Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69864/Gau-3003.inp -scrdir=/home/scan-user-1/run/69864/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3678034.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.90164 -0.34426 0. Al 3.44483 1.19893 0. Br 1.9016 1.19892 -0.00027 Br 0.92698 -1.31957 1.95216 Cl 3.44489 -0.34426 0. Cl 4.35882 2.11257 -1.82961 Cl 4.35846 2.11338 1.82939 Cl 0.98749 -1.25865 -1.82916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 2.39 estimate D2E/DX2 ! ! R3 R(1,5) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,5) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,7) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 114.0925 estimate D2E/DX2 ! ! A2 A(3,1,5) 90.0016 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0826 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0671 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.5109 estimate D2E/DX2 ! ! A6 A(5,1,8) 114.0856 estimate D2E/DX2 ! ! A7 A(3,2,5) 90.0022 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0724 estimate D2E/DX2 ! ! A9 A(3,2,7) 114.0802 estimate D2E/DX2 ! ! A10 A(5,2,6) 114.0706 estimate D2E/DX2 ! ! A11 A(5,2,7) 114.093 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.5196 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,5,2) 89.9977 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 116.5243 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -0.01 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -116.5628 estimate D2E/DX2 ! ! D4 D(3,1,5,2) 0.01 estimate D2E/DX2 ! ! D5 D(4,1,5,2) -116.547 estimate D2E/DX2 ! ! D6 D(8,1,5,2) 116.5601 estimate D2E/DX2 ! ! D7 D(5,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 116.544 estimate D2E/DX2 ! ! D9 D(7,2,3,1) -116.5508 estimate D2E/DX2 ! ! D10 D(3,2,5,1) -0.01 estimate D2E/DX2 ! ! D11 D(6,2,5,1) -116.5456 estimate D2E/DX2 ! ! D12 D(7,2,5,1) 116.5393 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.901639 -0.344262 0.000000 2 13 0 3.444825 1.198928 0.000000 3 35 0 1.901596 1.198925 -0.000270 4 35 0 0.926983 -1.319573 1.952156 5 17 0 3.444886 -0.344262 0.000000 6 17 0 4.358818 2.112574 -1.829609 7 17 0 4.358456 2.113376 1.829389 8 17 0 0.987494 -1.258648 -1.829163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Br 1.543187 1.543229 0.000000 4 Br 2.390000 4.061193 3.332367 0.000000 5 Cl 1.543247 1.543190 2.182469 3.331964 0.000000 6 Cl 3.926989 2.240000 3.196744 6.152956 3.196683 7 Cl 3.927162 2.240000 3.196879 4.855432 3.197070 8 Cl 2.240000 3.927339 3.196888 3.782294 3.196985 6 7 8 6 Cl 0.000000 7 Cl 3.658997 0.000000 8 Cl 4.767700 6.009903 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.699869 0.469552 -0.115772 2 13 0 1.371206 -0.218277 -0.135795 3 35 0 0.350603 0.138938 0.965260 4 35 0 -2.623324 -0.948403 -0.073064 5 17 0 0.320829 0.112590 -1.216846 6 17 0 3.173961 1.110638 -0.176502 7 17 0 2.021648 -2.361691 -0.118480 8 17 0 -1.350681 2.612857 -0.132672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7375660 0.3864344 0.2911707 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 4 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 **** 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 0.2518010000D+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 **** 8 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 **** There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 930.2362323205 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524040. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.78184893 A.U. after 14 cycles Convg = 0.5790D-08 -V/T = 2.0059 ********************************************************************** 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 -- -101.62394-101.52296-101.52268-101.52246 -56.15864 Alpha occ. eigenvalues -- -56.15613 -9.61433 -9.45502 -9.45474 -9.45453 Alpha occ. eigenvalues -- -7.36760 -7.36751 -7.36119 -7.21466 -7.21439 Alpha occ. eigenvalues -- -7.21416 -7.21014 -7.21006 -7.20987 -7.20979 Alpha occ. eigenvalues -- -7.20966 -7.20958 -4.33243 -4.33104 -2.89634 Alpha occ. eigenvalues -- -2.89080 -2.88517 -2.88080 -2.86265 -2.86179 Alpha occ. eigenvalues -- -1.19635 -1.00060 -0.82180 -0.81490 -0.81081 Alpha occ. eigenvalues -- -0.76638 -0.66720 -0.66398 -0.64841 -0.59574 Alpha occ. eigenvalues -- -0.50954 -0.43305 -0.42238 -0.39268 -0.38453 Alpha occ. eigenvalues -- -0.35745 -0.34654 -0.34159 -0.33501 -0.33335 Alpha occ. eigenvalues -- -0.32930 -0.32140 -0.31013 -0.30518 Alpha virt. eigenvalues -- -0.05856 -0.00547 -0.00111 0.01078 0.01916 Alpha virt. eigenvalues -- 0.03113 0.04855 0.04998 0.07320 0.08078 Alpha virt. eigenvalues -- 0.11031 0.13912 0.14833 0.18002 0.18339 Alpha virt. eigenvalues -- 0.20009 0.24398 0.25165 0.26414 0.28594 Alpha virt. eigenvalues -- 0.29631 0.31618 0.36332 0.36710 0.39711 Alpha virt. eigenvalues -- 0.40698 0.42213 0.43973 0.45407 0.47631 Alpha virt. eigenvalues -- 0.51688 0.52427 0.53172 0.54318 0.56668 Alpha virt. eigenvalues -- 0.58248 0.60168 0.60379 0.61173 0.63759 Alpha virt. eigenvalues -- 0.66226 0.67343 0.68185 0.69136 0.80041 Alpha virt. eigenvalues -- 0.81559 0.82996 0.86385 0.86927 0.87013 Alpha virt. eigenvalues -- 0.87464 0.87677 0.87980 0.89547 0.91559 Alpha virt. eigenvalues -- 0.92957 0.93350 0.94838 1.00262 1.02472 Alpha virt. eigenvalues -- 1.04056 1.08928 1.12101 1.20597 1.23996 Alpha virt. eigenvalues -- 1.41928 1.50495 1.62179 19.38201 20.43240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.915370 -0.687426 0.382539 0.436628 0.301261 -0.016334 2 Al -0.687426 12.845809 0.378479 -0.012847 0.329299 0.391712 3 Br 0.382539 0.378479 5.214691 -0.033275 -0.294338 -0.033833 4 Br 0.436628 -0.012847 -0.033275 6.860691 -0.023820 -0.000067 5 Cl 0.301261 0.329299 -0.294338 -0.023820 15.914812 -0.025480 6 Cl -0.016334 0.391712 -0.033833 -0.000067 -0.025480 16.964125 7 Cl -0.013254 0.387430 -0.032797 -0.000135 -0.025090 -0.021363 8 Cl 0.386530 -0.017663 -0.032743 -0.022176 -0.025556 -0.000067 7 8 1 Al -0.013254 0.386530 2 Al 0.387430 -0.017663 3 Br -0.032797 -0.032743 4 Br -0.000135 -0.022176 5 Cl -0.025090 -0.025556 6 Cl -0.021363 -0.000067 7 Cl 16.963348 -0.000068 8 Cl -0.000068 16.970066 Mulliken atomic charges: 1 1 Al -0.705313 2 Al -0.614794 3 Br 1.451277 4 Br -0.204998 5 Cl 0.848912 6 Cl -0.258692 7 Cl -0.258070 8 Cl -0.258323 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.705313 2 Al -0.614794 3 Br 1.451277 4 Br -0.204998 5 Cl 0.848912 6 Cl -0.258692 7 Cl -0.258070 8 Cl -0.258323 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2495.9711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0936 Y= 0.0404 Z= 0.0435 Tot= 0.1108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5604 YY= -117.6033 ZZ= -94.9999 XY= 2.7102 XZ= 0.3582 YZ= 0.2251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8392 YY= -4.8821 ZZ= 17.7213 XY= 2.7102 XZ= 0.3582 YZ= 0.2251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.0641 YYY= -31.9747 ZZZ= 27.9754 XYY= -28.8312 XXY= -9.7611 XXZ= 14.0952 XZZ= -21.9095 YZZ= -7.8681 YYZ= 13.0170 XYZ= -0.1144 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2380.3932 YYYY= -1355.9874 ZZZZ= -295.2108 XXXY= 86.9958 XXXZ= 23.4476 YYYX= 124.9041 YYYZ= 8.0651 ZZZX= 17.3587 ZZZY= 6.9190 XXYY= -627.8208 XXZZ= -420.4060 YYZZ= -270.5822 XXYZ= 3.0167 YYXZ= 6.9143 ZZXY= 29.0008 N-N= 9.302362323205D+02 E-N=-7.444042089165D+03 KE= 2.336907236153D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.717796017 -1.000326824 -0.007059063 2 13 1.004148358 0.722087636 -0.000268944 3 35 -1.123300128 1.124410636 -0.000958549 4 35 0.007203950 0.004521019 -0.011506631 5 17 0.836564522 -0.835493316 -0.000481377 6 17 -0.009604082 -0.012409022 0.020745933 7 17 -0.009768490 -0.012582473 -0.020863263 8 17 0.012551886 0.009792345 0.020391895 ------------------------------------------------------------------- Cartesian Forces: Max 1.124410636 RMS 0.538976336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.029028122 RMS 0.317303678 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 --- 0.08882 0.10827 0.15851 0.17088 0.17088 Eigenvalues --- 0.17088 0.18584 0.18656 0.18699 0.18762 Eigenvalues --- 0.19465 0.19724 0.20233 0.25000 1.16685 Eigenvalues --- 1.20890 2.55632 2.61261 RFO step: Lambda=-1.18709365D+00 EMin= 8.88201650D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.04655802 RMS(Int)= 0.00087835 Iteration 2 RMS(Cart)= 0.00120156 RMS(Int)= 0.00050549 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00050549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 1.02903 0.00000 0.18454 0.18514 3.10134 R2 4.51645 -0.01418 0.00000 -0.00505 -0.00505 4.51139 R3 2.91631 0.79323 0.00000 0.09037 0.08975 3.00607 R4 4.23299 -0.02577 0.00000 -0.00863 -0.00863 4.22436 R5 2.91628 1.02812 0.00000 0.18438 0.18497 3.10125 R6 2.91621 0.79247 0.00000 0.09024 0.08963 3.00584 R7 4.23299 -0.02592 0.00000 -0.00868 -0.00868 4.22431 R8 4.23299 -0.02616 0.00000 -0.00876 -0.00876 4.22423 A1 1.99129 -0.01642 0.00000 -0.00504 -0.00504 1.98625 A2 1.57082 0.08535 0.00000 0.02720 0.02719 1.59801 A3 1.99112 -0.01795 0.00000 -0.00555 -0.00554 1.98557 A4 1.99085 -0.02255 0.00000 -0.00710 -0.00712 1.98372 A5 1.91132 0.00355 0.00000 0.00072 0.00066 1.91198 A6 1.99117 -0.02386 0.00000 -0.00753 -0.00755 1.98362 A7 1.57083 0.08592 0.00000 0.02730 0.02728 1.59812 A8 1.99094 -0.01745 0.00000 -0.00536 -0.00535 1.98559 A9 1.99107 -0.01737 0.00000 -0.00534 -0.00533 1.98574 A10 1.99091 -0.02351 0.00000 -0.00739 -0.00741 1.98350 A11 1.99130 -0.02340 0.00000 -0.00736 -0.00738 1.98392 A12 1.91148 0.00390 0.00000 0.00083 0.00077 1.91225 A13 1.57077 -0.16647 0.00000 -0.05954 -0.05762 1.51315 A14 1.57076 -0.00480 0.00000 0.00503 0.00315 1.57391 D1 2.03373 0.01353 0.00000 0.00445 0.00444 2.03817 D2 -0.00017 -0.00025 0.00000 -0.00008 -0.00008 -0.00026 D3 -2.03440 -0.01222 0.00000 -0.00401 -0.00399 -2.03840 D4 0.00017 0.00026 0.00000 0.00009 0.00009 0.00026 D5 -2.03413 -0.01897 0.00000 -0.00628 -0.00623 -2.04036 D6 2.03436 0.01752 0.00000 0.00579 0.00574 2.04010 D7 0.00017 0.00025 0.00000 0.00008 0.00008 0.00026 D8 2.03408 0.01298 0.00000 0.00425 0.00424 2.03831 D9 -2.03420 -0.01264 0.00000 -0.00414 -0.00412 -2.03832 D10 -0.00017 -0.00026 0.00000 -0.00009 -0.00009 -0.00026 D11 -2.03410 -0.01842 0.00000 -0.00608 -0.00603 -2.04014 D12 2.03399 0.01804 0.00000 0.00595 0.00590 2.03989 Item Value Threshold Converged? Maximum Force 1.029028 0.000450 NO RMS Force 0.317304 0.000300 NO Maximum Displacement 0.140653 0.001800 NO RMS Displacement 0.046003 0.001200 NO Predicted change in Energy=-4.705338D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.874749 -0.367129 0.000113 2 13 0 3.468192 1.225739 -0.000283 3 35 0 1.827772 1.273355 -0.000850 4 35 0 0.917991 -1.357319 1.950361 5 17 0 3.465490 -0.364879 0.000229 6 17 0 4.396029 2.120160 -1.826803 7 17 0 4.395133 2.122188 1.825646 8 17 0 0.979342 -1.295058 -1.825909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.253062 0.000000 3 Br 1.641157 1.641111 0.000000 4 Br 2.387326 4.120768 3.399319 0.000000 5 Cl 1.590743 1.590620 2.316448 3.358229 0.000000 6 Cl 3.985107 2.235407 3.262993 6.201337 3.221703 7 Cl 3.985173 2.235365 3.263119 4.920675 3.222093 8 Cl 2.235434 3.985186 3.263039 3.777282 3.221948 6 7 8 6 Cl 0.000000 7 Cl 3.652450 0.000000 8 Cl 4.830886 6.056324 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.736620 0.469106 -0.121086 2 13 0 1.410581 -0.212916 -0.146822 3 35 0 0.357575 0.147802 1.059124 4 35 0 -2.639134 -0.972690 -0.089616 5 17 0 0.317836 0.109902 -1.256673 6 17 0 3.190835 1.136931 -0.222043 7 17 0 2.086356 -2.343687 -0.145761 8 17 0 -1.413081 2.599243 -0.166696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7162528 0.3721094 0.2861005 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 914.5258510446 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4344. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524047. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.24439276 A.U. after 14 cycles Convg = 0.4671D-08 -V/T = 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4344. