement 0.005318 0.001200 NO Predicted change in Energy=-1.913979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.573583 1.130385 -1.869546 2 35 0 7.466058 5.023955 2.099150 3 17 0 3.663177 1.220489 1.942387 4 17 0 7.376666 4.934066 -1.712792 5 17 0 4.368959 4.227948 0.114550 6 17 0 6.670806 1.926493 0.114844 7 13 0 6.666127 4.223590 0.124498 8 13 0 4.373619 1.930858 0.105020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.786884 0.000000 3 Cl 3.814051 5.380783 0.000000 4 Cl 5.381077 3.814050 6.398514 0.000000 5 Cl 3.763530 3.763547 3.589419 3.589440 0.000000 6 Cl 3.763559 3.763532 3.589454 3.589427 3.255026 7 Al 4.807074 2.275901 4.619637 2.094105 2.297194 8 Al 2.275901 4.806972 2.094104 4.619739 2.297114 6 7 8 6 Cl 0.000000 7 Al 2.297123 0.000000 8 Al 2.297212 3.242313 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 35 0 3.300539 0.788731 0.000005 2 35 0 -3.300453 -0.788830 -0.000007 3 17 0 1.733778 -2.688659 0.000014 4 17 0 -1.733960 2.688680 -0.000024 5 17 0 0.000029 0.000063 -1.627505 6 17 0 -0.000009 0.000092 1.627521 7 13 0 -1.503111 0.607338 0.000035 8 13 0 1.503091 -0.607300 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6254345 0.2258506 0.1889117 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.3830880084 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.56D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000958 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628897 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 35 0.000219379 0.000219577 0.000325490 2 35 -0.000219300 -0.000219427 -0.000325458 3 17 -0.000116427 -0.000116433 -0.000051578 4 17 0.000116406 0.000116363 0.000051578 5 17 -0.000084364 0.000089676 0.000000206 6 17 0.000081532 -0.000088281 0.000000262 7 13 0.000288804 0.000292958 -0.000112098 8 13 -0.000286030 -0.000294433 0.000111597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325490 RMS 0.000188892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435061 RMS 0.000182537 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -2.37D-05 DEPred=-1.91D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 2.1938D+00 5.2727D-02 Trust test= 1.24D+00 RLast= 1.76D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.07889 0.10119 0.11656 0.14886 0.18094 Eigenvalues --- 0.18094 0.18170 0.18170 0.20016 0.20380 Eigenvalues --- 0.21071 0.23343 0.25633 0.30459 0.87115 Eigenvalues --- 2.53350 2.59418 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.03300710D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62689 -0.81285 0.18596 Iteration 1 RMS(Cart)= 0.00274064 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30083 -0.00044 -0.00182 -0.00031 -0.00214 4.29869 R2 4.30083 -0.00043 -0.00182 -0.00031 -0.00214 4.29869 R3 3.95728 0.00003 0.00082 -0.00122 -0.00040 3.95688 R4 3.95728 0.00003 0.00082 -0.00122 -0.00040 3.95688 R5 4.34107 0.00013 0.00010 0.00091 0.00102 4.34208 R6 4.34092 0.00014 0.00011 0.00091 0.00102 4.34194 R7 4.34093 0.00014 0.00010 0.00091 0.00102 4.34195 R8 4.34110 0.00013 0.00010 0.00091 0.00101 4.34211 A1 1.56689 0.00010 0.00235 -0.00030 0.00205 1.56893 A2 1.56688 0.00010 0.00235 -0.00030 0.00205 1.56892 A3 2.12077 -0.00005 0.00046 -0.00025 0.00021 2.12097 A4 1.93324 -0.00014 -0.00067 -0.00088 -0.00155 1.93170 A5 1.93328 -0.00014 -0.00067 -0.00088 -0.00155 1.93173 A6 1.91225 0.00021 0.00124 0.00094 0.00218 1.91443 A7 1.91229 0.00021 0.00124 0.00094 0.00218 1.91447 A8 1.57471 -0.00010 -0.00235 0.00030 -0.00205 1.57267 A9 2.12077 -0.00005 0.00046 -0.00025 0.00021 2.12097 A10 1.93328 -0.00014 -0.00067 -0.00088 -0.00155 1.93174 A11 1.93324 -0.00014 -0.00067 -0.00088 -0.00154 1.93170 A12 1.91229 0.00021 0.00124 0.00094 0.00218 1.91447 A13 1.91225 0.00021 0.00124 0.00094 0.00218 1.91443 A14 1.57471 -0.00010 -0.00235 0.00030 -0.00205 1.57266 D1 -1.96132 0.00021 0.00179 0.00096 0.00275 -1.95857 D2 1.93570 0.00022 0.00060 0.00125 0.00185 1.93755 D3 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D4 -1.96139 0.00021 0.00180 0.00096 0.00276 -1.95864 D5 1.93555 0.00022 0.00061 0.00125 0.00186 1.93741 D6 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D7 1.96129 -0.00021 -0.00179 -0.00096 -0.00275 1.95854 D8 -1.93566 -0.00022 -0.00060 -0.00125 -0.00186 -1.93752 D9 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D10 1.96143 -0.00021 -0.00180 -0.00097 -0.00276 1.95867 D11 -1.93559 -0.00022 -0.00060 -0.00125 -0.00186 -1.93744 D12 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.005771 0.001800 NO RMS Displacement 0.002741 0.001200 NO Predicted change in Energy=-4.191907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.574613 1.131417 -1.867884 2 35 0 7.465031 5.022929 2.097485 3 17 0 3.660124 1.217435 1.943274 4 17 0 7.379716 4.937115 -1.713682 5 17 0 4.369863 4.227044 0.114552 6 17 0 6.669901 1.927397 0.114847 7 13 0 6.667581 4.225045 0.122129 8 13 0 4.372166 1.929403 0.107389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.782579 0.000000 3 Cl 3.813088 5.383575 0.000000 4 Cl 5.383858 3.813087 6.406614 0.000000 5 Cl 3.761036 3.761054 3.592451 3.592472 0.000000 6 Cl 3.761066 3.761038 3.592485 3.592459 3.252469 7 Al 4.805949 2.274770 4.626779 2.093891 2.297731 8 Al 2.274770 4.805851 2.093891 4.626877 2.297653 6 7 8 6 Cl 0.000000 7 Al 2.297661 0.000000 8 Al 2.297748 3.246401 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 35 0 3.297359 0.792761 0.000005 2 35 0 -3.297275 -0.792857 -0.000007 3 17 0 1.741525 -2.688477 0.000014 4 17 0 -1.741700 2.688497 -0.000022 5 17 0 0.000029 0.000060 -1.626227 6 17 0 -0.000010 0.000088 1.626242 7 13 0 -1.505038 0.608023 0.000034 8 13 0 1.505019 -0.607987 -0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6249068 0.2259917 0.1889211 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.1655912948 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.60D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000748 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629541 A.U. after 7 cycles NFock= 7 Conv=0.85D-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 35 0.000071001 0.000071099 0.000070189 2 35 -0.000070944 -0.000071001 -0.000070192 3 17 -0.000080286 -0.000080281 -0.000015688 