Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106821/Gau-17196.inp" -scrdir="/home/scan-user-1/run/106821/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17197. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8991656.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Al2Cl4Br2_isomer_1_OPT ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.17681 2.32602 -0.00027 Al 1.36648 0.78283 0. Cl 1.36642 2.32602 0. Cl -0.17677 0.78283 0. Cl -1.09029 3.23915 -1.83039 Cl 2.28045 -0.13095 -1.82955 Br 2.34158 -0.19265 1.95185 Br -1.15275 3.30194 1.95094 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) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,7) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9985 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0758 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0918 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.067 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0921 estimate D2E/DX2 ! ! A6 A(5,1,8) 109.5139 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.9977 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0763 estimate D2E/DX2 ! ! A9 A(3,2,7) 114.0896 estimate D2E/DX2 ! ! A10 A(4,2,6) 114.0807 estimate D2E/DX2 ! ! A11 A(4,2,7) 114.0787 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.5156 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0022 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.0016 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.01 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -116.5189 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 116.5706 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.01 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 116.5268 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -116.5703 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.01 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 116.5339 estimate D2E/DX2 ! ! D9 D(7,2,3,1) -116.5547 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.01 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -116.53 estimate D2E/DX2 ! ! D12 D(7,2,4,1) 116.5645 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 -0.176811 2.326015 -0.000270 2 13 0 1.366479 0.782828 0.000000 3 17 0 1.366418 2.326018 0.000000 4 17 0 -0.176768 0.782828 0.000000 5 17 0 -1.090290 3.239151 -1.830390 6 17 0 2.280450 -0.130951 -1.829554 7 35 0 2.341577 -0.192646 1.951854 8 35 0 -1.152750 3.301939 1.950939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 1.543229 1.543190 0.000000 4 Cl 1.543187 1.543247 2.182397 0.000000 5 Cl 2.240000 3.926775 3.196804 3.196619 0.000000 6 Cl 3.926969 2.240000 3.196782 3.196901 4.766495 7 Br 4.061616 2.390000 3.332318 3.332168 6.153073 8 Br 2.390000 4.061847 3.332385 3.332360 3.782366 6 7 8 6 Cl 0.000000 7 Br 3.782405 0.000000 8 Br 6.153350 4.941908 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 -1.091178 0.453641 0.000026 2 13 0 1.091291 0.453643 0.000086 3 17 0 0.000054 0.453544 1.091249 4 17 0 0.000044 0.453471 -1.091148 5 17 0 -2.383018 2.283600 -0.000271 6 17 0 2.383477 2.283358 0.000153 7 35 0 2.470797 -1.498039 -0.000122 8 35 0 -2.471110 -1.497739 0.000088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115610 0.3350295 0.2330778 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1000.2162111357 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4496. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.17212853 A.U. after 14 cycles NFock= 14 Conv=0.11D-08 -V/T= 2.0057 ********************************************************************** 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 -- -101.62139-101.62137-101.52349-101.52348 -56.13808 Alpha occ. eigenvalues -- -56.13802 -9.61156 -9.61150 -9.45546 -9.45544 Alpha occ. eigenvalues -- -7.36498 -7.36497 -7.36453 -7.36442 -7.35857 Alpha occ. eigenvalues -- -7.35851 -7.21511 -7.21511 -7.21061 -7.21061 Alpha occ. eigenvalues -- -7.21048 -7.21047 -4.30065 -4.29961 -2.86093 Alpha occ. eigenvalues -- -2.85737 -2.85643 -2.85304 -2.83635 -2.83564 Alpha occ. eigenvalues -- -1.19054 -1.03443 -0.81778 -0.81453 -0.76739 Alpha occ. eigenvalues -- -0.76542 -0.68111 -0.67140 -0.64739 -0.61944 Alpha occ. eigenvalues -- -0.53105 -0.47289 -0.41863 -0.39477 -0.37399 Alpha occ. eigenvalues -- -0.35494 -0.34149 -0.33885 -0.33541 -0.33187 Alpha occ. eigenvalues -- -0.31234 -0.31082 -0.30729 -0.30419 Alpha virt. eigenvalues -- -0.06333 -0.00742 -0.00452 -0.00315 0.01685 Alpha virt. eigenvalues -- 0.02559 0.04038 0.04924 0.06399 0.07409 Alpha virt. eigenvalues -- 0.10008 0.13803 0.15518 0.15814 0.17088 Alpha virt. eigenvalues -- 0.20567 0.22677 0.24423 0.24492 0.26865 Alpha virt. eigenvalues -- 0.27354 0.27386 0.36586 0.37169 0.39638 Alpha virt. eigenvalues -- 0.40042 0.42508 0.43733 0.45134 0.47106 Alpha virt. eigenvalues -- 0.48534 0.53495 0.53590 0.53885 0.56988 Alpha virt. eigenvalues -- 0.57809 0.59432 0.60025 0.61613 0.65634 Alpha virt. eigenvalues -- 0.66424 0.66536 0.68221 0.69644 0.71631 Alpha virt. eigenvalues -- 0.77014 0.83595 0.84085 0.84213 0.86779 Alpha virt. eigenvalues -- 0.86816 0.87042 0.88980 0.89452 0.90490 Alpha virt. eigenvalues -- 0.95107 0.96975 1.03171 1.05282 1.09135 Alpha virt. eigenvalues -- 1.13135 1.16851 1.21783 1.29206 1.46239 Alpha virt. eigenvalues -- 1.55813 1.68959 1.69697 19.20714 19.56229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.322777 -0.464382 0.318746 0.318780 0.398041 -0.020674 2 Al -0.464382 12.322782 0.318760 0.318751 -0.020665 0.398064 3 Cl 0.318746 0.318760 15.881332 -0.189302 -0.027096 -0.027100 4 Cl 0.318780 0.318751 -0.189302 15.881317 -0.027111 -0.027091 5 Cl 0.398041 -0.020665 -0.027096 -0.027111 16.965309 -0.000130 6 Cl -0.020674 0.398064 -0.027100 -0.027091 -0.000130 16.965251 7 Br -0.014978 0.444477 -0.026197 -0.026208 -0.000055 -0.022548 8 Br 0.444506 -0.014992 -0.026196 -0.026197 -0.022550 -0.000055 7 8 1 Al -0.014978 0.444506 2 Al 0.444477 -0.014992 3 Cl -0.026197 -0.026196 4 Cl -0.026208 -0.026197 5 Cl -0.000055 -0.022550 6 Cl -0.022548 -0.000055 7 Br 6.854289 -0.000245 8 Br -0.000245 6.854237 Mulliken charges: 1 1 Al -0.302816 2 Al -0.302793 3 Cl 0.777053 4 Cl 0.777061 5 Cl -0.265743 6 Cl -0.265717 7 Br -0.208536 8 Br -0.208509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.302816 2 Al -0.302793 3 Cl 0.777053 4 Cl 0.777061 5 Cl -0.265743 6 Cl -0.265717 7 Br -0.208536 8 Br -0.208509 Electronic spatial extent (au): = 2292.2738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1150 Z= 0.0006 Tot= 0.1150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.2541 YY= -117.6321 ZZ= -95.2908 XY= 0.0016 XZ= -0.0006 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8618 YY= -4.2397 ZZ= 18.1015 XY= 0.0016 XZ= -0.0006 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0139 YYY= -117.7376 ZZZ= 0.0005 XYY= -0.0032 XXY= -42.7979 XXZ= 0.0003 XZZ= -0.0030 YZZ= -28.9419 YYZ= -0.0002 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2499.4387 YYYY= -1465.9451 ZZZZ= -275.0280 XXXY= -0.0032 XXXZ= -0.0207 YYYX= 0.0027 YYYZ= 0.0034 ZZZX= -0.0173 ZZZY= 0.0036 XXYY= -686.4119 XXZZ= -439.8380 YYZZ= -287.0583 XXYZ= 0.0027 YYXZ= -0.0097 ZZXY= -0.0019 N-N= 1.000216211136D+03 E-N=-7.584812891135D+03 KE= 2.337833321343D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4496. 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 -0.723475959 0.723563807 -0.007913415 2 13 0.723423343 -0.723569125 -0.007641866 3 17 0.799246335 0.799393325 -0.000920206 4 17 -0.799200099 -0.799398455 -0.000923257 5 17 0.011808054 -0.011797373 0.021025181 6 17 -0.011816690 0.011812988 0.021022329 7 35 -0.006773464 0.006781249 -0.012325360 8 35 0.006788479 -0.006786416 -0.012323406 ------------------------------------------------------------------- Cartesian Forces: Max 0.799398455 RMS 0.440240987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752188839 RMS 0.258999771 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 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18384 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21018 Eigenvalues --- 2.34769 2.84057 2.84151 RFO step: Lambda=-6.65432822D-01 EMin= 8.88201636D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04065038 RMS(Int)= 0.00078117 Iteration 2 RMS(Cart)= 0.00111373 RMS(Int)= 0.00005130 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91628 0.75206 0.00000 0.14197 0.14197 3.05825 R2 2.91620 0.75219 0.00000 0.14196 0.14196 3.05816 R3 