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.580910503 -0.708614559 -0.006724858 2 13 0.712925181 0.584859640 -0.000330239 3 35 -0.797358903 0.798491469 -0.001233117 4 35 0.006849660 0.005237365 -0.011364310 5 17 0.667318284 -0.666683614 -0.000206894 6 17 -0.010293258 -0.011784239 0.020314600 7 17 -0.010424006 -0.011932372 -0.020395996 8 17 0.011893546 0.010426311 0.019940814 ------------------------------------------------------------------- Cartesian Forces: Max 0.798491469 RMS 0.400795461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.730459401 RMS 0.235180502 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= -4.63D-01 DEPred=-4.71D-01 R= 9.83D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0094D-01 Trust test= 9.83D-01 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)= 0.05570102 RMS(Int)= 0.03930224 Iteration 2 RMS(Cart)= 0.03879918 RMS(Int)= 0.00273734 Iteration 3 RMS(Cart)= 0.00068016 RMS(Int)= 0.00271138 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00271138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10134 0.73046 0.37027 0.00000 0.37302 3.47436 R2 4.51139 -0.01420 -0.01010 0.00000 -0.01010 4.50129 R3 3.00607 0.63142 0.17951 0.00000 0.17651 3.18258 R4 4.22436 -0.02538 -0.01726 0.00000 -0.01726 4.20710 R5 3.10125 0.72979 0.36994 0.00000 0.37268 3.47394 R6 3.00584 0.63079 0.17926 0.00000 0.17626 3.18210 R7 4.22431 -0.02558 -0.01736 0.00000 -0.01736 4.20695 R8 4.22423 -0.02577 -0.01752 0.00000 -0.01752 4.20671 A1 1.98625 -0.01069 -0.01007 0.00000 -0.01000 1.97625 A2 1.59801 0.05524 0.05437 0.00000 0.05405 1.65206 A3 1.98557 -0.01208 -0.01109 0.00000 -0.01099 1.97458 A4 1.98372 -0.01496 -0.01425 0.00000 -0.01433 1.96939 A5 1.91198 0.00322 0.00131 0.00000 0.00093 1.91291 A6 1.98362 -0.01617 -0.01510 0.00000 -0.01514 1.96848 A7 1.59812 0.05565 0.05456 0.00000 0.05423 1.65235 A8 1.98559 -0.01164 -0.01071 0.00000 -0.01062 1.97497 A9 1.98574 -0.01153 -0.01066 0.00000 -0.01056 1.97518 A10 1.98350 -0.01585 -0.01482 0.00000 -0.01488 1.96861 A11 1.98392 -0.01570 -0.01476 0.00000 -0.01482 1.96910 A12 1.91225 0.00357 0.00153 0.00000 0.00115 1.91340 A13 1.51315 -0.07854 -0.11524 0.00000 -0.10453 1.40862 A14 1.57391 -0.03235 0.00631 0.00000 -0.00375 1.57016 D1 2.03817 0.00832 0.00888 0.00000 0.00876 2.04694 D2 -0.00026 -0.00025 -0.00016 0.00000 -0.00017 -0.00042 D3 -2.03840 -0.00706 -0.00798 0.00000 -0.00783 -2.04623 D4 0.00026 0.00026 0.00018 0.00000 0.00019 0.00045 D5 -2.04036 -0.01188 -0.01246 0.00000 -0.01215 -2.05251 D6 2.04010 0.01052 0.01148 0.00000 0.01115 2.05125 D7 0.00026 0.00025 0.00016 0.00000 0.00017 0.00042 D8 2.03831 0.00775 0.00847 0.00000 0.00833 2.04665 D9 -2.03832 -0.00746 -0.00824 0.00000 -0.00811 -2.04642 D10 -0.00026 -0.00026 -0.00018 0.00000 -0.00019 -0.00045 D11 -2.04014 -0.01131 -0.01206 0.00000 -0.01174 -2.05188 D12 2.03989 0.01097 0.01180 0.00000 0.01147 2.05137 Item Value Threshold Converged? Maximum Force 0.730459 0.000450 NO RMS Force 0.235181 0.000300 NO Maximum Displacement 0.281146 0.001800 NO RMS Displacement 0.088741 0.001200 NO Predicted change in Energy=-4.924222D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.828164 -0.410458 0.000341 2 13 0 3.512470 1.272204 -0.000842 3 35 0 1.680267 1.422131 -0.002146 4 35 0 0.902552 -1.425111 1.946504 5 17 0 3.512312 -0.411688 0.000655 6 17 0 4.462598 2.132949 -1.820853 7 17 0 4.460744 2.137136 1.817996 8 17 0 0.965591 -1.360107 -1.819152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.380807 0.000000 3 Br 1.838550 1.838327 0.000000 4 Br 2.381979 4.228396 3.536788 0.000000 5 Cl 1.684149 1.683892 2.592159 3.409428 0.000000 6 Cl 4.089733 2.226222 3.399165 6.287026 3.270492 7 Cl 4.089571 2.226096 3.399294 5.036552 3.270895 8 Cl 2.226302 4.089243 3.398989 3.766745 3.270625 6 7 8 6 Cl 0.000000 7 Cl 3.638852 0.000000 8 Cl 4.942722 6.138050 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.802466 0.467595 -0.136023 2 13 0 1.480948 -0.205389 -0.172795 3 35 0 0.373021 0.168610 1.245679 4 35 0 -2.669548 -1.011425 -0.117829 5 17 0 0.311033 0.099797 -1.344825 6 17 0 3.221723 1.175354 -0.311782 7 17 0 2.195130 -2.313704 -0.194196 8 17 0 -1.518583 2.573250 -0.235085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6726024 0.3462007 0.2773624 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 886.9047502233 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524054. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.82211316 A.U. after 14 cycles Convg = 0.3974D-08 -V/T = 2.0079 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4307. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.396643042 -0.349830529 -0.006337320 2 13 0.354460181 0.400240347 -0.000431397 3 35 -0.379654879 0.380676341 -0.001171898 4 35 0.006623465 0.006533341 -0.011123254 5 17 0.427065542 -0.426838222 0.000007956 6 17 -0.011471447 -0.011086656 0.019459910 7 17 -0.011530058 -0.011197831 -0.019484945 8 17 0.011150238 0.011503209 0.019080948 ------------------------------------------------------------------- Cartesian Forces: Max 0.427065542 RMS 0.225583829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.408477571 RMS 0.131166408 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 1.199 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68319. Iteration 1 RMS(Cart)= 0.06093921 RMS(Int)= 0.10390871 Iteration 2 RMS(Cart)= 0.05281125 RMS(Int)= 0.04834956 Iteration 3 RMS(Cart)= 0.04409018 RMS(Int)= 0.00641394 Iteration 4 RMS(Cart)= 0.00058183 RMS(Int)= 0.00640630 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00640630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47436 0.35186 0.62786 0.00000 0.63294 4.10730 R2 4.50129 -0.01444 -0.01701 0.00000 -0.01701 4.48428 R3 3.18258 0.40848 0.29710 0.00000 0.29110 3.47368 R4 4.20710 -0.02482 -0.02905 0.00000 -0.02905 4.17806 R5 3.47394 0.35135 0.62730 0.00000 0.63237 4.10630 R6 3.18210 0.40801 0.29668 0.00000 0.29067 3.47277 R7 4.20695 -0.02509 -0.02922 0.00000 -0.02922 4.17774 R8 4.20671 -0.02519 -0.02948 0.00000 -0.02948 4.17723 A1 1.97625 -0.00279 -0.01684 0.00000 -0.01654 1.95971 A2 1.65206 0.01350 0.09097 0.00000 0.08952 1.74157 A3 1.97458 -0.00397 -0.01850 0.00000 -0.01811 1.95647 A4 1.96939 -0.00448 -0.02412 0.00000 -0.02424 1.94516 A5 1.91291 0.00365 0.00157 0.00000 0.00045 1.91336 A6 1.96848 -0.00560 -0.02548 0.00000 -0.02547 1.94302 A7 1.65235 0.01379 0.09129 0.00000 0.08983 1.74218 A8 1.97497 -0.00366 -0.01788 0.00000 -0.01753 1.95743 A9 1.97518 -0.00349 -0.01778 0.00000 -0.01741 1.95777 A10 1.96861 -0.00529 -0.02505 0.00000 -0.02510 1.94352 A11 1.96910 -0.00511 -0.02494 0.00000 -0.02498 1.94412 A12 1.91340 0.00402 0.00194 0.00000 0.00081 1.91421 A13 1.40862 0.01233 -0.17594 0.00000 -0.14943 1.25918 A14 1.57016 -0.03962 -0.00631 0.00000 -0.02991 1.54025 D1 2.04694 0.00089 0.01475 0.00000 0.01436 2.06129 D2 -0.00042 -0.00025 -0.00028 0.00000 -0.00030 -0.00072 D3 -2.04623 0.00027 -0.01318 0.00000 -0.01269 -2.05892 D4 0.00045 0.00025 0.00032 0.00000 0.00036 0.00081 D5 -2.05251 -0.00219 -0.02045 0.00000 -0.01947 -2.07198 D6 2.05125 0.00100 0.01877 0.00000 0.01774 2.06900 D7 0.00042 0.00025 0.00028 0.00000 0.00030 0.00072 D8 2.04665 0.00033 0.01403 0.00000 0.01357 2.06022 D9 -2.04642 -0.00010 -0.01364 0.00000 -0.01319 -2.05962 D10 -0.00045 -0.00025 -0.00032 0.00000 -0.00036 -0.00081 D11 -2.05188 -0.00160 -0.01976 0.00000 -0.01875 -2.07063 D12 2.05137 0.00135 0.01931 0.00000 0.01828 2.06964 Item Value Threshold Converged? Maximum Force 0.408478 0.000450 NO RMS Force 0.131166 0.000300 NO Maximum Displacement 0.471504 0.001800 NO RMS Displacement 0.142179 0.001200 NO Predicted change in Energy=-1.564886D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.768067 -0.475864 0.000742 2 13 0 3.579320 1.332215 -0.001742 3 35 0 1.433033 1.671641 -0.004632 4 35 0 0.882900 -1.519799 1.939223 5 17 0 3.606026 -0.505299 0.001301 6 17 0 4.554837 2.148532 -1.809907 7 17 0 4.551682 2.155615 1.804583 8 17 0 0.948832 -1.449986 -1.807064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.559256 0.000000 3 Br 2.173488 2.172962 0.000000 4 Br 2.372979 4.378585 3.777102 0.000000 5 Cl 1.838195 1.837711 3.075874 3.492874 0.000000 6 Cl 4.234618 2.210762 3.637596 6.402792 3.350154 7 Cl 4.234033 2.210494 3.637782 5.194877 3.350605 8 Cl 2.210932 4.233119 3.636999 3.747517 3.350119 6 7 8 6 Cl 0.000000 7 Cl 3.614499 0.000000 8 Cl 5.094370 6.246989 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.894013 0.462050 -0.172991 2 13 0 1.577170 -0.201541 -0.224901 3 35 0 0.403983 0.223796 1.553999 4 35 0 -2.716128 -1.057877 -0.145626 5 17 0 0.295703 0.061074 -1.515658 6 17 0 3.264266 1.206460 -0.467202 7 17 0 2.332132 -2.278972 -0.249289 8 17 0 -1.654218 2.529449 -0.363170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5989593 0.3092935 0.2659728 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 849.1944025915 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524054. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.22935096 A.U. after 13 cycles Convg = 0.6927D-08 -V/T = 2.0090 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.223609698 -0.106132778 -0.005726581 2 13 0.110323375 0.227027208 -0.000458495 3 35 -0.075827736 0.076659858 -0.000640519 4 35 0.006892476 0.008750786 -0.010830524 5 17 0.198189521 -0.198146100 -0.000069114 6 17 -0.013344719 -0.010666499 0.018042251 7 17 -0.013313748 -0.010747711 -0.018014452 8 17 0.010690530 0.013255237 0.017697434 ------------------------------------------------------------------- Cartesian Forces: Max 0.227027208 RMS 0.095144247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.200407057 RMS 0.053882378 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 2.016 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00128. Iteration 1 RMS(Cart)= 0.06230749 RMS(Int)= 0.10587305 Iteration 2 RMS(Cart)= 0.04851919 RMS(Int)= 0.05217646 Iteration 3 RMS(Cart)= 0.04308186 RMS(Int)= 0.00602053 Iteration 4 RMS(Cart)= 0.00132039 RMS(Int)= 0.00576043 Iteration 5 RMS(Cart)= 0.00000777 RMS(Int)= 0.00576042 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00576042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10730 0.08023 0.63375 0.00000 0.63738 4.74467 R2 4.48428 -0.01527 -0.01703 0.00000 -0.01703 4.46725 R3 3.47368 0.20041 0.29148 0.00000 0.28692 3.76060 R4 4.17806 -0.02427 -0.02908 0.00000 -0.02908 4.14897 R5 4.10630 0.07954 0.63318 0.00000 0.63679 4.74310 R6 3.47277 0.20016 0.29105 0.00000 0.28648 3.75925 R7 4.17774 -0.02458 -0.02925 0.00000 -0.02925 4.14848 R8 4.17723 -0.02458 -0.02952 0.00000 -0.02952 4.14771 A1 1.95971 0.00261 -0.01656 0.00000 -0.01625 1.94347 A2 1.74157 -0.01970 0.08963 0.00000 0.08790 1.82947 A3 1.95647 0.00168 -0.01813 0.00000 -0.01770 1.93878 A4 1.94516 0.00416 -0.02427 0.00000 -0.02440 1.92075 A5 1.91336 0.00633 0.00045 0.00000 -0.00088 1.91248 A6 1.94302 0.00310 -0.02550 0.00000 -0.02548 1.91753 A7 1.74218 -0.01944 0.08994 0.00000 0.08821 1.83038 A8 1.95743 0.00182 -0.01755 0.00000 -0.01718 1.94026 A9 1.95777 0.00209 -0.01743 0.00000 -0.01704 1.94073 A10 1.94352 0.00337 -0.02513 0.00000 -0.02519 1.91833 A11 1.94412 0.00356 -0.02501 0.00000 -0.02506 1.91906 A12 1.91421 0.00672 0.00081 0.00000 -0.00052 1.91368 A13 1.25918 0.04858 -0.14963 0.00000 -0.12511 1.13407 A14 1.54025 -0.00944 -0.02995 0.00000 -0.05099 1.48926 D1 2.06129 -0.00532 0.01437 0.00000 0.01395 2.07524 D2 -0.00072 -0.00024 -0.00030 0.00000 -0.00033 -0.00105 D3 -2.05892 0.00634 -0.01271 0.00000 -0.01218 -2.07109 D4 0.00081 0.00026 0.00036 0.00000 0.00039 0.00120 D5 -2.07198 0.00623 -0.01949 0.00000 -0.01834 -2.09032 D6 2.06900 -0.00715 0.01777 0.00000 0.01655 2.08555 D7 0.00072 0.00024 0.00030 0.00000 0.00033 0.00105 D8 2.06022 -0.00586 0.01359 0.00000 0.01311 2.07333 D9 -2.05962 0.00603 -0.01321 0.00000 -0.01273 -2.07234 D10 -0.00081 -0.00026 -0.00036 0.00000 -0.00040 -0.00120 D11 -2.07063 0.00676 -0.01878 0.00000 -0.01759 -2.08821 D12 2.06964 -0.00690 0.01830 0.00000 0.01710 2.08674 Item Value Threshold Converged? Maximum Force 0.200407 0.000450 NO RMS Force 0.053882 0.000300 NO Maximum Displacement 0.470411 0.001800 NO RMS Displacement 0.136739 0.001200 NO Predicted change in Energy=-3.140287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.726950 -0.531330 0.001151 2 13 0 3.636063 1.373390 -0.002559 3 35 0 1.186500 1.920571 -0.007376 4 35 0 0.870630 -1.594770 1.930957 5 17 0 3.715243 -0.614339 0.001885 6 17 0 4.626943 2.157105 -1.797889 7 17 0 4.622789 2.166331 1.790505 8 17 0 0.939581 -1.519901 -1.794171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.696791 0.000000 3 Br 2.510773 2.509938 0.000000 4 Br 2.363967 4.494004 4.026727 0.000000 5 Cl 1.990025 1.989310 3.580558 3.574127 0.000000 6 Cl 4.344443 2.195282 3.885683 6.487738 3.428015 7 Cl 4.343391 2.194872 3.885982 5.314537 3.428546 8 Cl 2.195541 4.341891 3.884644 3.726518 3.427850 6 7 8 6 Cl 0.000000 7 Cl 3.588408 0.000000 8 Cl 5.207401 6.324890 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.965497 0.445533 -0.231932 2 13 0 1.648443 -0.216078 -0.279585 3 35 0 0.443323 0.362671 1.844685 4 35 0 -2.756109 -1.093737 -0.119250 5 17 0 0.272618 -0.054907 -1.707340 6 17 0 3.293507 1.185560 -0.664864 7 17 0 2.426254 -2.267555 -0.217049 8 17 0 -1.753016 2.466573 -0.571954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5287297 0.2789648 0.2576649 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 819.4886614963 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524054. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.33833524 A.U. after 13 cycles Convg = 0.9150D-08 -V/T = 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.128623110 -0.039449491 -0.004919401 2 13 0.042984419 0.131584508 -0.000368413 3 35 0.016684877 -0.016013768 -0.000215354 4 35 0.007134470 0.010919531 -0.010379396 5 17 0.081512805 -0.081263805 -0.000266902 6 17 -0.015024688 -0.010280204 0.016369746 7 17 -0.014946780 -0.010338264 -0.016310116 8 17 0.010278007 0.014841493 0.016089837 ------------------------------------------------------------------- Cartesian Forces: Max 0.131584508 RMS 0.047049659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.093269695 RMS 0.026820443 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. Linear search step of 0.810 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.80308. Iteration 1 RMS(Cart)= 0.05915997 RMS(Int)= 0.07510013 Iteration 2 RMS(Cart)= 0.04128706 RMS(Int)= 0.02506059 Iteration 3 RMS(Cart)= 0.02024887 RMS(Int)= 0.00292633 Iteration 4 RMS(Cart)= 0.00008005 RMS(Int)= 0.00292607 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00292607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74467 -0.00234 0.51186 0.00000 0.51340 5.25807 R2 4.46725 -0.01597 -0.01368 0.00000 -0.01368 4.45357 R3 3.76060 0.09327 0.23042 0.00000 0.22839 3.98899 R4 4.14897 -0.02352 -0.02336 0.00000 -0.02336 4.12562 R5 4.74310 -0.00316 0.51139 0.00000 0.51293 5.25602 R6 3.75925 0.09297 0.23007 0.00000 0.22804 3.98730 R7 4.14848 -0.02384 -0.02349 0.00000 -0.02349 4.12499 R8 4.14771 -0.02378 -0.02371 0.00000 -0.02371 4.12400 A1 1.94347 0.00270 -0.01305 0.00000 -0.01291 1.93056 A2 1.82947 -0.03032 0.07059 0.00000 0.06958 1.89905 A3 1.93878 0.00209 -0.01421 0.00000 -0.01398 1.92480 A4 1.92075 0.00778 -0.01960 0.00000 -0.01975 1.90101 A5 1.91248 0.00977 -0.00071 0.00000 -0.00161 1.91087 A6 1.91753 0.00673 -0.02047 0.00000 -0.02050 1.89703 A7 1.83038 -0.03001 0.07084 0.00000 0.06983 1.90021 A8 1.94026 0.00209 -0.01379 0.00000 -0.01360 1.92666 A9 1.94073 0.00235 -0.01368 0.00000 -0.01348 1.92725 A10 1.91833 0.00695 -0.02023 0.00000 -0.02032 1.89801 A11 1.91906 0.00715 -0.02013 0.00000 -0.02021 1.89885 A12 1.91368 0.01019 -0.00042 0.00000 -0.00133 1.91236 A13 1.13407 0.04374 -0.10048 0.00000 -0.08786 1.04621 A14 1.48926 0.01659 -0.04095 0.00000 -0.05155 1.43771 D1 2.07524 -0.00753 0.01120 0.00000 0.01097 2.08621 D2 -0.00105 -0.00022 -0.00027 0.00000 -0.00029 -0.00134 D3 -2.07109 0.00841 -0.00978 0.00000 -0.00947 -2.08056 D4 0.00120 0.00024 0.00032 0.00000 0.00034 0.00155 D5 -2.09032 0.01040 -0.01473 0.00000 -0.01398 -2.10431 D6 2.08555 -0.01099 0.01329 0.00000 0.01250 2.09805 D7 0.00105 0.00022 0.00027 0.00000 0.00029 0.00134 D8 2.07333 -0.00806 0.01053 0.00000 0.01026 2.08359 D9 -2.07234 0.00816 -0.01022 0.00000 -0.00994 -2.08229 D10 -0.00120 -0.00024 -0.00032 0.00000 -0.00034 -0.00155 D11 -2.08821 0.01076 -0.01412 0.00000 -0.01335 -2.10156 D12 2.08674 -0.01087 0.01373 0.00000 0.01295 2.09969 Item Value Threshold Converged? Maximum Force 0.093270 0.000450 NO RMS Force 0.026820 0.000300 NO Maximum Displacement 0.377362 0.001800 NO RMS Displacement 0.107512 0.001200 NO Predicted change in Energy=-2.397848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.705832 -0.568193 0.001474 2 13 0 3.673848 1.394645 -0.003141 3 35 0 0.988808 2.120263 -0.009697 4 35 0 0.866381 -1.642798 1.923640 5 17 0 3.811893 -0.710813 0.002323 6 17 0 4.672431 2.158573 -1.787541 7 17 0 4.667632 2.169088 1.778762 8 17 0 0.937873 -1.563709 -1.783315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.779540 0.000000 3 Br 2.782452 2.781367 0.000000 4 Br 2.356730 4.562939 4.232423 0.000000 5 Cl 2.110885 2.109986 3.998117 3.638145 0.000000 6 Cl 4.408689 2.182851 4.090388 6.535235 3.489629 7 Cl 4.407235 2.182326 4.090808 5.385255 3.490251 8 Cl 2.183182 4.405274 4.089005 3.708487 3.489402 6 7 8 6 Cl 0.000000 7 Cl 3.566322 0.000000 8 Cl 5.272791 6.366574 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.010264 0.369336 -0.352790 2 13 0 1.688217 -0.293127 -0.280777 3 35 0 0.484286 0.870778 1.940006 4 35 0 -2.783156 -1.109852 0.119476 5 17 0 0.245191 -0.508566 -1.805015 6 17 0 3.305697 0.972741 -1.019812 7 17 0 2.475814 -2.264383 0.225570 8 17 0 -1.812168 2.234142 -1.156362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4766634 0.2594953 0.2516885 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 800.0133029927 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.34580865 A.U. after 13 cycles Convg = 0.8260D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.081040887 -0.028633492 -0.004130706 2 13 0.031743807 0.083458398 -0.000298251 3 35 0.035413787 -0.034880302 -0.000036915 4 35 0.007078291 0.012323380 -0.009695940 5 17 0.028957018 -0.028508800 -0.000384450 6 17 -0.015989086 -0.009732492 0.014645143 7 17 -0.015898920 -0.009775401 -0.014551808 8 17 0.009735990 0.015748710 0.014452927 ------------------------------------------------------------------- Cartesian Forces: Max 0.083458398 RMS 0.029911277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044073350 RMS 0.018952673 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 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06053 0.08891 0.10735 0.14129 0.17088 Eigenvalues --- 0.17088 0.17124 0.17551 0.18895 0.19309 Eigenvalues --- 0.21069 0.21087 0.21109 0.21130 0.25664 Eigenvalues --- 1.18317 2.35178 2.63293 RFO step: Lambda=-3.35496982D-02 EMin= 6.05332330D-02 Quartic linear search produced a step of -0.34152. Iteration 1 RMS(Cart)= 0.08588580 RMS(Int)= 0.00427011 Iteration 2 RMS(Cart)= 0.00412353 RMS(Int)= 0.00121305 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00121304 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.25807 -0.02010 -0.17533 -0.00214 -0.17755 5.08052 R2 4.45357 -0.01605 0.00467 -0.13058 -0.12591 4.32767 R3 3.98899 0.04407 -0.07800 0.02750 -0.05041 3.93858 R4 4.12562 -0.02242 0.00798 -0.11124 -0.10326 4.02235 R5 5.25602 -0.02089 -0.17517 -0.00281 -0.17805 5.07797 R6 3.98730 0.04366 -0.07788 0.02732 -0.05046 3.93684 R7 4.12499 -0.02269 0.00802 -0.11266 -0.10463 4.02036 R8 4.12400 -0.02259 0.00810 -0.11220 -0.10410 4.01990 A1 1.93056 0.00132 0.00441 0.00015 0.00367 1.93423 A2 1.89905 -0.03234 -0.02376 -0.11369 -0.13830 1.76075 A3 1.92480 0.00093 0.00477 -0.00224 0.00132 1.92613 A4 1.90101 0.00937 0.00674 0.02946 0.03373 1.93474 A5 1.91087 0.01240 0.00055 0.06133 0.06014 1.97102 A6 1.89703 0.00832 0.00700 0.02480 0.02912 1.92615 A7 1.90021 -0.03201 -0.02385 -0.11356 -0.13827 1.76194 A8 1.92666 0.00083 0.00465 -0.00194 0.00160 1.92826 A9 1.92725 0.00105 0.00460 -0.00107 0.00243 1.92968 A10 1.89801 0.00853 0.00694 0.02618 0.03050 1.92851 A11 1.89885 0.00871 0.00690 0.02687 0.03114 1.92999 A12 1.91236 0.01286 0.00045 0.06325 0.06197 1.97433 A13 1.04621 0.03592 0.03000 0.09538 0.12576 1.17197 A14 1.43771 0.02843 0.01760 0.13187 0.15080 1.58851 D1 2.08621 -0.00814 -0.00375 -0.03582 -0.03839 2.04782 D2 -0.00134 -0.00019 0.00010 -0.00090 -0.00070 -0.00204 D3 -2.08056 0.00891 0.00324 0.03984 0.04180 -2.03876 D4 0.00155 0.00022 -0.00012 0.00108 0.00088 0.00242 D5 -2.10431 0.01243 0.00478 0.05150 0.05725 -2.04705 D6 2.09805 -0.01279 -0.00427 -0.05393 -0.05892 2.03913 D7 0.00134 0.00019 -0.00010 0.00090 0.00070 0.00204 D8 2.08359 -0.00865 -0.00350 -0.03840 -0.04066 2.04293 D9 -2.08229 0.00873 0.00340 0.03901 0.04116 -2.04113 D10 -0.00155 -0.00022 0.00012 -0.00108 -0.00088 -0.00243 D11 -2.10156 0.01269 0.00456 0.05306 0.05843 -2.04313 D12 2.09969 -0.01281 -0.00442 -0.05395 -0.05918 2.04051 Item Value Threshold Converged? Maximum Force 0.044073 0.000450 NO RMS Force 0.018953 0.000300 NO Maximum Displacement 0.248257 0.001800 NO RMS Displacement 0.085445 0.001200 NO Predicted change in Energy=-1.999667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.646818 -0.647053 0.004151 2 13 0 3.751116 1.452878 -0.002536 3 35 0 1.117978 1.988891 -0.007319 4 35 0 0.841529 -1.630654 1.909043 5 17 0 3.730958 -0.630303 0.001931 6 17 0 4.663079 2.185182 -1.779677 7 17 0 4.661566 2.195682 1.770727 8 17 0 0.911653 -1.557565 -1.773816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.972848 0.000000 3 Br 2.688494 2.687145 0.000000 4 Br 2.290103 4.650591 4.104872 0.000000 5 Cl 2.084209 2.083284 3.699720 3.603689 0.000000 6 Cl 4.505711 2.127481 3.968315 6.539993 3.459759 7 Cl 4.504512 2.127237 3.970041 5.408573 3.461338 8 Cl 2.128536 4.501417 3.967421 3.684251 3.458551 6 7 8 6 Cl 0.000000 7 Cl 3.550420 0.000000 8 Cl 5.299188 6.380634 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.107393 0.435603 -0.281886 2 13 0 1.788033 -0.237735 -0.312666 3 35 0 0.449821 0.463531 1.909531 4 35 0 -2.771148 -1.124887 -0.078499 5 17 0 0.271245 -0.135141 -1.737061 6 17 0 3.311849 1.183014 -0.743517 7 17 0 2.523573 -2.226749 -0.145504 8 17 0 -1.847955 2.389180 -0.689032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5156227 0.2654596 0.2507691 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 807.6185148460 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4168. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37349210 A.U. after 13 cycles Convg = 0.1790D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4168. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.071141816 -0.006798747 -0.004748097 2 13 0.009502347 0.073539615 -0.000322295 3 35 0.028137752 -0.027600996 0.000009165 4 35 0.002152914 0.004232307 0.000679389 5 17 0.041598590 -0.041199294 -0.000239513 6 17 -0.007554111 -0.004818387 0.004751599 7 17 -0.007555307 -0.004857577 -0.004688760 8 17 0.004859630 0.007503079 0.004558511 ------------------------------------------------------------------- Cartesian Forces: Max 0.073539615 RMS 0.025770665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051229214 RMS 0.015489242 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= -2.77D-02 DEPred=-2.00D-02 R= 1.38D+00 SS= 1.41D+00 RLast= 4.74D-01 DXNew= 8.4853D-01 1.4231D+00 Trust test= 1.38D+00 RLast= 4.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05261 0.09484 0.10709 0.12081 0.14977 Eigenvalues --- 0.17088 0.17088 0.18365 0.18638 0.19603 Eigenvalues --- 0.20057 0.20112 0.20196 0.20216 0.23677 Eigenvalues --- 1.21154 2.19921 2.67577 RFO step: Lambda=-7.96846178D-03 EMin= 5.26070017D-02 Quartic linear search produced a step of 0.84879. Iteration 1 RMS(Cart)= 0.08774497 RMS(Int)= 0.00562771 Iteration 2 RMS(Cart)= 0.00436984 RMS(Int)= 0.00294653 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00294652 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.08052 -0.01678 -0.15071 0.07326 -0.07725 5.00327 R2 4.32767 -0.00201 -0.10687 0.09098 -0.01588 4.31178 R3 3.93858 0.05123 -0.04279 0.06180 0.01874 3.95733 R4 4.02235 -0.00870 -0.08765 -0.00067 -0.08832 3.93404 R5 5.07797 -0.01747 -0.15113 0.07254 -0.07838 4.99959 R6 3.93684 0.05087 -0.04283 0.06155 0.01847 3.95530 R7 4.02036 -0.00887 -0.08881 -0.00127 -0.09008 3.93028 R8 4.01990 -0.00884 -0.08836 -0.00141 -0.08977 3.93012 A1 1.93423 0.00034 0.00311 -0.00757 -0.00672 1.92751 A2 1.76075 -0.01851 -0.11738 -0.03081 -0.15047 1.61028 A3 1.92613 -0.00009 0.00112 -0.00980 -0.01176 1.91437 A4 1.93474 0.00372 0.02863 -0.00063 0.02184 1.95658 A5 1.97102 0.00877 0.05105 0.04417 0.09137 2.06239 A6 1.92615 0.00292 0.02472 -0.00408 0.01396 1.94011 A7 1.76194 -0.01824 -0.11736 -0.03059 -0.15028 1.61167 A8 1.92826 -0.00003 0.00136 -0.00857 -0.00993 1.91833 A9 1.92968 0.00008 0.00206 -0.00864 -0.00943 1.92025 A10 1.92851 0.00313 0.02589 -0.00256 0.01691 1.94542 A11 1.92999 0.00321 0.02643 -0.00276 0.01713 1.94713 A12 1.97433 0.00897 0.05260 0.04435 0.09312 2.06744 A13 1.17197 0.02763 0.10674 0.02529 0.13542 1.30740 A14 1.58851 0.00912 0.12800 0.03611 0.16532 1.75384 D1 2.04782 -0.00547 -0.03259 -0.02043 -0.04998 1.99783 D2 -0.00204 -0.00010 -0.00059 -0.00029 -0.00063 -0.00267 D3 -2.03876 0.00608 0.03548 0.02408 0.05616 -1.98260 D4 0.00242 0.00011 0.00075 0.00037 0.00089 0.00331 D5 -2.04705 0.00797 0.04859 0.02561 0.07542 -1.97163 D6 2.03913 -0.00830 -0.05001 -0.02822 -0.07870 1.96042 D7 0.00204 0.00010 0.00059 0.00029 0.00063 0.00267 D8 2.04293 -0.00577 -0.03451 -0.02195 -0.05323 1.98970 D9 -2.04113 0.00589 0.03494 0.02289 0.05451 -1.98662 D10 -0.00243 -0.00011 -0.00075 -0.00037 -0.00089 -0.00331 D11 -2.04313 0.00809 0.04960 0.02630 0.07669 -1.96644 D12 2.04051 -0.00821 -0.05023 -0.02730 -0.07823 1.96227 Item Value Threshold Converged? Maximum Force 0.051229 0.000450 NO RMS Force 0.015489 0.000300 NO Maximum Displacement 0.211092 0.001800 NO RMS Displacement 0.087475 0.001200 NO Predicted change in Energy=-1.284080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.574196 -0.745293 0.000151 2 13 0 3.852015 1.529214 -0.005542 3 35 0 1.229683 1.879794 -0.009952 4 35 0 0.797553 -1.643315 1.948618 5 17 0 3.659654 -0.554983 -0.003654 6 17 0 4.661636 2.217148 -1.793527 7 17 0 4.660276 2.223807 1.780387 8 17 0 0.889685 -1.549314 -1.793977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.218987 0.000000 3 Br 2.647617 2.645667 0.000000 4 Br 2.281698 4.818031 4.054014 0.000000 5 Cl 2.094127 2.093056 3.439904 3.631454 0.000000 6 Cl 4.639571 2.079814 3.882427 6.621024 3.448524 7 Cl 4.637746 2.079733 3.884923 5.468415 3.450467 8 Cl 2.081802 4.631548 3.880351 3.744909 3.444804 6 7 8 6 Cl 0.000000 7 Cl 3.573920 0.000000 8 Cl 5.330464 6.421049 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.215849 0.490032 -0.265311 2 13 0 1.917559 -0.245274 -0.319681 3 35 0 0.437726 0.331098 1.796316 4 35 0 -2.814306 -1.132678 -0.131553 5 17 0 0.298426 -0.005618 -1.624233 6 17 0 3.350957 1.234280 -0.605889 7 17 0 2.542533 -2.226991 -0.233117 8 17 0 -1.835556 2.461473 -0.516867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5419428 0.2666635 0.2435708 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 808.2099652400 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38796362 A.U. after 11 cycles Convg = 0.6792D-08 -V/T = 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4149. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.053752340 0.009005779 0.004588242 2 13 -0.011103402 0.052119293 -0.000152097 3 35 0.017785400 -0.017773605 0.000220136 4 35 0.001343382 0.001275996 0.000083499 5 17 0.044490812 -0.044913115 0.000197816 6 17 0.000940680 0.000613131 -0.005396369 7 17 0.000886774 0.000595028 0.005396853 8 17 -0.000591305 -0.000922507 -0.004938080 ------------------------------------------------------------------- Cartesian Forces: Max 0.053752340 RMS 0.020966046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047681408 RMS 0.012536411 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= -1.45D-02 DEPred=-1.28D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 4.27D-01 DXNew= 1.4270D+00 1.2795D+00 Trust test= 1.13D+00 RLast= 4.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06004 0.09152 0.10078 0.10674 0.16059 Eigenvalues --- 0.17088 0.17088 0.18569 0.18684 0.18862 Eigenvalues --- 0.18866 0.19780 0.19909 0.20474 0.23915 Eigenvalues --- 1.23962 1.92439 2.71961 RFO step: Lambda=-4.53206178D-03 EMin= 6.00396292D-02 Quartic linear search produced a step of 0.28170. Iteration 1 RMS(Cart)= 0.03640210 RMS(Int)= 0.00115807 Iteration 2 RMS(Cart)= 0.00079411 RMS(Int)= 0.00087665 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00087665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00327 -0.01270 -0.02176 0.06163 0.03986 5.04313 R2 4.31178 -0.00089 -0.00447 -0.02966 -0.03413 4.27765 R3 3.95733 0.04737 0.00528 0.05479 0.06007 4.01740 R4 3.93404 0.00481 -0.02488 0.02482 -0.00006 3.93398 R5 4.99959 -0.01276 -0.02208 0.06151 0.03943 5.03902 R6 3.95530 0.04768 0.00520 0.05487 0.06008 4.01538 R7 3.93028 0.00521 -0.02537 0.02775 0.00238 3.93266 R8 3.93012 0.00518 -0.02529 0.02757 0.00229 3.93241 A1 1.92751 -0.00018 -0.00189 -0.00590 -0.00870 1.91881 A2 1.61028 -0.00300 -0.04239 -0.00929 -0.05241 1.55787 A3 1.91437 0.00006 -0.00331 -0.00427 -0.00862 1.90575 A4 1.95658 -0.00090 0.00615 -0.00746 -0.00309 1.95350 A5 2.06239 0.00310 0.02574 0.02349 0.04840 2.11079 A6 1.94011 -0.00051 0.00393 -0.00484 -0.00277 1.93734 A7 1.61167 -0.00306 -0.04233 -0.00931 -0.05239 1.55928 A8 1.91833 -0.00010 -0.00280 -0.00567 -0.00946 1.90887 A9 1.92025 -0.00031 -0.00266 -0.00669 -0.01040 1.90985 A10 1.94542 -0.00067 0.00476 -0.00599 -0.00307 1.94234 A11 1.94713 -0.00080 0.00483 -0.00678 -0.00385 1.94327 A12 2.06744 0.00339 0.02623 0.02551 0.05093 2.11837 A13 1.30740 0.01598 0.03815 0.00869 0.04757 1.35496 A14 1.75384 -0.00992 0.04657 0.00991 0.05723 1.81107 D1 1.99783 -0.00221 -0.01408 -0.01268 -0.02573 1.97210 D2 -0.00267 0.00009 -0.00018 0.00068 0.00053 -0.00213 D3 -1.98260 0.00186 0.01582 0.01054 0.02526 -1.95734 D4 0.00331 -0.00016 0.00025 -0.00084 -0.00062 0.00269 D5 -1.97163 0.00161 0.02125 0.01154 0.03263 -1.93900 D6 1.96042 -0.00149 -0.02217 -0.01049 -0.03237 1.92805 D7 0.00267 -0.00009 0.00018 -0.00068 -0.00053 0.00213 D8 1.98970 -0.00210 -0.01499 -0.01219 -0.02609 1.96361 D9 -1.98662 0.00211 0.01535 0.01194 0.02615 -1.96047 D10 -0.00331 0.00016 -0.00025 0.00084 0.00062 -0.00269 D11 -1.96644 0.00176 0.02160 0.01241 0.03378 -1.93266 D12 1.96227 -0.00172 -0.02204 -0.01206 -0.03382 1.92846 Item Value Threshold Converged? Maximum Force 0.047681 0.000450 NO RMS Force 0.012536 0.000300 NO Maximum Displacement 0.094264 0.001800 NO RMS Displacement 0.036543 0.001200 NO Predicted change in Energy=-3.093954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.533678 -0.795176 0.001913 2 13 0 3.900305 1.567754 -0.004710 3 35 0 1.249656 1.858361 -0.007692 4 35 0 0.787894 -1.644280 1.963257 5 17 0 3.644416 -0.541629 -0.001964 6 17 0 4.669671 2.233150 -1.820250 7 17 0 4.668214 2.239817 1.808841 8 17 0 0.870864 -1.560941 -1.816893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344309 0.000000 3 Br 2.668711 2.666534 0.000000 4 Br 2.263635 4.886426 4.045536 0.000000 5 Cl 2.125915 2.124848 3.390408 3.638359 0.000000 6 Cl 4.724985 2.081072 3.888745 6.664651 3.472276 7 Cl 4.722445 2.080942 3.889967 5.492444 3.473272 8 Cl 2.081772 4.717017 3.886942 3.781979 3.467789 6 7 8 6 Cl 0.000000 7 Cl 3.629097 0.000000 8 Cl 5.368992 6.481634 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.278175 0.504282 -0.264530 2 13 0 1.979484 -0.249645 -0.324966 3 35 0 0.432161 0.305930 1.774447 4 35 0 -2.820088 -1.148475 -0.142306 5 17 0 0.301948 0.018582 -1.601252 6 17 0 3.372939 1.275162 -0.578158 7 17 0 2.560488 -2.246329 -0.247445 8 17 0 -1.855349 2.492515 -0.482644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399303 0.2647922 0.2392050 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 801.7364853061 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4132. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524075. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39238295 A.U. after 11 cycles Convg = 0.6480D-08 -V/T = 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4132. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.039807499 0.015523321 0.000812966 2 13 -0.015959419 0.039689938 -0.000165657 3 35 0.015967006 -0.015819021 0.000149687 4 35 -0.000435266 -0.001184009 0.002739677 5 17 0.037925754 -0.037967757 0.000096235 6 17 0.001549457 0.000684303 -0.003391562 7 17 0.001523146 0.000675304 0.003431830 8 17 -0.000763179 -0.001602080 -0.003673175 ------------------------------------------------------------------- Cartesian Forces: Max 0.039807499 RMS 0.017195068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037705540 RMS 0.010250229 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= -4.42D-03 DEPred=-3.09D-03 R= 1.43D+00 SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.1519D+00 5.6090D-01 Trust test= 1.43D+00 RLast= 1.87D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05925 0.08713 0.10049 0.10660 0.16490 Eigenvalues --- 0.17088 0.17095 0.18225 0.18248 0.18437 Eigenvalues --- 0.18447 0.19283 0.20321 0.20716 0.24943 Eigenvalues --- 1.24998 1.28629 2.73556 RFO step: Lambda=-2.29913991D-03 EMin= 5.92480678D-02 Quartic linear search produced a step of 0.96507. Iteration 1 RMS(Cart)= 0.03489044 RMS(Int)= 0.00089656 Iteration 2 RMS(Cart)= 0.00062862 RMS(Int)= 0.00062985 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.04313 -0.01299 0.03847 -0.01344 0.02505 5.06818 R2 4.27765 0.00296 -0.03294 0.04552 0.01258 4.29023 R3 4.01740 0.03770 0.05797 0.01848 0.07643 4.09383 R4 3.93398 0.00404 -0.00005 0.00891 0.00885 3.94283 R5 5.03902 -0.01319 0.03806 -0.01383 0.02425 5.06327 R6 4.01538 0.03771 0.05798 0.01837 0.07633 4.09171 R7 3.93266 0.00375 0.00229 0.00417 0.00646 3.93912 R8 3.93241 0.00377 0.00221 0.00456 0.00677 3.93918 A1 1.91881 -0.00001 -0.00840 0.00018 -0.00913 1.90968 A2 1.55787 0.00216 -0.05058 0.00926 -0.04189 1.51598 A3 1.90575 0.00016 -0.00832 0.00030 -0.00891 1.89684 A4 1.95350 -0.00136 -0.00298 -0.00635 -0.01041 1.94309 A5 2.11079 0.00068 0.04671 0.00478 0.05120 2.16199 A6 1.93734 -0.00117 -0.00267 -0.00675 -0.01048 1.92686 A7 1.55928 0.00220 -0.05056 0.00938 -0.04176 1.51752 A8 1.90887 0.00018 -0.00913 0.00130 -0.00872 1.90015 A9 1.90985 0.00005 -0.01003 0.00086 -0.01011 1.89974 A10 1.94234 -0.00119 -0.00296 -0.00613 -0.01019 1.93216 A11 1.94327 -0.00127 -0.00372 -0.00647 -0.01134 1.93193 A12 2.11837 0.00055 0.04915 0.00314 0.05200 2.17037 A13 1.35496 0.01013 0.04591 -0.00002 0.04654 1.40150 A14 1.81107 -0.01450 0.05523 -0.01862 0.03712 1.84819 D1 1.97210 -0.00059 -0.02483 -0.00314 -0.02721 1.94489 D2 -0.00213 0.00003 0.00051 0.00005 0.00053 -0.00160 D3 -1.95734 0.00046 0.02437 0.00378 0.02741 -1.92994 D4 0.00269 -0.00008 -0.00060 -0.00009 -0.00066 0.00203 D5 -1.93900 -0.00079 0.03149 -0.00333 0.02757 -1.91143 D6 1.92805 0.00082 -0.03124 0.00311 -0.02755 1.90050 D7 0.00213 -0.00003 -0.00052 -0.00005 -0.00053 0.00160 D8 1.96361 -0.00046 -0.02518 -0.00290 -0.02731 1.93631 D9 -1.96047 0.00049 0.02524 0.00322 0.02763 -1.93284 D10 -0.00269 0.00008 0.00060 0.00009 0.00066 -0.00203 D11 -1.93266 -0.00087 0.03260 -0.00436 0.02766 -1.90500 D12 1.92846 0.00087 -0.03263 0.00403 -0.02798 1.90048 Item Value Threshold Converged? Maximum Force 0.037706 0.000450 NO RMS Force 0.010250 0.000300 NO Maximum Displacement 0.076205 0.001800 NO RMS Displacement 0.034927 0.001200 NO Predicted change in Energy=-2.430485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.494254 -0.835501 0.000646 2 13 0 3.940488 1.607114 -0.005245 3 35 0 1.271016 1.837146 -0.007334 4 35 0 0.776281 -1.646875 1.995744 5 17 0 3.639973 -0.537170 -0.002556 6 17 0 4.673702 2.246213 -1.848899 7 17 0 4.670407 2.250866 1.838132 8 17 0 0.858578 -1.564736 -1.847984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.456945 0.000000 3 Br 2.681966 2.679366 0.000000 4 Br 2.270293 4.960303 4.049134 0.000000 5 Cl 2.166362 2.165241 3.354006 3.664067 0.000000 6 Cl 4.798611 2.084493 3.890626 6.717686 3.496397 7 Cl 4.794786 2.084524 3.890087 5.511937 3.496151 8 Cl 2.086456 4.791084 3.889845 3.845487 3.492514 6 7 8 6 Cl 0.000000 7 Cl 3.687036 0.000000 8 Cl 5.392449 6.532711 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.328440 0.529369 -0.259074 2 13 0 2.036019 -0.262324 -0.323131 3 35 0 0.430680 0.286271 1.750737 4 35 0 -2.838903 -1.161950 -0.148729 5 17 0 0.307536 0.039138 -1.591884 6 17 0 3.399157 1.298028 -0.551753 7 17 0 2.557501 -2.279444 -0.255880 8 17 0 -1.847178 2.540935 -0.453519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5348915 0.2629624 0.2346592 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 794.7641119905 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39585433 A.U. after 11 cycles Convg = 0.5537D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.027280134 0.018690388 0.000826488 2 13 -0.019518949 0.026799518 -0.000046527 3 35 0.013891775 -0.013824857 0.000117997 4 35 -0.000242497 -0.001152384 -0.000079461 5 17 0.030239195 -0.030305881 0.000106187 6 17 0.001815419 0.000758895 -0.000940869 7 17 0.001809921 0.000752331 0.000930885 8 17 -0.000714729 -0.001718009 -0.000914700 ------------------------------------------------------------------- Cartesian Forces: Max 0.030305881 RMS 0.013579352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026997340 RMS 0.008161015 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 8 9 10 DE= -3.47D-03 DEPred=-2.43D-03 R= 1.43D+00 SS= 1.41D+00 RLast= 1.80D-01 DXNew= 2.1519D+00 5.4031D-01 Trust test= 1.43D+00 RLast= 1.80D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06047 0.08896 0.10016 0.10655 0.16840 Eigenvalues --- 0.17088 0.17095 0.17892 0.18080 0.18130 Eigenvalues --- 0.18151 0.19052 0.20679 0.20929 0.26061 Eigenvalues --- 0.84139 1.25920 2.74693 RFO step: Lambda=-2.33422341D-03 EMin= 6.04670631D-02 Quartic linear search produced a step of 0.67689. Iteration 1 RMS(Cart)= 0.02061398 RMS(Int)= 0.00037774 Iteration 2 RMS(Cart)= 0.00024809 RMS(Int)= 0.00028510 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.06818 -0.01315 0.01695 -0.02892 -0.01191 5.05627 R2 4.29023 0.00042 0.00852 -0.02753 -0.01902 4.27121 R3 4.09383 0.02696 0.05174 0.01541 0.06709 4.16092 R4 3.94283 0.00163 0.00599 0.00112 0.00711 3.94994 R5 5.06327 -0.01326 0.01641 -0.02909 -0.01263 5.05064 R6 4.09171 0.02700 0.05167 0.01545 0.06706 4.15877 R7 3.93912 0.00170 0.00438 0.00344 0.00782 3.94694 R8 3.93918 0.00169 0.00458 0.00326 0.00784 3.94702 A1 1.90968 0.00022 -0.00618 0.00093 -0.00572 1.90396 A2 1.51598 0.00639 -0.02836 0.01424 -0.01438 1.50159 A3 1.89684 0.00045 -0.00603 0.00219 -0.00429 1.89255 A4 1.94309 -0.00127 -0.00705 -0.00618 -0.01362 1.92946 A5 2.16199 -0.00195 0.03466 -0.00120 0.03338 2.19538 A6 1.92686 -0.00100 -0.00710 -0.00448 -0.01194 1.91492 A7 1.51752 0.00641 -0.02827 0.01430 -0.01425 1.50327 A8 1.90015 0.00047 -0.00590 0.00190 -0.00445 1.89570 A9 1.89974 0.00041 -0.00685 0.00152 -0.00580 1.89394 A10 1.93216 -0.00104 -0.00690 -0.00495 -0.01220 1.91995 A11 1.93193 -0.00106 -0.00768 -0.00520 -0.01327 1.91866 A12 2.17037 -0.00220 0.03520 -0.00176 0.03336 2.20373 A13 1.40150 0.00450 0.03150 -0.00132 0.03068 1.43218 A14 1.84819 -0.01730 0.02513 -0.02722 -0.00205 1.84614 D1 1.94489 0.00097 -0.01842 -0.00108 -0.01920 1.92569 D2 -0.00160 0.00002 0.00036 0.00033 0.00068 -0.00092 D3 -1.92994 -0.00113 0.01855 0.00007 0.01835 -1.91159 D4 0.00203 -0.00006 -0.00045 -0.00046 -0.00088 0.00115 D5 -1.91143 -0.00272 0.01866 -0.00659 0.01170 -1.89973 D6 1.90050 0.00275 -0.01865 0.00691 -0.01137 1.88912 D7 0.00160 -0.00002 -0.00036 -0.00033 -0.00068 0.00092 D8 1.93631 0.00112 -0.01848 -0.00049 -0.01870 1.91760 D9 -1.93284 -0.00114 0.01870 0.00013 0.01852 -1.91432 D10 -0.00203 0.00006 0.00045 0.00046 0.00088 -0.00115 D11 -1.90500 -0.00281 0.01872 -0.00667 0.01169 -1.89332 D12 1.90048 0.00286 -0.01894 0.00715 -0.01140 1.88908 Item Value Threshold Converged? Maximum Force 0.026997 0.000450 NO RMS Force 0.008161 0.000300 NO Maximum Displacement 0.046414 0.001800 NO RMS Displacement 0.020538 0.001200 NO Predicted change in Energy=-1.783472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.469692 -0.850794 0.001590 2 13 0 3.954050 1.629970 -0.004613 3 35 0 1.288039 1.818685 -0.005311 4 35 0 0.779204 -1.633493 2.006396 5 17 0 3.650881 -0.549770 -0.001031 6 17 0 4.666765 2.249188 -1.867671 7 17 0 4.662598 2.253343 1.858693 8 17 0 0.853470 -1.560072 -1.865549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.510877 0.000000 3 Br 2.675662 2.672681 0.000000 4 Br 2.260229 4.977347 4.027829 0.000000 5 Cl 2.201864 2.200725 3.345537 3.667526 0.000000 6 Cl 4.829627 2.088631 3.881946 6.722851 3.514332 7 Cl 4.824846 2.088671 3.879572 5.496367 3.512775 8 Cl 2.090218 4.822141 3.881409 3.873353 3.510362 6 7 8 6 Cl 0.000000 7 Cl 3.726369 0.000000 8 Cl 5.389962 6.551455 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.355637 0.540481 -0.248086 2 13 0 2.060512 -0.266913 -0.313642 3 35 0 0.425361 0.272137 1.730602 4 35 0 -2.831816 -1.168332 -0.150689 5 17 0 0.307035 0.049118 -1.605396 6 17 0 3.402511 1.318832 -0.530043 7 17 0 2.546263 -2.297519 -0.256790 8 17 0 -1.840365 2.565476 -0.430977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324367 0.2638841 0.2336635 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9279450909 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39871707 A.U. after 11 cycles Convg = 0.3119D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4089. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.016722136 0.020872683 -0.002438440 2 13 -0.020552736 0.017273270 -0.000014647 3 35 0.012390620 -0.012171620 0.000017534 4 35 -0.001579588 -0.002488268 0.001654385 5 17 0.023766741 -0.023563798 0.000004822 6 17 0.001741538 0.000858003 0.001003287 7 17 0.001778258 0.000870738 -0.001003325 8 17 -0.000822699 -0.001651008 0.000776385 ------------------------------------------------------------------- Cartesian Forces: Max 0.023766741 RMS 0.010971448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019047752 RMS 0.006793389 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 8 9 10 11 DE= -2.86D-03 DEPred=-1.78D-03 R= 1.61D+00 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1519D+00 3.8075D-01 Trust test= 1.61D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05817 0.09312 0.10291 0.10667 0.16982 Eigenvalues --- 0.17088 0.17095 0.17773 0.17940 0.18040 Eigenvalues --- 0.18145 0.18769 0.20834 0.21021 0.27475 Eigenvalues --- 0.44912 1.26375 2.74991 RFO step: Lambda=-2.94796579D-03 EMin= 5.81683612D-02 Quartic linear search produced a step of 1.52957. Iteration 1 RMS(Cart)= 0.03671995 RMS(Int)= 0.00070921 Iteration 2 RMS(Cart)= 0.00108063 RMS(Int)= 0.00025217 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.05627 -0.01271 -0.01822 -0.06265 -0.08076 4.97550 R2 4.27121 0.00281 -0.02909 0.03945 0.01036 4.28158 R3 4.16092 0.01905 0.10262 0.00751 0.11001 4.27093 R4 3.94994 0.00011 0.01088 -0.00057 0.01030 3.96024 R5 5.05064 -0.01296 -0.01932 -0.06318 -0.08240 4.96823 R6 4.15877 0.01887 0.10257 0.00741 0.10985 4.26862 R7 3.94694 -0.00005 0.01196 -0.00197 0.00999 3.95693 R8 3.94702 -0.00003 0.01199 -0.00170 0.01028 3.95730 A1 1.90396 0.00051 -0.00874 0.00265 -0.00656 1.89741 A2 1.50159 0.00786 -0.02200 0.01322 -0.00898 1.49262 A3 1.89255 0.00052 -0.00657 0.00209 -0.00493 1.88762 A4 1.92946 -0.00057 -0.02084 -0.00234 -0.02342 1.90604 A5 2.19538 -0.00363 0.05106 -0.00582 0.04509 2.24047 A6 1.91492 -0.00055 -0.01826 -0.00272 -0.02116 1.89376 A7 1.50327 0.00795 -0.02180 0.01338 -0.00863 1.49464 A8 1.89570 0.00063 -0.00681 0.00291 -0.00435 1.89135 A9 1.89394 0.00070 -0.00888 0.00302 -0.00628 1.88765 A10 1.91995 -0.00050 -0.01867 -0.00223 -0.02107 1.89888 A11 1.91866 -0.00043 -0.02030 -0.00218 -0.02272 1.89594 A12 2.20373 -0.00399 0.05103 -0.00715 0.04373 2.24746 A13 1.43218 0.00117 0.04693 0.00438 0.05200 1.48419 A14 1.84614 -0.01698 -0.00313 -0.03099 -0.03440 1.81174 D1 1.92569 0.00210 -0.02937 0.00225 -0.02700 1.89870 D2 -0.00092 -0.00003 0.00104 0.00004 0.00109 0.00018 D3 -1.91159 -0.00206 0.02806 -0.00153 0.02647 -1.88512 D4 0.00115 0.00002 -0.00135 -0.00008 -0.00136 -0.00021 D5 -1.89973 -0.00342 0.01789 -0.00771 0.00985 -1.88988 D6 1.88912 0.00334 -0.01739 0.00671 -0.01036 1.87877 D7 0.00092 0.00003 -0.00104 -0.00004 -0.00110 -0.00018 D8 1.91760 0.00218 -0.02861 0.00221 -0.02634 1.89126 D9 -1.91432 -0.00219 0.02833 -0.00232 0.02590 -1.88842 D10 -0.00115 -0.00002 0.00135 0.00008 0.00136 0.00021 D11 -1.89332 -0.00354 0.01788 -0.00775 0.00981 -1.88351 D12 1.88908 0.00357 -0.01744 0.00800 -0.00914 1.87994 Item Value Threshold Converged? Maximum Force 0.019048 0.000450 NO RMS Force 0.006793 0.000300 NO Maximum Displacement 0.080911 0.001800 NO RMS Displacement 0.036674 0.001200 NO Predicted change in Energy=-2.840334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.440460 -0.854741 -0.000089 2 13 0 3.956649 1.658339 -0.004860 3 35 0 1.330201 1.775869 -0.004286 4 35 0 0.780986 -1.606699 2.032915 5 17 0 3.684267 -0.584031 -0.000778 6 17 0 4.643205 2.251187 -1.892095 7 17 0 4.636817 2.253037 1.884323 8 17 0 0.852114 -1.535906 -1.892626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556234 0.000000 3 Br 2.632923 2.629077 0.000000 4 Br 2.265712 4.989773 3.986676 0.000000 5 Cl 2.260078 2.258857 3.333282 3.689281 0.000000 6 Cl 4.846034 2.093916 3.842622 6.723520 3.540495 7 Cl 4.840040 2.094113 3.837739 5.457753 3.536936 8 Cl 2.095670 4.837871 3.842167 3.926823 3.536417 6 7 8 6 Cl 0.000000 7 Cl 3.776424 0.000000 8 Cl 5.358586 6.553275 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.373534 0.566021 -0.222868 2 13 0 2.079889 -0.280460 -0.287198 3 35 0 0.418485 0.250201 1.680079 4 35 0 -2.828037 -1.169521 -0.146960 5 17 0 0.308874 0.064498 -1.646221 6 17 0 3.404950 1.328877 -0.483998 7 17 0 2.503768 -2.330853 -0.248133 8 17 0 -1.796903 2.611826 -0.388018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311756 0.2672101 0.2332378 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 786.7909863771 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40297266 A.U. after 11 cycles Convg = 0.7119D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4079. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003239255 0.019869535 -0.002734642 2 13 -0.019528708 0.003731685 0.000111455 3 35 0.008292047 -0.008083032 -0.000081934 4 35 -0.001982157 -0.002539292 -0.000255793 5 17 0.014140058 -0.013938635 -0.000049979 6 17 0.001736028 0.001284081 0.003233823 7 17 0.001823632 0.001325521 -0.003266786 8 17 -0.001241645 -0.001649862 0.003043856 ------------------------------------------------------------------- Cartesian Forces: Max 0.019869535 RMS 0.007613730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015049340 RMS 0.005358339 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.26D-03 DEPred=-2.84D-03 R= 1.50D+00 SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.1519D+00 6.7853D-01 Trust test= 1.50D+00 RLast= 2.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05023 0.09241 0.10321 0.10698 0.17088 Eigenvalues --- 0.17093 0.17108 0.17701 0.17821 0.17978 Eigenvalues --- 0.18041 0.18269 0.20985 0.21102 0.27631 Eigenvalues --- 0.36232 1.26906 2.74893 RFO step: Lambda=-2.75475387D-03 EMin= 5.02309746D-02 Quartic linear search produced a step of 0.77564. Iteration 1 RMS(Cart)= 0.03556765 RMS(Int)= 0.00068195 Iteration 2 RMS(Cart)= 0.00125104 RMS(Int)= 0.00012308 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00012308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.97550 -0.01039 -0.06264 -0.04842 -0.11113 4.86437 R2 4.28158 0.00119 0.00804 -0.01438 -0.00634 4.27523 R3 4.27093 0.00823 0.08533 0.00134 0.08674 4.35767 R4 3.96024 -0.00186 0.00799 -0.00167 0.00632 3.96656 R5 4.96823 -0.01062 -0.06391 -0.04862 -0.11260 4.85563 R6 4.26862 0.00806 0.08521 0.00137 0.08665 4.35527 R7 3.95693 -0.00198 0.00775 -0.00094 0.00681 3.96373 R8 3.95730 -0.00198 0.00798 -0.00103 0.00695 3.96425 A1 1.89741 0.00091 -0.00509 0.00438 -0.00082 1.89659 A2 1.49262 0.00920 -0.00696 0.02389 0.01692 1.50954 A3 1.88762 0.00079 -0.00382 0.00448 0.00051 1.88813 A4 1.90604 0.00053 -0.01817 0.00138 -0.01696 1.88907 A5 2.24047 -0.00605 0.03497 -0.01971 0.01501 2.25548 A6 1.89376 0.00048 -0.01641 0.00242 -0.01412 1.87964 A7 1.49464 0.00929 -0.00669 0.02398 0.01727 1.51190 A8 1.89135 0.00088 -0.00337 0.00435 0.00084 1.89219 A9 1.88765 0.00110 -0.00487 0.00490 -0.00007 1.88758 A10 1.89888 0.00051 -0.01634 0.00203 -0.01443 1.88445 A11 1.89594 0.00070 -0.01762 0.00248 -0.01532 1.88063 A12 2.24746 -0.00641 0.03392 -0.02048 0.01319 2.26065 A13 1.48419 -0.00344 0.04034 -0.00927 0.03077 1.51496 A14 1.81174 -0.01505 -0.02668 -0.03860 -0.06497 1.74678 D1 1.89870 0.00358 -0.02094 0.00961 -0.01132 1.88738 D2 0.00018 -0.00006 0.00085 0.00010 0.00099 0.00117 D3 -1.88512 -0.00351 0.02053 -0.01018 0.01039 -1.87473 D4 -0.00021 0.00007 -0.00105 -0.00011 -0.00111 -0.00132 D5 -1.88988 -0.00405 0.00764 -0.01294 -0.00524 -1.89512 D6 1.87877 0.00392 -0.00803 0.01247 0.00441 1.88318 D7 -0.00018 0.00006 -0.00085 -0.00010 -0.00099 -0.00117 D8 1.89126 0.00363 -0.02043 0.00996 -0.01052 1.88074 D9 -1.88842 -0.00368 0.02009 -0.01052 0.00956 -1.87885 D10 0.00021 -0.00007 0.00105 0.00011 0.00111 0.00133 D11 -1.88351 -0.00411 0.00761 -0.01253 -0.00489 -1.88839 D12 1.87994 0.00418 -0.00709 0.01325 0.00609 1.88603 Item Value Threshold Converged? Maximum Force 0.015049 0.000450 NO RMS Force 0.005358 0.000300 NO Maximum Displacement 0.090623 0.001800 NO RMS Displacement 0.035872 0.001200 NO Predicted change in Energy=-2.167663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.433818 -0.833932 -0.000220 2 13 0 3.934167 1.663738 -0.004418 3 35 0 1.365790 1.739281 -0.002801 4 35 0 0.787263 -1.573324 2.037798 5 17 0 3.730939 -0.631987 0.000753 6 17 0 4.613060 2.249054 -1.900754 7 17 0 4.606394 2.250618 1.894107 8 17 0 0.853268 -1.506392 -1.901962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.534137 0.000000 3 Br 2.574114 2.569489 0.000000 4 Br 2.262355 4.955020 3.933458 0.000000 5 Cl 2.305981 2.304709 3.349157 3.701472 0.000000 6 Cl 4.819172 2.097517 3.795637 6.690253 3.562900 7 Cl 4.813333 2.097789 3.789623 5.406380 3.558177 8 Cl 2.099015 4.810648 3.795245 3.940882 3.558917 6 7 8 6 Cl 0.000000 7 Cl 3.794867 0.000000 8 Cl 5.314076 6.527727 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.362299 0.575018 -0.198867 2 13 0 2.065177 -0.284547 -0.259555 3 35 0 0.410428 0.234900 1.636296 4 35 0 -2.809934 -1.162485 -0.138154 5 17 0 0.307439 0.070730 -1.707249 6 17 0 3.391048 1.330404 -0.442798 7 17 0 2.464993 -2.343700 -0.232081 8 17 0 -1.760816 2.630177 -0.351725 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5332020 0.2720008 0.2355792 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 785.9381682328 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630930 A.U. after 10 cycles Convg = 0.7197D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4086. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.005563010 0.015580432 -0.004320495 2 13 -0.014557455 -0.004606361 0.000166053 3 35 0.004171622 -0.003915539 -0.000189751 4 35 -0.002823315 -0.003050372 0.000560597 5 17 0.005989392 -0.005660027 -0.000155581 6 17 0.001518686 0.001525874 0.004255477 7 17 0.001634153 0.001582169 -0.004292143 8 17 -0.001496094 -0.001456175 0.003975843 ------------------------------------------------------------------- Cartesian Forces: Max 0.015580432 RMS 0.005440313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010355387 RMS 0.004255093 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.34D-03 DEPred=-2.17D-03 R= 1.54D+00 SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.1519D+00 6.5638D-01 Trust test= 1.54D+00 RLast= 2.19D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04267 0.09427 0.10233 0.10737 0.17075 Eigenvalues --- 0.17088 0.17093 0.17413 0.17839 0.17916 Eigenvalues --- 0.18038 0.18241 0.20932 0.21052 0.26030 Eigenvalues --- 0.32847 1.27018 2.74071 RFO step: Lambda=-1.89862429D-03 EMin= 4.26684627D-02 Quartic linear search produced a step of 0.76550. Iteration 1 RMS(Cart)= 0.03266395 RMS(Int)= 0.00075580 Iteration 2 RMS(Cart)= 0.00091603 RMS(Int)= 0.00037054 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00037054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86437 -0.00667 -0.08507 -0.01719 -0.10256 4.76181 R2 4.27523 0.00231 -0.00486 0.01903 0.01417 4.28940 R3 4.35767 0.00121 0.06640 -0.01029 0.05643 4.41410 R4 3.96656 -0.00272 0.00484 -0.00497 -0.00013 3.96643 R5 4.85563 -0.00692 -0.08620 -0.01722 -0.10371 4.75192 R6 4.35527 0.00094 0.06633 -0.01033 0.05632 4.41159 R7 3.96373 -0.00293 0.00521 -0.00530 -0.00009 3.96365 R8 3.96425 -0.00292 0.00532 -0.00531 0.00001 3.96425 A1 1.89659 0.00126 -0.00063 0.00652 0.00590 1.90249 A2 1.50954 0.00766 0.01295 0.02033 0.03328 1.54282 A3 1.88813 0.00090 0.00039 0.00493 0.00527 1.89340 A4 1.88907 0.00154 -0.01299 0.00868 -0.00461 1.88447 A5 2.25548 -0.00699 0.01149 -0.02916 -0.01789 2.23759 A6 1.87964 0.00125 -0.01081 0.00776 -0.00331 1.87633 A7 1.51190 0.00779 0.01322 0.02039 0.03361 1.54552 A8 1.89219 0.00102 0.00064 0.00531 0.00590 1.89809 A9 1.88758 0.00135 -0.00006 0.00648 0.00639 1.89397 A10 1.88445 0.00133 -0.01105 0.00792 -0.00342 1.88103 A11 1.88063 0.00160 -0.01173 0.00883 -0.00321 1.87741 A12 2.26065 -0.00728 0.01010 -0.02962 -0.01975 2.24090 A13 1.51496 -0.00509 0.02356 -0.01676 0.00544 1.52040 A14 1.74678 -0.01036 -0.04973 -0.02396 -0.07233 1.67445 D1 1.88738 0.00415 -0.00866 0.01589 0.00737 1.89475 D2 0.00117 -0.00011 0.00076 -0.00040 0.00040 0.00157 D3 -1.87473 -0.00395 0.00796 -0.01537 -0.00752 -1.88224 D4 -0.00132 0.00013 -0.00085 0.00046 -0.00037 -0.00169 D5 -1.89512 -0.00378 -0.00401 -0.01346 -0.01728 -1.91240 D6 1.88318 0.00354 0.00337 0.01235 0.01560 1.89878 D7 -0.00117 0.00011 -0.00076 0.00040 -0.00040 -0.00157 D8 1.88074 0.00413 -0.00806 0.01573 0.00780 1.88854 D9 -1.87885 -0.00416 0.00732 -0.01581 -0.00865 -1.88750 D10 0.00133 -0.00013 0.00085 -0.00046 0.00037 0.00170 D11 -1.88839 -0.00377 -0.00374 -0.01297 -0.01659 -1.90498 D12 1.88603 0.00383 0.00466 0.01319 0.01770 1.90373 Item Value Threshold Converged? Maximum Force 0.010355 0.000450 NO RMS Force 0.004255 0.000300 NO Maximum Displacement 0.092068 0.001800 NO RMS Displacement 0.032935 0.001200 NO Predicted change in Energy=-1.741514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.446931 -0.800913 -0.001388 2 13 0 3.901064 1.650969 -0.004710 3 35 0 1.387355 1.718223 -0.003311 4 35 0 0.782630 -1.554436 2.034084 5 17 0 3.779659 -0.680378 0.000830 6 17 0 4.590633 2.251760 -1.892283 7 17 0 4.584700 2.253905 1.884693 8 17 0 0.851727 -1.482074 -1.895412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469078 0.000000 3 Br 2.519841 2.514608 0.000000 4 Br 2.269854 4.914868 3.902174 0.000000 5 Cl 2.335841 2.334512 3.387686 3.725624 0.000000 6 Cl 4.772542 2.097472 3.756843 6.663660 3.583154 7 Cl 4.768103 2.097793 3.751603 5.383448 3.578693 8 Cl 2.098947 4.763314 3.756174 3.930769 3.579279 6 7 8 6 Cl 0.000000 7 Cl 3.776981 0.000000 8 Cl 5.284027 6.494753 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.328993 0.573516 -0.184037 2 13 0 2.032581 -0.281593 -0.239765 3 35 0 0.406947 0.228666 1.609615 4 35 0 -2.803408 -1.151331 -0.127104 5 17 0 0.307647 0.070515 -1.772920 6 17 0 3.379755 1.316645 -0.413399 7 17 0 2.446927 -2.337898 -0.214051 8 17 0 -1.738477 2.627108 -0.327774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5367998 0.2747904 0.2381092 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 786.7589751546 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4091. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40869111 A.U. after 10 cycles Convg = 0.7106D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4091. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.008781660 0.008102630 -0.002549175 2 13 -0.007410563 -0.008256211 0.000206348 3 35 0.000640942 -0.000560639 -0.000177771 4 35 -0.002207615 -0.002130651 -0.000769963 5 17 -0.000852778 0.001095092 -0.000160986 6 17 0.001195203 0.001437862 0.003694969 7 17 0.001289631 0.001482321 -0.003760587 8 17 -0.001436481 -0.001170405 0.003517165 ------------------------------------------------------------------- Cartesian Forces: Max 0.008781660 RMS 0.003742006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006364600 RMS 0.002982073 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.38D-03 DEPred=-1.74D-03 R= 1.37D+00 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.1519D+00 5.8180D-01 Trust test= 1.37D+00 RLast= 1.94D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04516 0.09081 0.10452 0.10769 0.16410 Eigenvalues --- 0.16908 0.17088 0.17104 0.18115 0.18163 Eigenvalues --- 0.18227 0.18541 0.20717 0.20901 0.23427 Eigenvalues --- 0.29113 1.26775 2.72819 RFO step: Lambda=-1.15945596D-03 EMin= 4.51616637D-02 Quartic linear search produced a step of 0.54152. Iteration 1 RMS(Cart)= 0.02399770 RMS(Int)= 0.00049307 Iteration 2 RMS(Cart)= 0.00038017 RMS(Int)= 0.00029950 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76181 -0.00253 -0.05554 0.00663 -0.04908 4.71272 R2 4.28940 0.00066 0.00767 -0.00550 0.00217 4.29157 R3 4.41410 -0.00323 0.03056 -0.02286 0.00788 4.42198 R4 3.96643 -0.00239 -0.00007 -0.00375 -0.00382 3.96261 R5 4.75192 -0.00260 -0.05616 0.00699 -0.04934 4.70258 R6 4.41159 -0.00343 0.03050 -0.02285 0.00784 4.41943 R7 3.96365 -0.00252 -0.00005 -0.00368 -0.00372 3.95992 R8 3.96425 -0.00254 0.00000 -0.00396 -0.00395 3.96030 A1 1.90249 0.00129 0.00319 0.00648 0.00940 1.91189 A2 1.54282 0.00423 0.01802 0.01228 0.03014 1.57295 A3 1.89340 0.00096 0.00285 0.00554 0.00811 1.90151 A4 1.88447 0.00188 -0.00250 0.01041 0.00752 1.89199 A5 2.23759 -0.00621 -0.00969 -0.02936 -0.03914 2.19845 A6 1.87633 0.00163 -0.00179 0.00981 0.00764 1.88397 A7 1.54552 0.00430 0.01820 0.01224 0.03028 1.57580 A8 1.89809 0.00104 0.00320 0.00552 0.00843 1.90652 A9 1.89397 0.00133 0.00346 0.00660 0.00976 1.90373 A10 1.88103 0.00165 -0.00185 0.00959 0.00735 1.88838 A11 1.87741 0.00190 -0.00174 0.01054 0.00838 1.88580 A12 2.24090 -0.00636 -0.01070 -0.02937 -0.04015 2.20075 A13 1.52040 -0.00416 0.00295 -0.01809 -0.01581 1.50459 A14 1.67445 -0.00437 -0.03917 -0.00644 -0.04461 1.62984 D1 1.89475 0.00350 0.00399 0.01551 0.01979 1.91454 D2 0.00157 -0.00010 0.00021 -0.00044 -0.00024 0.00133 D3 -1.88224 -0.00335 -0.00407 -0.01545 -0.01979 -1.90203 D4 -0.00169 0.00011 -0.00020 0.00047 0.00028 -0.00141 D5 -1.91240 -0.00282 -0.00936 -0.01135 -0.02087 -1.93327 D6 1.89878 0.00262 0.00845 0.01104 0.01967 1.91845 D7 -0.00157 0.00010 -0.00021 0.00044 0.00024 -0.00133 D8 1.88854 0.00344 0.00422 0.01535 0.01986 1.90840 D9 -1.88750 -0.00349 -0.00468 -0.01546 -0.02045 -1.90795 D10 0.00170 -0.00011 0.00020 -0.00047 -0.00028 0.00142 D11 -1.90498 -0.00277 -0.00898 -0.01115 -0.02031 -1.92529 D12 1.90373 0.00284 0.00959 0.01133 0.02111 1.92484 Item Value Threshold Converged? Maximum Force 0.006365 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.050646 0.001800 NO RMS Displacement 0.024062 0.001200 NO Predicted change in Energy=-9.504182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.467461 -0.775366 -0.000955 2 13 0 3.875766 1.631062 -0.004662 3 35 0 1.388761 1.717256 -0.003688 4 35 0 0.771399 -1.555202 2.015180 5 17 0 3.806460 -0.706563 0.001073 6 17 0 4.587617 2.260022 -1.872496 7 17 0 4.583766 2.264223 1.863440 8 17 0 0.843469 -1.478375 -1.875389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.404533 0.000000 3 Br 2.493866 2.488498 0.000000 4 Br 2.271001 4.885605 3.894349 0.000000 5 Cl 2.340011 2.338660 3.423476 3.740108 0.000000 6 Cl 4.738314 2.095502 3.744291 6.650826 3.594593 7 Cl 4.735655 2.095701 3.740775 5.398627 3.591405 8 Cl 2.096924 4.728958 3.743349 3.891995 3.591116 6 7 8 6 Cl 0.000000 7 Cl 3.735940 0.000000 8 Cl 5.290961 6.478866 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.299485 0.556927 -0.182604 2 13 0 2.003338 -0.267383 -0.234682 3 35 0 0.406036 0.230620 1.607393 4 35 0 -2.801362 -1.145407 -0.120351 5 17 0 0.307703 0.064959 -1.810658 6 17 0 3.373468 1.308918 -0.405400 7 17 0 2.469421 -2.310360 -0.203480 8 17 0 -1.757279 2.598453 -0.322917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5418032 0.2745088 0.2396588 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 788.3002787308 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524089. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41002080 A.U. after 10 cycles Convg = 0.7556D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.007745439 0.003063796 -0.001692980 2 13 -0.002463096 -0.007359492 0.000158369 3 35 -0.000403262 0.000403050 -0.000134137 4 35 -0.001604039 -0.001485154 -0.000343539 5 17 -0.003878919 0.004096620 -0.000142163 6 17 0.000788174 0.001019279 0.002302714 7 17 0.000846976 0.001042304 -0.002357122 8 17 -0.001031274 -0.000780403 0.002208858 ------------------------------------------------------------------- Cartesian Forces: Max 0.007745439 RMS 0.002817070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004513130 RMS 0.001943957 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.33D-03 DEPred=-9.50D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1519D+00 3.8020D-01 Trust test= 1.40D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04668 0.08026 0.10317 0.10778 0.15572 Eigenvalues --- 0.16642 0.17088 0.17098 0.18375 0.18418 Eigenvalues --- 0.18457 0.18919 0.19885 0.20463 0.20746 Eigenvalues --- 0.28687 1.26352 2.71771 RFO step: Lambda=-6.17129276D-04 EMin= 4.66825863D-02 Quartic linear search produced a step of 0.74828. Iteration 1 RMS(Cart)= 0.02385074 RMS(Int)= 0.00051722 Iteration 2 RMS(Cart)= 0.00040843 RMS(Int)= 0.00028726 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71272 -0.00037 -0.03673 0.01061 -0.02618 4.68655 R2 4.29157 0.00070 0.00162 0.00770 0.00933 4.30090 R3 4.42198 -0.00432 0.00590 -0.03133 -0.02538 4.39660 R4 3.96261 -0.00141 -0.00286 -0.00134 -0.00420 3.95841 R5 4.70258 -0.00036 -0.03692 0.01106 -0.02592 4.67666 R6 4.41943 -0.00451 0.00587 -0.03134 -0.02541 4.39401 R7 3.95992 -0.00148 -0.00279 -0.00131 -0.00409 3.95583 R8 3.96030 -0.00150 -0.00296 -0.00148 -0.00444 3.95586 A1 1.91189 0.00106 0.00704 0.00494 0.01152 1.92341 A2 1.57295 0.00108 0.02255 -0.00246 0.01983 1.59279 A3 1.90151 0.00080 0.00607 0.00395 0.00959 1.91110 A4 1.89199 0.00161 0.00563 0.00949 0.01469 1.90668 A5 2.19845 -0.00420 -0.02929 -0.01872 -0.04802 2.15043 A6 1.88397 0.00140 0.00572 0.00839 0.01372 1.89769 A7 1.57580 0.00112 0.02266 -0.00255 0.01985 1.59565 A8 1.90652 0.00086 0.00631 0.00402 0.00990 1.91642 A9 1.90373 0.00105 0.00730 0.00474 0.01158 1.91532 A10 1.88838 0.00140 0.00550 0.00833 0.01343 1.90180 A11 1.88580 0.00157 0.00627 0.00902 0.01486 1.90066 A12 2.20075 -0.00423 -0.03005 -0.01822 -0.04827 2.15248 A13 1.50459 -0.00195 -0.01183 -0.00699 -0.01882 1.48577 A14 1.62984 -0.00025 -0.03338 0.01200 -0.02086 1.60898 D1 1.91454 0.00218 0.01481 0.00938 0.02452 1.93906 D2 0.00133 -0.00008 -0.00018 -0.00048 -0.00068 0.00065 D3 -1.90203 -0.00206 -0.01481 -0.00899 -0.02410 -1.92613 D4 -0.00141 0.00009 0.00021 0.00050 0.00073 -0.00069 D5 -1.93327 -0.00163 -0.01562 -0.00508 -0.02106 -1.95433 D6 1.91845 0.00148 0.01472 0.00484 0.01991 1.93836 D7 -0.00133 0.00008 0.00018 0.00048 0.00068 -0.00065 D8 1.90840 0.00210 0.01486 0.00893 0.02411 1.93251 D9 -1.90795 -0.00213 -0.01531 -0.00879 -0.02444 -1.93239 D10 0.00142 -0.00009 -0.00021 -0.00050 -0.00073 0.00069 D11 -1.92529 -0.00157 -0.01520 -0.00493 -0.02047 -1.94576 D12 1.92484 0.00161 0.01579 0.00476 0.02093 1.94577 Item Value Threshold Converged? Maximum Force 0.004513 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.050271 0.001800 NO RMS Displacement 0.023977 0.001200 NO Predicted change in Energy=-6.237635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.488256 -0.757450 -0.000498 2 13 0 3.858867 1.611679 -0.004855 3 35 0 1.386477 1.720471 -0.004688 4 35 0 0.752538 -1.570963 1.993694 5 17 0 3.814412 -0.713101 0.000597 6 17 0 4.597740 2.273676 -1.848189 7 17 0 4.596107 2.280089 1.836838 8 17 0 0.830302 -1.487345 -1.850395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.351505 0.000000 3 Br 2.480014 2.474783 0.000000 4 Br 2.275937 4.875725 3.902429 0.000000 5 Cl 2.326579 2.325212 3.437611 3.752791 0.000000 6 Cl 4.719171 2.093336 3.743895 6.657845 3.598951 7 Cl 4.718175 2.093353 3.742474 5.443182 3.597501 8 Cl 2.094701 4.709796 3.742466 3.845785 3.595906 6 7 8 6 Cl 0.000000 7 Cl 3.685033 0.000000 8 Cl 5.323427 6.478467 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.275082 0.536890 -0.187177 2 13 0 1.982256 -0.250472 -0.236134 3 35 0 0.407423 0.236214 1.609831 4 35 0 -2.809703 -1.142327 -0.116051 5 17 0 0.309889 0.058510 -1.821798 6 17 0 3.376545 1.301608 -0.406602 7 17 0 2.513745 -2.274849 -0.196846 8 17 0 -1.795090 2.561231 -0.326476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5490002 0.2722859 0.2398029 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.1054752851 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524075. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41081975 A.U. after 10 cycles Convg = 0.7914D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.003972336 -0.000643201 -0.000031887 2 13 0.000768048 -0.004020523 0.000068376 3 35 -0.000761871 0.000667076 -0.000046986 4 35 -0.000478178 -0.000399460 -0.000583628 5 17 -0.003744070 0.003863132 -0.000064860 6 17 0.000347991 0.000447817 0.000660102 7 17 0.000369762 0.000448383 -0.000683965 8 17 -0.000474017 -0.000363223 0.000682847 ------------------------------------------------------------------- Cartesian Forces: Max 0.004020523 RMS 0.001658837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003235279 RMS 0.001055920 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -7.99D-04 DEPred=-6.24D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.1519D+00 3.5902D-01 Trust test= 1.28D+00 RLast= 1.20D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04792 0.06192 0.10245 0.10781 0.13353 Eigenvalues --- 0.16403 0.17088 0.17098 0.18564 0.18614 Eigenvalues --- 0.18643 0.18749 0.19233 0.20234 0.20605 Eigenvalues --- 0.29118 1.25908 2.71001 RFO step: Lambda=-2.60794974D-04 EMin= 4.79217891D-02 Quartic linear search produced a step of 0.42668. Iteration 1 RMS(Cart)= 0.01581640 RMS(Int)= 0.00014747 Iteration 2 RMS(Cart)= 0.00014286 RMS(Int)= 0.00008537 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68655 0.00078 -0.01117 0.01924 0.00807 4.69461 R2 4.30090 -0.00021 0.00398 -0.00379 0.00019 4.30109 R3 4.39660 -0.00312 -0.01083 -0.02321 -0.03403 4.36256 R4 3.95841 -0.00033 -0.00179 0.00027 -0.00153 3.95688 R5 4.67666 0.00088 -0.01106 0.01966 0.00860 4.68526 R6 4.39401 -0.00324 -0.01084 -0.02320 -0.03404 4.35998 R7 3.95583 -0.00032 -0.00175 0.00040 -0.00134 3.95449 R8 3.95586 -0.00033 -0.00189 0.00034 -0.00155 3.95431 A1 1.92341 0.00061 0.00492 0.00162 0.00639 1.92980 A2 1.59279 -0.00085 0.00846 -0.00712 0.00126 1.59404 A3 1.91110 0.00051 0.00409 0.00142 0.00538 1.91647 A4 1.90668 0.00088 0.00627 0.00494 0.01109 1.91777 A5 2.15043 -0.00167 -0.02049 -0.00542 -0.02590 2.12453 A6 1.89769 0.00079 0.00586 0.00432 0.01008 1.90777 A7 1.59565 -0.00084 0.00847 -0.00723 0.00115 1.59680 A8 1.91642 0.00051 0.00422 0.00124 0.00533 1.92175 A9 1.91532 0.00058 0.00494 0.00144 0.00624 1.92156 A10 1.90180 0.00075 0.00573 0.00418 0.00981 