4 17 0.000080245 0.000080201 0.000015675 5 17 -0.000147757 0.000152974 0.000000184 6 17 0.000145095 -0.000151641 0.000000229 7 13 -0.000000083 0.000003954 -0.000175488 8 13 0.000002728 -0.000005305 0.000175090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175488 RMS 0.000092885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166801 RMS 0.000102398 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -6.44D-06 DEPred=-4.19D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 2.1938D+00 3.0468D-02 Trust test= 1.54D+00 RLast= 1.02D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05071 0.10119 0.11048 0.15093 0.18084 Eigenvalues --- 0.18084 0.18146 0.18146 0.19061 0.20035 Eigenvalues --- 0.20383 0.24545 0.26237 0.30459 0.87115 Eigenvalues --- 2.53475 2.59337 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.04681142D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16403 -1.66518 0.61761 -0.11646 Iteration 1 RMS(Cart)= 0.00222193 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29869 -0.00011 -0.00147 0.00074 -0.00072 4.29797 R2 4.29869 -0.00011 -0.00147 0.00074 -0.00072 4.29797 R3 3.95688 0.00004 -0.00086 0.00071 -0.00015 3.95673 R4 3.95688 0.00004 -0.00086 0.00071 -0.00015 3.95673 R5 4.34208 0.00008 0.00112 -0.00026 0.00086 4.34294 R6 4.34194 0.00008 0.00112 -0.00025 0.00087 4.34280 R7 4.34195 0.00008 0.00112 -0.00025 0.00086 4.34282 R8 4.34211 0.00008 0.00112 -0.00026 0.00086 4.34297 A1 1.56893 -0.00013 0.00018 -0.00024 -0.00006 1.56887 A2 1.56892 -0.00013 0.00018 -0.00024 -0.00006 1.56886 A3 2.12097 -0.00005 -0.00009 -0.00031 -0.00041 2.12057 A4 1.93170 -0.00011 -0.00127 -0.00048 -0.00175 1.92994 A5 1.93173 -0.00011 -0.00127 -0.00049 -0.00176 1.92998 A6 1.91443 0.00010 0.00141 0.00061 0.00201 1.91645 A7 1.91447 0.00010 0.00141 0.00061 0.00201 1.91648 A8 1.57267 0.00013 -0.00018 0.00024 0.00006 1.57273 A9 2.12097 -0.00005 -0.00009 -0.00031 -0.00041 2.12057 A10 1.93174 -0.00011 -0.00127 -0.00049 -0.00176 1.92998 A11 1.93170 -0.00011 -0.00127 -0.00048 -0.00175 1.92994 A12 1.91447 0.00010 0.00141 0.00061 0.00201 1.91648 A13 1.91443 0.00010 0.00141 0.00061 0.00201 1.91644 A14 1.57266 0.00013 -0.00018 0.00024 0.00006 1.57273 D1 -1.95857 0.00009 0.00164 0.00050 0.00214 -1.95643 D2 1.93755 0.00017 0.00163 0.00083 0.00246 1.94001 D3 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D4 -1.95864 0.00009 0.00164 0.00050 0.00214 -1.95649 D5 1.93741 0.00017 0.00164 0.00083 0.00247 1.93988 D6 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D7 1.95854 -0.00009 -0.00164 -0.00050 -0.00214 1.95640 D8 -1.93752 -0.00017 -0.00163 -0.00083 -0.00246 -1.93998 D9 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D10 1.95867 -0.00009 -0.00164 -0.00050 -0.00215 1.95653 D11 -1.93744 -0.00017 -0.00164 -0.00083 -0.00247 -1.93991 D12 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.004611 0.001800 NO RMS Displacement 0.002222 0.001200 NO Predicted change in Energy=-1.510070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.576172 1.132978 -1.866422 2 35 0 7.463477 5.021375 2.096018 3 17 0 3.657920 1.215229 1.944061 4 17 0 7.381917 4.939315 -1.714472 5 17 0 4.369598 4.227310 0.114556 6 17 0 6.670165 1.927131 0.114852 7 13 0 6.667778 4.225244 0.119689 8 13 0 4.371969 1.929204 0.109829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.777293 0.000000 3 Cl 3.812247 5.384432 0.000000 4 Cl 5.384698 3.812246 6.412631 0.000000 5 Cl 3.758814 3.758832 3.595304 3.595325 0.000000 6 Cl 3.758845 3.758817 3.595335 3.595311 3.253219 7 Al 4.802579 2.274387 4.631174 2.093809 2.298187 8 Al 2.274387 4.802488 2.093809 4.631266 2.298112 6 7 8 6 Cl 0.000000 7 Al 2.298119 0.000000 8 Al 2.298203 3.246942 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 35 0 3.293876 0.795925 0.000004 2 35 0 -3.293797 -0.796014 -0.000008 3 17 0 1.747120 -2.688437 0.000014 4 17 0 -1.747286 2.688455 -0.000020 5 17 0 0.000028 0.000057 -1.626602 6 17 0 -0.000010 0.000083 1.626617 7 13 0 -1.505053 0.608705 0.000033 8 13 0 1.505035 -0.608670 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6242122 0.2262104 0.1890224 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9759873868 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000577 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629810 A.U. after 7 cycles NFock= 7 Conv=0.55D-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 35 -0.000002534 -0.000002496 -0.000037402 2 35 0.000002578 0.000002552 0.000037363 3 17 -0.000021275 -0.000021245 -0.000003552 4 17 0.000021213 0.000021168 0.000003526 5 17 -0.000058443 0.000063525 0.000000185 6 17 0.000056005 -0.000062287 0.000000180 7 13 -0.000081243 -0.000077291 -0.000117491 8 13 0.000083700 0.000076074 0.000117192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117491 RMS 0.000054780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112302 RMS 0.000048397 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -2.68D-06 DEPred=-1.51D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 8.69D-03 DXNew= 2.1938D+00 2.6079D-02 Trust test= 1.78D+00 RLast= 8.69D-03 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03817 0.10119 0.12244 0.14310 0.16332 Eigenvalues --- 0.18092 0.18092 0.18140 0.18140 0.20038 Eigenvalues --- 0.20378 0.23410 0.26315 0.30459 0.87115 Eigenvalues --- 2.53479 2.59349 2.84102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.28375650D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.86575 -1.38059 0.56629 -0.05671 0.00525 Iteration 1 RMS(Cart)= 0.00097702 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29797 0.00004 0.00046 -0.00002 0.00044 4.29841 R2 4.29797 0.00004 0.00046 -0.00002 0.00044 4.29841 R3 3.95673 0.00001 0.00006 -0.00007 -0.00001 3.95672 R4 3.95673 0.00001 0.00006 -0.00007 -0.00001 3.95672 R5 4.34294 0.00000 0.00023 -0.00016 0.00007 4.34301 R6 4.34280 0.00001 0.00023 -0.00015 0.00007 4.34288 R7 4.34282 0.00000 0.00023 -0.00016 0.00007 4.34289 R8 4.34297 0.00000 0.00022 -0.00016 0.00007 4.34304 A1 1.56887 -0.00011 -0.00081 -0.00003 -0.00084 1.56803 A2 1.56886 -0.00011 -0.00081 -0.00003 -0.00084 1.56802 A3 2.12057 -0.00001 -0.00043 0.00006 -0.00037 2.12019 A4 1.92994 -0.00005 -0.00078 -0.00006 -0.00084 1.92911 A5 1.92998 -0.00005 -0.00078 -0.00006 -0.00084 1.92914 A6 1.91645 0.00001 0.00076 0.00001 0.00078 1.91722 A7 1.91648 0.00001 0.00076 0.00001 0.00077 1.91725 A8 1.57273 0.00011 0.00081 0.00003 0.00084 1.57357 A9 2.12057 -0.00001 -0.00043 0.00006 -0.00037 2.12019 A10 1.92998 -0.00005 -0.00078 -0.00006 -0.00084 1.92914 A11 1.92994 -0.00005 -0.00078 -0.00006 -0.00083 1.92911 A12 1.91648 0.00001 0.00076 0.00001 0.00077 1.91725 A13 1.91644 0.00001 0.00076 0.00001 0.00078 1.91722 A14 1.57273 0.00011 0.00081 0.00003 0.00084 1.57357 D1 -1.95643 0.00002 0.00062 0.00006 0.00069 -1.95574 D2 1.94001 0.00006 0.00124 0.00003 0.00127 1.94127 D3 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D4 -1.95649 0.00002 0.00063 0.00006 0.00069 -1.95580 D5 1.93988 0.00006 0.00124 0.00003 0.00127 1.94115 D6 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D7 1.95640 -0.00002 -0.00062 -0.00006 -0.00069 1.95571 D8 -1.93998 -0.00006 -0.00124 -0.00003 -0.00127 -1.94124 D9 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D10 1.95653 -0.00002 -0.00063 -0.00006 -0.00069 1.95583 D11 -1.93991 -0.00006 -0.00124 -0.00003 -0.00127 -1.94118 D12 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002034 0.001800 NO RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-2.897620D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.577079 1.133886 -1.865970 2 35 0 7.462575 5.020473 2.095562 3 17 0 3.657416 1.214724 1.944378 4 17 0 7.382416 4.939813 -1.714792 5 17 0 4.369094 4.227814 0.114559 6 17 0 6.670668 1.926628 0.114855 7 13 0 6.667312 4.224779 0.118613 8 13 0 4.372435 1.929669 0.110905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.774685 0.000000 3 Cl 3.812051 5.383847 0.000000 4 Cl 5.384099 3.812050 6.414159 0.000000 5 Cl 3.757948 3.757965 3.596308 3.596328 0.000000 6 Cl 3.757977 3.757951 3.596337 3.596315 3.254643 7 Al 4.800180 2.274620 4.631773 2.093805 2.298224 8 Al 2.274619 4.800094 2.093805 4.631860 2.298151 6 7 8 6 Cl 0.000000 7 Al 2.298157 0.000000 8 Al 2.298238 3.245621 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 35 0 3.292316 0.796820 0.000004 2 35 0 -3.292242 -0.796904 -0.000008 3 17 0 1.748339 -2.688559 0.000015 4 17 0 -1.748496 2.688576 -0.000018 5 17 0 0.000027 0.000054 -1.627315 6 17 0 -0.000010 0.000078 1.627328 7 13 0 -1.504191 0.609072 0.000032 8 13 0 1.504174 -0.609039 -0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238623 0.2263419 0.1891049 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9307665154 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000151 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629858 A.U. after 6 cycles NFock= 6 Conv=0.84D-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 35 0.000003351 0.000003386 -0.000002049 2 35 -0.000003308 -0.000003341 0.000002000 3 17 0.000008381 0.000008429 -0.000002696 4 17 -0.000008449 -0.000008493 0.000002666 5 17 0.000016938 -0.000011994 0.000000188 6 17 -0.000019197 0.000013140 0.000000153 7 13 -0.000012756 -0.000008841 -0.000018847 8 13 0.000015040 0.000007713 