1.91161 A11 1.90066 0.00082 0.00634 0.00440 0.01062 1.91128 A12 2.15248 -0.00157 -0.02060 -0.00457 -0.02516 2.12732 A13 1.48577 -0.00009 -0.00803 -0.00246 -0.01043 1.47534 A14 1.60898 0.00177 -0.00890 0.01682 0.00802 1.61700 D1 1.93906 0.00068 0.01046 0.00249 0.01305 1.95210 D2 0.00065 -0.00003 -0.00029 -0.00024 -0.00053 0.00011 D3 -1.92613 -0.00063 -0.01028 -0.00234 -0.01270 -1.93883 D4 -0.00069 0.00003 0.00031 0.00024 0.00057 -0.00012 D5 -1.95433 -0.00044 -0.00898 0.00044 -0.00867 -1.96300 D6 1.93836 0.00039 0.00849 -0.00022 0.00839 1.94675 D7 -0.00065 0.00003 0.00029 0.00024 0.00054 -0.00011 D8 1.93251 0.00059 0.01029 0.00208 0.01245 1.94495 D9 -1.93239 -0.00061 -0.01043 -0.00188 -0.01240 -1.94479 D10 0.00069 -0.00003 -0.00031 -0.00024 -0.00057 0.00012 D11 -1.94576 -0.00039 -0.00874 0.00049 -0.00836 -1.95412 D12 1.94577 0.00040 0.00893 -0.00073 0.00833 1.95410 Item Value Threshold Converged? Maximum Force 0.003235 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.029963 0.001800 NO RMS Displacement 0.015821 0.001200 NO Predicted change in Energy=-2.124441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.496403 -0.755583 0.000379 2 13 0 3.857628 1.604340 -0.004826 3 35 0 1.381283 1.726025 -0.005030 4 35 0 0.741372 -1.586819 1.980108 5 17 0 3.804357 -0.702240 0.000462 6 17 0 4.611390 2.282387 -1.835449 7 17 0 4.611059 2.290104 1.822950 8 17 0 0.821207 -1.501157 -1.836090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.338359 0.000000 3 Br 2.484283 2.479333 0.000000 4 Br 2.276039 4.882060 3.914741 0.000000 5 Cl 2.308570 2.307201 3.430421 3.752780 0.000000 6 Cl 4.722569 2.092626 3.754139 6.671302 3.595812 7 Cl 4.722187 2.092533 3.753817 5.479937 3.595324 8 Cl 2.093893 4.713543 3.752488 3.817994 3.593101 6 7 8 6 Cl 0.000000 7 Cl 3.658407 0.000000 8 Cl 5.355435 6.490393 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.269989 0.524364 -0.193028 2 13 0 1.979193 -0.240577 -0.241253 3 35 0 0.408963 0.241173 1.616000 4 35 0 -2.817060 -1.143285 -0.116411 5 17 0 0.311399 0.054544 -1.807951 6 17 0 3.382880 1.301688 -0.414932 7 17 0 2.548585 -2.253678 -0.197528 8 17 0 -1.827350 2.537723 -0.334879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533814 0.2701255 0.2390326 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9976182192 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524075. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41107192 A.U. after 10 cycles Convg = 0.6506D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000663573 -0.000524184 0.000196531 2 13 0.000562924 -0.000747531 -0.000003659 3 35 0.000077737 -0.000145586 -0.000005883 4 35 -0.000044031 -0.000053832 -0.000123391 5 17 -0.001333831 0.001424426 -0.000019541 6 17 0.000085926 0.000081722 -0.000073400 7 17 0.000092840 0.000073263 0.000080221 8 17 -0.000105139 -0.000108277 -0.000050878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424426 RMS 0.000480905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001158136 RMS 0.000395595 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 Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -2.52D-04 DEPred=-2.12D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 7.37D-02 DXNew= 2.1519D+00 2.2125D-01 Trust test= 1.19D+00 RLast= 7.37D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04371 0.06160 0.10016 0.10756 0.10867 Eigenvalues --- 0.16329 0.17088 0.17098 0.18593 0.18643 Eigenvalues --- 0.18654 0.18681 0.19243 0.20161 0.20566 Eigenvalues --- 0.29109 1.25724 2.70923 RFO step: Lambda=-3.00173726D-05 EMin= 4.37093060D-02 Quartic linear search produced a step of 0.23946. Iteration 1 RMS(Cart)= 0.00541428 RMS(Int)= 0.00001470 Iteration 2 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69461 0.00018 0.00193 0.00094 0.00287 4.69748 R2 4.30109 -0.00007 0.00005 0.00027 0.00031 4.30140 R3 4.36256 -0.00084 -0.00815 -0.00440 -0.01255 4.35002 R4 3.95688 0.00012 -0.00037 0.00106 0.00069 3.95757 R5 4.68526 0.00024 0.00206 0.00102 0.00308 4.68834 R6 4.35998 -0.00092 -0.00815 -0.00442 -0.01256 4.34742 R7 3.95449 0.00012 -0.00032 0.00101 0.00069 3.95518 R8 3.95431 0.00013 -0.00037 0.00107 0.00070 3.95502 A1 1.92980 0.00025 0.00153 0.00001 0.00153 1.93133 A2 1.59404 -0.00086 0.00030 -0.00598 -0.00568 1.58837 A3 1.91647 0.00022 0.00129 -0.00002 0.00126 1.91773 A4 1.91777 0.00026 0.00266 0.00018 0.00283 1.92059 A5 2.12453 -0.00024 -0.00620 0.00331 -0.00290 2.12163 A6 1.90777 0.00022 0.00241 -0.00003 0.00238 1.91015 A7 1.59680 -0.00086 0.00028 -0.00601 -0.00573 1.59107 A8 1.92175 0.00020 0.00128 -0.00008 0.00119 1.92294 A9 1.92156 0.00021 0.00149 -0.00020 0.00129 1.92285 A10 1.91161 0.00020 0.00235 -0.00006 0.00228 1.91389 A11 1.91128 0.00020 0.00254 -0.00018 0.00236 1.91364 A12 2.12732 -0.00014 -0.00602 0.00382 -0.00221 2.12511 A13 1.47534 0.00056 -0.00250 0.00438 0.00186 1.47720 A14 1.61700 0.00116 0.00192 0.00760 0.00955 1.62655 D1 1.95210 -0.00004 0.00312 -0.00228 0.00085 1.95295 D2 0.00011 -0.00001 -0.00013 0.00000 -0.00013 -0.00002 D3 -1.93883 0.00006 -0.00304 0.00240 -0.00065 -1.93948 D4 -0.00012 0.00001 0.00014 0.00000 0.00014 0.00002 D5 -1.96300 0.00004 -0.00208 0.00236 0.00028 -1.96272 D6 1.94675 -0.00006 0.00201 -0.00233 -0.00032 1.94643 D7 -0.00011 0.00001 0.00013 0.00000 0.00013 0.00002 D8 1.94495 -0.00009 0.00298 -0.00250 0.00048 1.94543 D9 -1.94479 0.00010 -0.00297 0.00265 -0.00033 -1.94512 D10 0.00012 -0.00001 -0.00014 0.00000 -0.00014 -0.00002 D11 -1.95412 0.00008 -0.00200 0.00245 0.00045 -1.95368 D12 1.95410 -0.00008 0.00199 -0.00260 -0.00060 1.95350 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.015360 0.001800 NO RMS Displacement 0.005407 0.001200 NO Predicted change in Energy=-2.508189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.495485 -0.758308 0.000655 2 13 0 3.860599 1.605543 -0.004864 3 35 0 1.382512 1.724916 -0.005082 4 35 0 0.738578 -1.591994 1.978827 5 17 0 3.796520 -0.694112 0.000410 6 17 0 4.616201 2.284651 -1.834750 7 17 0 4.616050 2.292525 1.822046 8 17 0 0.818755 -1.506164 -1.834738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.343888 0.000000 3 Br 2.485799 2.480961 0.000000 4 Br 2.276205 4.889406 3.918219 0.000000 5 Cl 2.301931 2.300553 3.417479 3.751178 0.000000 6 Cl 4.729395 2.092990 3.757357 6.678900 3.593427 7 Cl 4.728950 2.092905 3.757173 5.490797 3.593046 8 Cl 2.094258 4.720591 3.755708 3.815373 3.590862 6 7 8 6 Cl 0.000000 7 Cl 3.656805 0.000000 8 Cl 5.365713 6.497812 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.272664 0.522798 -0.193898 2 13 0 1.982889 -0.239181 -0.242354 3 35 0 0.409401 0.241442 1.614607 4 35 0 -2.820346 -1.144522 -0.117525 5 17 0 0.312308 0.055132 -1.796408 6 17 0 3.386513 1.303553 -0.416761 7 17 0 2.557128 -2.251304 -0.199184 8 17 0 -1.835353 2.535018 -0.336271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546970 0.2695722 0.2384702 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.0907663801 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524075. SCF Done: E(RB3LYP) = -2352.41109796 A.U. after 8 cycles Convg = 0.1819D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000263906 -0.000123946 0.000120732 2 13 0.000166608 0.000197193 -0.000009156 3 35 -0.000056833 0.000000427 0.000001957 4 35 0.000023391 -0.000010944 -0.000126324 5 17 0.000088048 -0.000013518 -0.000005661 6 17 0.000029088 0.000004737 0.000006313 7 17 0.000032248 -0.000007408 -0.000000647 8 17 -0.000018645 -0.000046540 0.000012787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263906 RMS 0.000091017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000184723 RMS 0.000088610 Search for a local minimum. Step number 18 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.60D-05 DEPred=-2.51D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 2.33D-02 DXNew= 2.1519D+00 6.9789D-02 Trust test= 1.04D+00 RLast= 2.33D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04764 0.05953 0.10149 0.10416 0.10779 Eigenvalues --- 0.16356 0.17088 0.17098 0.18491 0.18552 Eigenvalues --- 0.18617 0.18643 0.19129 0.20188 0.20584 Eigenvalues --- 0.28264 1.25752 2.71063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-5.79855527D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04822 -0.04822 Iteration 1 RMS(Cart)= 0.00092666 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.69748 0.00008 0.00014 0.00173 0.00187 4.69935 R2 4.30140 -0.00011 0.00002 -0.00105 -0.00103 4.30037 R3 4.35002 0.00018 -0.00060 0.00099 0.00039 4.35041 R4 3.95757 0.00001 0.00003 -0.00009 -0.00005 3.95752 R5 4.68834 0.00014 0.00015 0.00177 0.00192 4.69025 R6 4.34742 0.00011 -0.00061 0.00097 0.00036 4.34778 R7 3.95518 0.00001 0.00003 -0.00013 -0.00010 3.95508 R8 3.95502 0.00001 0.00003 -0.00012 -0.00009 3.95493 A1 1.93133 0.00010 0.00007 0.00027 0.00034 1.93167 A2 1.58837 -0.00018 -0.00027 -0.00060 -0.00087 1.58750 A3 1.91773 0.00009 0.00006 0.00021 0.00027 1.91801 A4 1.92059 0.00005 0.00014 -0.00007 0.00007 1.92066 A5 2.12163 -0.00011 -0.00014 0.00013 -0.00001 2.12163 A6 1.91015 0.00003 0.00011 -0.00015 -0.00004 1.91011 A7 1.59107 -0.00018 -0.00028 -0.00060 -0.00088 1.59020 A8 1.92294 0.00008 0.00006 0.00018 0.00024 1.92318 A9 1.92285 0.00008 0.00006 0.00015 0.00021 1.92306 A10 1.91389 0.00002 0.00011 -0.00019 -0.00008 1.91381 A11 1.91364 0.00001 0.00011 -0.00025 -0.00014 1.91350 A12 2.12511 -0.00004 -0.00011 0.00042 0.00031 2.12543 A13 1.47720 0.00017 0.00009 0.00041 0.00050 1.47770 A14 1.62655 0.00018 0.00046 0.00079 0.00125 1.62779 D1 1.95295 -0.00001 0.00004 -0.00027 -0.00023 1.95272 D2 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D3 -1.93948 0.00002 -0.00003 0.00036 0.00033 -1.93915 D4 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D5 -1.96272 -0.00004 0.00001 -0.00004 -0.00002 -1.96274 D6 1.94643 0.00003 -0.00002 -0.00003 -0.00004 1.94639 D7 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D8 1.94543 -0.00004 0.00002 -0.00042 -0.00040 1.94504 D9 -1.94512 0.00005 -0.00002 0.00049 0.00047 -1.94464 D10 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D11 -1.95368 -0.00002 0.00002 0.00007 0.00009 -1.95358 D12 1.95350 0.00001 -0.00003 -0.00012 -0.00015 1.95335 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.001998 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-7.021001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.494606 -0.758963 0.000791 2 13 0 3.861315 1.606490 -0.004876 3 35 0 1.382184 1.725277 -0.005043 4 35 0 0.738319 -1.592888 1.978471 5 17 0 3.795805 -0.693315 0.000475 6 17 0 4.617121 2.284894 -1.834879 7 17 0 4.616982 2.292781 1.822151 8 17 0 0.818366 -1.507221 -1.834586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346149 0.000000 3 Br 2.486789 2.481975 0.000000 4 Br 2.275658 4.891093 3.919070 0.000000 5 Cl 2.302136 2.300744 3.416897 3.750990 0.000000 6 Cl 4.731263 2.092938 3.758495 6.680116 3.593440 7 Cl 4.730722 2.092857 3.758273 5.492439 3.592994 8 Cl 2.094230 4.722561 3.756882 3.814859 3.590966 6 7 8 6 Cl 0.000000 7 Cl 3.657038 0.000000 8 Cl 5.367558 6.499325 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.273815 0.522509 -0.193712 2 13 0 1.984174 -0.238984 -0.242257 3 35 0 0.409505 0.241629 1.615061 4 35 0 -2.820692 -1.144831 -0.117760 5 17 0 0.312373 0.054969 -1.795350 6 17 0 3.387046 1.304268 -0.417508 7 17 0 2.558578 -2.251019 -0.199548 8 17 0 -1.837004 2.534503 -0.336885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546934 0.2694283 0.2383625 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9897262542 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524089. SCF Done: E(RB3LYP) = -2352.41109885 A.U. after 7 cycles Convg = 0.3097D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000156911 0.000060614 0.000012516 2 13 0.000009025 0.000115980 -0.000007780 3 35 0.000030737 -0.000078428 0.000000876 4 35 -0.000023675 -0.000048729 -0.000012316 5 17 0.000110502 -0.000037195 -0.000006662 6 17 0.000025277 0.000017670 0.000006958 7 17 0.000028851 0.000006392 -0.000001397 8 17 -0.000023806 -0.000036303 0.000007805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156911 RMS 0.000053885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000153320 RMS 0.000054811 Search for a local minimum. Step number 19 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -8.92D-07 DEPred=-7.02D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.59D-03 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05764 0.06313 0.09843 0.10705 0.10786 Eigenvalues --- 0.14070 0.16431 0.17088 0.17102 0.18547 Eigenvalues --- 0.18610 0.18639 0.19028 0.20198 0.20409 Eigenvalues --- 0.21840 1.25690 2.70925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.69990071D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42504 -0.41890 -0.00614 Iteration 1 RMS(Cart)= 0.00099690 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.69935 -0.00003 0.00081 -0.00075 0.00006 4.69941 R2 4.30037 0.00002 -0.00044 0.00037 -0.00006 4.30031 R3 4.35041 0.00015 0.00009 0.00063 0.00072 4.35113 R4 3.95752 0.00001 -0.00002 0.00005 0.00003 3.95755 R5 4.69025 0.00002 0.00083 -0.00071 0.00012 4.69038 R6 4.34778 0.00008 0.00008 0.00060 0.00067 4.34845 R7 3.95508 0.00001 -0.00004 0.00001 -0.00002 3.95506 R8 3.95493 0.00001 -0.00003 0.00002 -0.00001 3.95492 A1 1.93167 0.00007 0.00015 0.00048 0.00063 1.93230 A2 1.58750 -0.00010 -0.00040 -0.00044 -0.00084 