0.000018584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019197 RMS 0.000010310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022939 RMS 0.000009343 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -4.82D-07 DEPred=-2.90D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 4.13D-03 DXMaxT set to 1.30D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03676 0.10119 0.10844 0.14050 0.15332 Eigenvalues --- 0.18102 0.18102 0.18144 0.18144 0.20034 Eigenvalues --- 0.20373 0.21374 0.25198 0.30459 0.87115 Eigenvalues --- 2.53431 2.59387 2.84099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.38163 -2.52845 1.79518 -0.69320 0.04484 Iteration 1 RMS(Cart)= 0.00019556 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29841 0.00000 0.00000 0.00001 0.00001 4.29842 R2 4.29841 0.00000 0.00000 0.00001 0.00001 4.29842 R3 3.95672 -0.00001 -0.00004 -0.00001 -0.00006 3.95666 R4 3.95672 -0.00001 -0.00004 -0.00001 -0.00006 3.95666 R5 4.34301 -0.00002 -0.00023 0.00002 -0.00022 4.34280 R6 4.34288 -0.00002 -0.00023 0.00002 -0.00021 4.34266 R7 4.34289 -0.00002 -0.00023 0.00002 -0.00021 4.34268 R8 4.34304 -0.00002 -0.00024 0.00002 -0.00022 4.34282 A1 1.56803 -0.00001 -0.00007 0.00000 -0.00007 1.56795 A2 1.56802 -0.00001 -0.00007 0.00000 -0.00007 1.56794 A3 2.12019 0.00001 0.00006 0.00005 0.00011 2.12031 A4 1.92911 -0.00001 -0.00010 -0.00002 -0.00012 1.92899 A5 1.92914 -0.00001 -0.00010 -0.00002 -0.00012 1.92902 A6 1.91722 0.00000 0.00003 -0.00001 0.00002 1.91724 A7 1.91725 0.00000 0.00003 -0.00001 0.00002 1.91727 A8 1.57357 0.00001 0.00007 0.00000 0.00007 1.57365 A9 2.12019 0.00001 0.00006 0.00005 0.00011 2.12031 A10 1.92914 -0.00001 -0.00010 -0.00002 -0.00012 1.92902 A11 1.92911 -0.00001 -0.00010 -0.00002 -0.00012 1.92899 A12 1.91725 0.00000 0.00003 -0.00001 0.00002 1.91727 A13 1.91722 0.00000 0.00003 -0.00001 0.00002 1.91724 A14 1.57357 0.00001 0.00007 0.00000 0.00007 1.57364 D1 -1.95574 0.00001 0.00010 0.00002 0.00012 -1.95562 D2 1.94127 0.00000 0.00007 -0.00002 0.00005 1.94132 D3 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D4 -1.95580 0.00001 0.00010 0.00002 0.00012 -1.95568 D5 1.94115 0.00000 0.00007 -0.00001 0.00006 1.94121 D6 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D7 1.95571 -0.00001 -0.00010 -0.00002 -0.00012 1.95560 D8 -1.94124 0.00000 -0.00007 0.00002 -0.00005 -1.94129 D9 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D10 1.95583 -0.00001 -0.00010 -0.00002 -0.00012 1.95571 D11 -1.94118 0.00000 -0.00007 0.00001 -0.00006 -1.94124 D12 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-3.705122D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.2746 -DE/DX = 0.0 ! ! R2 R(2,7) 2.2746 -DE/DX = 0.0 ! ! R3 R(3,8) 2.0938 -DE/DX = 0.0 ! ! R4 R(4,7) 2.0938 -DE/DX = 0.0 ! ! R5 R(5,7) 2.2982 -DE/DX = 0.0 ! ! R6 R(5,8) 2.2982 -DE/DX = 0.0 ! ! R7 R(6,7) 2.2982 -DE/DX = 0.0 ! ! R8 R(6,8) 2.2982 -DE/DX = 0.0 ! ! A1 A(7,5,8) 89.8412 -DE/DX = 0.0 ! ! A2 A(7,6,8) 89.8407 -DE/DX = 0.0 ! ! A3 A(2,7,4) 121.4781 -DE/DX = 0.0 ! ! A4 A(2,7,5) 110.5298 -DE/DX = 0.0 ! ! A5 A(2,7,6) 110.5316 -DE/DX = 0.0 ! ! A6 A(4,7,5) 109.8486 -DE/DX = 0.0 ! ! A7 A(4,7,6) 109.8506 -DE/DX = 0.0 ! ! A8 A(5,7,6) 90.1591 -DE/DX = 0.0 ! ! A9 A(1,8,3) 121.4782 -DE/DX = 0.0 ! ! A10 A(1,8,5) 110.5317 -DE/DX = 0.0 ! ! A11 A(1,8,6) 110.5299 -DE/DX = 0.0 ! ! A12 A(3,8,5) 109.8505 -DE/DX = 0.0 ! ! A13 A(3,8,6) 109.8485 -DE/DX = 0.0 ! ! A14 A(5,8,6) 90.1589 -DE/DX = 0.0 ! ! D1 D(8,5,7,2) -112.0557 -DE/DX = 0.0 ! ! D2 D(8,5,7,4) 111.2268 -DE/DX = 0.0 ! ! D3 D(8,5,7,6) 0.0026 -DE/DX = 0.0 ! ! D4 D(7,5,8,1) -112.0593 -DE/DX = 0.0 ! ! D5 D(7,5,8,3) 111.2197 -DE/DX = 0.0 ! ! D6 D(7,5,8,6) -0.0026 -DE/DX = 0.0 ! ! D7 D(8,6,7,2) 112.0541 -DE/DX = 0.0 ! ! D8 D(8,6,7,4) -111.2251 -DE/DX = 0.0 ! ! D9 D(8,6,7,5) -0.0026 -DE/DX = 0.0 ! ! D10 D(7,6,8,1) 112.061 -DE/DX = 0.0 ! ! D11 D(7,6,8,3) -111.2215 -DE/DX = 0.0 ! ! D12 D(7,6,8,5) 0.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.577079 1.133886 -1.865970 2 35 0 7.462575 5.020473 2.095562 3 17 0 3.657416 1.214724 1.944378 4 17 0 7.382416 4.939813 -1.714792 5 17 0 4.369094 4.227814 0.114559 6 17 0 6.670668 1.926628 0.114855 7 13 0 6.667312 4.224779 0.118613 8 13 0 4.372435 1.929669 0.110905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.774685 0.000000 3 Cl 3.812051 5.383847 0.000000 4 Cl 5.384099 3.812050 6.414159 0.000000 5 Cl 3.757948 3.757965 3.596308 3.596328 0.000000 6 Cl 3.757977 3.757951 3.596337 3.596315 3.254643 7 Al 4.800180 2.274620 4.631773 2.093805 2.298224 8 Al 2.274619 4.800094 2.093805 4.631860 2.298151 6 7 8 6 Cl 0.000000 7 Al 2.298157 0.000000 8 Al 2.298238 3.245621 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 35 0 3.292316 0.796820 0.000004 2 35 0 -3.292242 -0.796904 -0.000008 3 17 0 1.748339 -2.688559 0.000015 4 17 0 -1.748496 2.688576 -0.000018 5 17 0 0.000027 0.000054 -1.627315 6 17 0 -0.000010 0.000078 1.627328 7 13 0 -1.504191 0.609072 0.000032 8 13 0 1.504174 -0.609039 -0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238623 0.2263419 0.1891049 ********************************************************************** 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 -- -101.59185-101.59183-101.53721-101.53720 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52757 -9.52752 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23059 -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 -- -0.91067 -0.88777 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77931 -0.51123 -0.50846 -0.46393 -0.43351 Alpha occ. eigenvalues -- -0.42998 -0.41236 -0.40893 -0.40141 -0.38860 Alpha occ. eigenvalues -- -0.37180 -0.35663 -0.35271 -0.34931 -0.34824 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06387 -0.04771 -0.03208 0.01409 0.01972 Alpha virt. eigenvalues -- 0.02804 0.03032 0.05054 0.08427 0.11545 Alpha virt. eigenvalues -- 0.13242 0.14617 0.15182 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27904 0.32944 0.33016 0.33247 Alpha virt. eigenvalues -- 0.33675 0.35195 0.37259 0.37424 0.37830 Alpha virt. eigenvalues -- 0.41234 0.43372 0.44137 0.47425 0.47875 Alpha virt. eigenvalues -- 0.49368 0.52524 0.53265 0.53312 0.53586 Alpha virt. eigenvalues -- 0.54345 0.55202 0.55375 0.58855 0.61795 Alpha virt. eigenvalues -- 0.61940 0.63472 0.63953 0.64569 0.64679 Alpha virt. eigenvalues -- 0.67040 0.68881 0.74315 0.79834 0.80540 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84683 0.84805 0.85500 Alpha virt. eigenvalues -- 0.85654 0.86735 0.89811 0.95095 0.95467 Alpha virt. eigenvalues -- 0.96893 0.97992 1.05159 1.06559 1.09195 Alpha virt. eigenvalues -- 1.14459 1.25523 1.25844 19.29754 19.40982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.756342 -0.000003 -0.017342 0.000001 -0.017994 -0.017992 2 Br -0.000003 6.756345 0.000001 -0.017342 -0.017993 -0.017994 3 Cl -0.017342 0.000001 16.823173 -0.000003 -0.018507 -0.018505 4 Cl 0.000001 -0.017342 -0.000003 16.823173 -0.018506 -0.018506 5 Cl -0.017994 -0.017993 -0.018507 -0.018506 16.883847 -0.050041 6 Cl -0.017992 -0.017994 -0.018505 -0.018506 -0.050041 16.883859 7 Al -0.001675 0.448377 -0.004645 0.419835 0.199134 0.199162 8 Al 0.448379 -0.001674 0.419835 -0.004645 0.199163 0.199130 7 8 1 Br -0.001675 0.448379 2 Br 0.448377 -0.001674 3 Cl -0.004645 0.419835 4 Cl 0.419835 -0.004645 5 Cl 0.199134 0.199163 6 Cl 0.199162 0.199130 7 Al 11.290969 -0.043991 8 Al -0.043991 11.290968 Mulliken charges: 1 1 Br -0.149716 2 Br -0.149718 3 Cl -0.184008 4 Cl -0.184008 5 Cl -0.159104 6 Cl -0.159114 7 Al 0.492833 8 Al 0.492835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.149716 2 Br -0.149718 3 Cl -0.184008 4 Cl -0.184008 5 Cl -0.159104 6 Cl -0.159114 7 Al 0.492833 8 Al 0.492835 Electronic spatial extent (au): = 2637.1557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9656 YY= -114.5755 ZZ= -102.9063 XY= 0.3487 XZ= -0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4831 YY= -3.0930 ZZ= 8.5761 XY= 0.3487 XZ= -0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0026 YYY= -0.0033 ZZZ= -0.0004 XYY= 0.0015 XXY= -0.0013 XXZ= 0.0000 XZZ= 0.0009 YZZ= -0.0008 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3052.6613 YYYY= -1433.8882 ZZZZ= -521.4019 XXXY= 194.2310 XXXZ= 0.0005 YYYX= 216.2359 YYYZ= -0.0002 ZZZX= 0.0013 ZZZY= 0.0004 XXYY= -743.6559 XXZZ= -569.1014 YYZZ= -325.7313 XXYZ= 0.0013 YYXZ= 0.0005 ZZXY= 54.2260 N-N= 8.239307665154D+02 E-N=-7.231289037002D+03 KE= 2.329924119958D+03 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\13-Oct-2013 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\Al2Cl4Br2 A optimisation\\0,1\Br,3.5770792072,1.1338860862,-1.8659696514\Br,7.462 5746957,5.0204726,2.0955619689\Cl,3.6574161694,1.2147241561,1.94437758 61\Cl,7.3824163349,4.9398129594,-1.7147917381\Cl,4.3690941618,4.227813 958,0.1145587372\Cl,6.6706675456,1.9266276021,0.114855147\Al,6.6673121 757,4.2247794811,0.1186133793\Al,4.3724347997,1.9296685671,0.110904841 \\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4162986\RMSD=8.410e-09\R MSF=1.031e-05\Dipole=-0.0000215,0.0000026,-0.0000427\Quadrupole=1.1868 292,1.1847246,-2.3715538,-5.1903753,-0.3075866,-0.308744\PG=C01 [X(Al2 Br2Cl4)]\\@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 12 minutes 50.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 19:09:50 2013.