1.58665 A3 1.91801 0.00006 0.00012 0.00035 0.00048 1.91848 A4 1.92066 0.00004 0.00005 0.00021 0.00025 1.92092 A5 2.12163 -0.00009 -0.00002 -0.00062 -0.00064 2.12098 A6 1.91011 0.00003 0.00000 0.00010 0.00010 1.91021 A7 1.59020 -0.00010 -0.00041 -0.00044 -0.00085 1.58935 A8 1.92318 0.00005 0.00011 0.00035 0.00046 1.92364 A9 1.92306 0.00005 0.00010 0.00033 0.00043 1.92349 A10 1.91381 0.00002 -0.00002 0.00008 0.00006 1.91386 A11 1.91350 0.00002 -0.00004 0.00003 -0.00001 1.91349 A12 2.12543 -0.00005 0.00012 -0.00036 -0.00024 2.12518 A13 1.47770 0.00012 0.00022 0.00070 0.00092 1.47862 A14 1.62779 0.00008 0.00059 0.00018 0.00077 1.62857 D1 1.95272 0.00001 -0.00009 0.00011 0.00002 1.95273 D2 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00004 D3 -1.93915 0.00000 0.00014 0.00000 0.00014 -1.93901 D4 0.00003 0.00000 0.00000 0.00001 0.00002 0.00004 D5 -1.96274 -0.00004 -0.00001 -0.00036 -0.00037 -1.96311 D6 1.94639 0.00003 -0.00002 0.00024 0.00022 1.94660 D7 0.00003 0.00000 0.00000 0.00001 0.00002 0.00004 D8 1.94504 0.00000 -0.00017 -0.00003 -0.00019 1.94485 D9 -1.94464 0.00001 0.00020 0.00010 0.00030 -1.94434 D10 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00004 D11 -1.95358 -0.00002 0.00004 -0.00022 -0.00018 -1.95377 D12 1.95335 0.00002 -0.00007 0.00018 0.00011 1.95346 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002279 0.001800 NO RMS Displacement 0.000997 0.001200 YES Predicted change in Energy=-3.701490D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.493834 -0.759292 0.000905 2 13 0 3.861786 1.607406 -0.004932 3 35 0 1.382535 1.725031 -0.005053 4 35 0 0.737433 -1.594094 1.978134 5 17 0 3.795388 -0.692730 0.000502 6 17 0 4.618106 2.285556 -1.834804 7 17 0 4.617979 2.293441 1.821965 8 17 0 0.817637 -1.508261 -1.834213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347908 0.000000 3 Br 2.486822 2.482040 0.000000 4 Br 2.275625 4.893234 3.919921 0.000000 5 Cl 2.302516 2.301100 3.415766 3.751609 0.000000 6 Cl 4.733075 2.092925 3.759135 6.682050 3.593800 7 Cl 4.732411 2.092851 3.758881 5.495084 3.593272 8 Cl 2.094244 4.724457 3.757541 3.814156 3.591417 6 7 8 6 Cl 0.000000 7 Cl 3.656777 0.000000 8 Cl 5.369974 6.501014 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.274585 0.522167 -0.193310 2 13 0 1.985362 -0.238672 -0.241873 3 35 0 0.409656 0.241697 1.614715 4 35 0 -2.821600 -1.145022 -0.117849 5 17 0 0.312628 0.054906 -1.794560 6 17 0 3.387946 1.304757 -0.417720 7 17 0 2.560517 -2.250497 -0.199658 8 17 0 -1.838859 2.533830 -0.337058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548860 0.2692539 0.2382204 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8858799375 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524089. SCF Done: E(RB3LYP) = -2352.41109931 A.U. after 6 cycles Convg = 0.9910D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000069911 0.000069658 -0.000002914 2 13 -0.000008345 0.000020993 -0.000005181 3 35 -0.000008504 -0.000038384 0.000002647 4 35 -0.000018719 -0.000029871 0.000000461 5 17 0.000099934 -0.000036292 -0.000004813 6 17 0.000009798 0.000019431 0.000005853 7 17 0.000013603 0.000009257 -0.000001029 8 17 -0.000017856 -0.000014793 0.000004977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099934 RMS 0.000032755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000100977 RMS 0.000025805 Search for a local minimum. Step number 20 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -4.58D-07 DEPred=-3.70D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.41D-03 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05113 0.06138 0.07959 0.10776 0.11187 Eigenvalues --- 0.12080 0.16502 0.17088 0.17102 0.18548 Eigenvalues --- 0.18605 0.18637 0.19043 0.20123 0.20234 Eigenvalues --- 0.21093 1.25639 2.70710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-6.81953969D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64977 -0.82941 0.14792 0.03172 Iteration 1 RMS(Cart)= 0.00059632 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.69941 -0.00003 -0.00039 0.00016 -0.00023 4.69918 R2 4.30031 0.00002 0.00013 -0.00003 0.00010 4.30041 R3 4.35113 0.00010 0.00080 -0.00001 0.00078 4.35191 R4 3.95755 0.00001 0.00001 0.00002 0.00003 3.95757 R5 4.69038 0.00002 -0.00036 0.00020 -0.00016 4.69022 R6 4.34845 0.00004 0.00077 -0.00003 0.00074 4.34919 R7 3.95506 0.00001 -0.00002 0.00003 0.00001 3.95507 R8 3.95492 0.00001 -0.00001 0.00003 0.00002 3.95493 A1 1.93230 0.00002 0.00030 0.00011 0.00041 1.93271 A2 1.58665 -0.00001 -0.00021 0.00010 -0.00011 1.58654 A3 1.91848 0.00001 0.00022 0.00007 0.00029 1.91877 A4 1.92092 0.00002 0.00006 0.00018 0.00024 1.92116 A5 2.12098 -0.00005 -0.00033 -0.00044 -0.00076 2.12022 A6 1.91021 0.00002 -0.00001 0.00014 0.00013 1.91034 A7 1.58935 -0.00001 -0.00021 0.00010 -0.00012 1.58923 A8 1.92364 0.00001 0.00022 0.00006 0.00027 1.92391 A9 1.92349 0.00001 0.00020 0.00005 0.00025 1.92374 A10 1.91386 0.00002 -0.00002 0.00015 0.00013 1.91400 A11 1.91349 0.00001 -0.00006 0.00013 0.00008 1.91357 A12 2.12518 -0.00003 -0.00014 -0.00036 -0.00050 2.12468 A13 1.47862 0.00003 0.00045 -0.00014 0.00032 1.47893 A14 1.62857 -0.00001 -0.00002 -0.00007 -0.00009 1.62848 D1 1.95273 0.00002 0.00003 0.00025 0.00027 1.95301 D2 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D3 -1.93901 -0.00002 0.00005 -0.00021 -0.00016 -1.93917 D4 0.00004 0.00000 0.00001 0.00001 0.00001 0.00006 D5 -1.96311 -0.00002 -0.00024 -0.00018 -0.00043 -1.96353 D6 1.94660 0.00002 0.00016 0.00014 0.00030 1.94690 D7 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D8 1.94485 0.00002 -0.00007 0.00022 0.00015 1.94500 D9 -1.94434 -0.00001 0.00012 -0.00019 -0.00007 -1.94441 D10 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 D11 -1.95377 -0.00001 -0.00015 -0.00013 -0.00028 -1.95405 D12 1.95346 0.00001 0.00012 0.00011 0.00022 1.95368 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.133069D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4868 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2756 -DE/DX = 0.0 ! ! R3 R(1,5) 2.3025 -DE/DX = 0.0001 ! ! R4 R(1,8) 2.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 2.482 -DE/DX = 0.0 ! ! R6 R(2,5) 2.3011 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0929 -DE/DX = 0.0 ! ! R8 R(2,7) 2.0929 -DE/DX = 0.0 ! ! A1 A(3,1,4) 110.7127 -DE/DX = 0.0 ! ! A2 A(3,1,5) 90.9086 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.9209 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.0604 -DE/DX = 0.0 ! ! A5 A(4,1,8) 121.5233 -DE/DX = -0.0001 ! ! A6 A(5,1,8) 109.447 -DE/DX = 0.0 ! ! A7 A(3,2,5) 91.0628 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.2163 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.2077 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.6563 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.635 -DE/DX = 0.0 ! ! A12 A(6,2,7) 121.7641 -DE/DX = 0.0 ! ! A13 A(1,3,2) 84.7185 -DE/DX = 0.0 ! ! A14 A(1,5,2) 93.3101 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 111.8833 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -0.0023 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -111.0973 -DE/DX = 0.0 ! ! D4 D(3,1,5,2) 0.0025 -DE/DX = 0.0 ! ! D5 D(4,1,5,2) -112.4777 -DE/DX = 0.0 ! ! D6 D(8,1,5,2) 111.5321 -DE/DX = 0.0 ! ! D7 D(5,2,3,1) 0.0023 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 111.4316 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) -111.4026 -DE/DX = 0.0 ! ! D10 D(3,2,5,1) -0.0025 -DE/DX = 0.0 ! ! D11 D(6,2,5,1) -111.9427 -DE/DX = 0.0 ! ! D12 D(7,2,5,1) 111.9249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.493834 -0.759292 0.000905 2 13 0 3.861786 1.607406 -0.004932 3 35 0 1.382535 1.725031 -0.005053 4 35 0 0.737433 -1.594094 1.978134 5 17 0 3.795388 -0.692730 0.000502 6 17 0 4.618106 2.285556 -1.834804 7 17 0 4.617979 2.293441 1.821965 8 17 0 0.817637 -1.508261 -1.834213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347908 0.000000 3 Br 2.486822 2.482040 0.000000 4 Br 2.275625 4.893234 3.919921 0.000000 5 Cl 2.302516 2.301100 3.415766 3.751609 0.000000 6 Cl 4.733075 2.092925 3.759135 6.682050 3.593800 7 Cl 4.732411 2.092851 3.758881 5.495084 3.593272 8 Cl 2.094244 4.724457 3.757541 3.814156 3.591417 6 7 8 6 Cl 0.000000 7 Cl 3.656777 0.000000 8 Cl 5.369974 6.501014 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.274585 0.522167 -0.193310 2 13 0 1.985362 -0.238672 -0.241873 3 35 0 0.409656 0.241697 1.614715 4 35 0 -2.821600 -1.145022 -0.117849 5 17 0 0.312628 0.054906 -1.794560 6 17 0 3.387946 1.304757 -0.417720 7 17 0 2.560517 -2.250497 -0.199658 8 17 0 -1.838859 2.533830 -0.337058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548860 0.2692539 0.2382204 ********************************************************************** 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 -- -101.59196-101.53750-101.53707-101.53700 -56.16137 Alpha occ. eigenvalues -- -56.16104 -9.52765 -9.47127 -9.47083 -9.47078 Alpha occ. eigenvalues -- -7.28577 -7.28468 -7.28131 -7.23091 -7.23047 Alpha occ. eigenvalues -- -7.23042 -7.22622 -7.22601 -7.22579 -7.22573 Alpha occ. eigenvalues -- -7.22558 -7.22553 -4.25039 -4.24902 -2.80432 Alpha occ. eigenvalues -- -2.80357 -2.80319 -2.80230 -2.80173 -2.80025 Alpha occ. eigenvalues -- -0.90109 -0.84316 -0.83839 -0.83123 -0.82854 Alpha occ. eigenvalues -- -0.77972 -0.50594 -0.49658 -0.44596 -0.43212 Alpha occ. eigenvalues -- -0.42674 -0.40574 -0.39827 -0.39197 -0.38526 Alpha occ. eigenvalues -- -0.36602 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32219 -0.31884 Alpha virt. eigenvalues -- -0.06706 -0.05426 -0.03097 0.01308 0.01842 Alpha virt. eigenvalues -- 0.02909 0.02980 0.04928 0.08648 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15642 0.17580 0.18227 Alpha virt. eigenvalues -- 0.20599 0.29661 0.32480 0.33237 0.33571 Alpha virt. eigenvalues -- 0.33703 0.34490 0.36734 0.39390 0.39701 Alpha virt. eigenvalues -- 0.43024 0.43555 0.44025 0.46703 0.47130 Alpha virt. eigenvalues -- 0.49451 0.50942 0.51700 0.53548 0.53898 Alpha virt. eigenvalues -- 0.56057 0.57063 0.58867 0.59652 0.60953 Alpha virt. eigenvalues -- 0.61456 0.62799 0.64021 0.64568 0.65284 Alpha virt. eigenvalues -- 0.66670 0.68800 0.74481 0.81034 0.82834 Alpha virt. eigenvalues -- 0.83897 0.85055 0.85180 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85965 0.87232 0.91803 0.92487 0.93953 Alpha virt. eigenvalues -- 0.96252 0.97552 1.00928 1.05265 1.09494 Alpha virt. eigenvalues -- 1.23109 1.24796 1.27597 19.27207 19.58457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308516 -0.041182 0.216691 0.443714 0.191632 -0.004088 2 Al -0.041182 11.287598 0.220415 -0.002373 0.196527 0.418384 3 Br 0.216691 0.220415 6.802810 -0.017980 -0.048835 -0.017802 4 Br 0.443714 -0.002373 -0.017980 6.761980 -0.018385 -0.000002 5 Cl 0.191632 0.196527 -0.048835 -0.018385 16.896487 -0.018362 6 Cl -0.004088 0.418384 -0.017802 -0.000002 -0.018362 16.823051 7 Cl -0.004019 0.417760 -0.017892 0.000021 -0.018476 -0.017277 8 Cl 0.413516 -0.004826 -0.017843 -0.017177 -0.018505 0.000043 7 8 1 Al -0.004019 0.413516 2 Al 0.417760 -0.004826 3 Br -0.017892 -0.017843 4 Br 0.000021 -0.017177 5 Cl -0.018476 -0.018505 6 Cl -0.017277 0.000043 7 Cl 16.822849 -0.000002 8 Cl -0.000002 16.829358 Mulliken atomic charges: 1 1 Al 0.475221 2 Al 0.507698 3 Br -0.119565 4 Br -0.149798 5 Cl -0.162083 6 Cl -0.183946 7 Cl -0.182963 8 Cl -0.184564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475221 2 Al 0.507698 3 Br -0.119565 4 Br -0.149798 5 Cl -0.162083 6 Cl -0.183946 7 Cl -0.182963 8 Cl -0.184564 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3151.7529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1130 Y= 0.0669 Z= -0.0455 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2127 YY= -114.3311 ZZ= -103.5565 XY= 0.2038 XZ= 0.3065 YZ= 0.5636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8460 YY= -2.9643 ZZ= 7.8103 XY= 0.2038 XZ= 0.3065 YZ= 0.5636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.3565 YYY= -34.6325 ZZZ= 48.6249 XYY= -30.2126 XXY= -11.2666 XXZ= 21.1879 XZZ= -26.3869 YZZ= -10.2269 YYZ= 19.2197 XYZ= -0.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.6384 YYYY= -1301.0902 ZZZZ= -635.6407 XXXY= 117.4837 XXXZ= 41.7457 YYYX= 138.7976 YYYZ= 17.5438 ZZZX= 32.4218 ZZZY= 18.7422 XXYY= -733.7425 XXZZ= -583.1840 YYZZ= -327.4570 XXYZ= 8.2227 YYXZ= 10.7613 ZZXY= 33.8481 N-N= 7.908858799375D+02 E-N=-7.165827870737D+03 KE= 2.329888256363D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\22-Jan-2013 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Title Card Required\\0,1\Al,1.4938343593,-0.7592918641,0.0009051737\Al,3.86178638 21,1.6074058892,-0.0049323204\Br,1.3825348213,1.7250308311,-0.00505347 57\Br,0.7374334333,-1.5940941249,1.9781338281\Cl,3.7953883245,-0.69272 9946,0.000502021\Cl,4.6181064284,2.2855557966,-1.8348036746\Cl,4.61797 86906,2.2934411582,1.8219651876\Cl,0.8176366204,-1.5082611999,-1.83421 30196\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4110993\RMSD=9.910e -09\RMSF=3.276e-05\Dipole=0.0373272,0.0157191,-0.036734\Quadrupole=1.1 355623,1.1001098,-2.235672,-4.7165809,0.1210221,0.1362204\PG=C01 [X(Al 2Br2Cl4)]\\@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 21 minutes 22.5 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 16:28:22 2013.