4.23299 -0.02680 0.00000 -0.02121 -0.02121 4.21177 R4 4.51645 -0.01560 0.00000 -0.01369 -0.01369 4.50275 R5 2.91621 0.75218 0.00000 0.14196 0.14196 3.05817 R6 2.91631 0.75202 0.00000 0.14197 0.14197 3.05829 R7 4.23299 -0.02681 0.00000 -0.02122 -0.02122 4.21177 R8 4.51645 -0.01560 0.00000 -0.01369 -0.01369 4.50276 A1 1.57077 0.05843 0.00000 0.04266 0.04267 1.61344 A2 1.99100 -0.01495 0.00000 -0.01062 -0.01063 1.98036 A3 1.99128 -0.01360 0.00000 -0.00957 -0.00961 1.98167 A4 1.99084 -0.01494 0.00000 -0.01061 -0.01063 1.98022 A5 1.99128 -0.01359 0.00000 -0.00957 -0.00960 1.98168 A6 1.91138 0.00384 0.00000 0.00177 0.00162 1.91300 A7 1.57076 0.05845 0.00000 0.04266 0.04267 1.61343 A8 1.99101 -0.01496 0.00000 -0.01062 -0.01064 1.98037 A9 1.99124 -0.01359 0.00000 -0.00957 -0.00960 1.98164 A10 1.99108 -0.01496 0.00000 -0.01062 -0.01064 1.98045 A11 1.99105 -0.01358 0.00000 -0.00956 -0.00959 1.98146 A12 1.91141 0.00383 0.00000 0.00177 0.00162 1.91303 A13 1.57083 -0.05844 0.00000 -0.04266 -0.04267 1.52816 A14 1.57082 -0.05843 0.00000 -0.04266 -0.04267 1.52815 D1 0.00017 -0.00050 0.00000 -0.00037 -0.00038 -0.00021 D2 -2.03364 -0.00964 0.00000 -0.00745 -0.00737 -2.04101 D3 2.03454 0.01048 0.00000 0.00811 0.00805 2.04259 D4 -0.00017 0.00050 0.00000 0.00037 0.00038 0.00021 D5 2.03378 0.00962 0.00000 0.00743 0.00736 2.04113 D6 -2.03454 -0.01047 0.00000 -0.00811 -0.00805 -2.04258 D7 -0.00017 0.00050 0.00000 0.00037 0.00038 0.00021 D8 2.03390 0.00963 0.00000 0.00743 0.00736 2.04126 D9 -2.03426 -0.01050 0.00000 -0.00812 -0.00806 -2.04232 D10 0.00017 -0.00050 0.00000 -0.00037 -0.00038 -0.00021 D11 -2.03383 -0.00963 0.00000 -0.00744 -0.00736 -2.04119 D12 2.03443 0.01048 0.00000 0.00811 0.00805 2.04248 Item Value Threshold Converged? Maximum Force 0.752189 0.000450 NO RMS Force 0.259000 0.000300 NO Maximum Displacement 0.103265 0.001800 NO RMS Displacement 0.040507 0.001200 NO Predicted change in Energy=-3.247807D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.196932 2.346127 -0.000654 2 13 0 1.386595 0.762711 -0.000370 3 17 0 1.421056 2.380657 -0.000678 4 17 0 -0.231413 0.728184 -0.000680 5 17 0 -1.104041 3.252919 -1.823377 6 17 0 2.294202 -0.144707 -1.822530 7 35 0 2.358418 -0.209470 1.945897 8 35 0 -1.169577 3.318763 1.944972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239367 0.000000 3 Cl 1.618357 1.618313 0.000000 4 Cl 1.618310 1.618377 2.336947 0.000000 5 Cl 2.228775 3.965824 3.234067 3.233881 0.000000 6 Cl 3.966010 2.228772 3.234036 3.234162 4.805406 7 Br 4.104869 2.382757 3.372916 3.372771 6.179336 8 Br 2.382754 4.105091 3.372977 3.372952 3.769493 6 7 8 6 Cl 0.000000 7 Br 3.769530 0.000000 8 Br 6.179600 4.989506 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 -1.119631 0.452725 0.000020 2 13 0 1.119736 0.452733 0.000083 3 17 0 0.000051 0.452934 1.168519 4 17 0 0.000038 0.452858 -1.168428 5 17 0 -2.402490 2.275280 -0.000257 6 17 0 2.402915 2.275060 0.000146 7 35 0 2.494609 -1.493355 -0.000115 8 35 0 -2.494898 -1.493080 0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6062192 0.3262124 0.2305651 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 976.8837110154 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.54930390 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4480. 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 -0.534987356 0.535062120 -0.007227059 2 13 0.534942214 -0.535069406 -0.007017806 3 17 0.582851661 0.582969702 -0.000960878 4 17 -0.582812153 -0.582972023 -0.000964947 5 17 0.011159439 -0.011149616 0.019442421 6 17 -0.011167245 0.011163645 0.019439135 7 35 -0.006498758 0.006505821 -0.011356730 8 35 0.006512197 -0.006510243 -0.011354136 ------------------------------------------------------------------- Cartesian Forces: Max 0.582972023 RMS 0.323125759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550761565 RMS 0.189295840 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0240D-01 Trust test= 1.16D+00 RLast= 3.01D-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)= 0.05895354 RMS(Int)= 0.02800544 Iteration 2 RMS(Cart)= 0.02589883 RMS(Int)= 0.00030690 Iteration 3 RMS(Cart)= 0.00007754 RMS(Int)= 0.00030304 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05825 0.55065 0.28394 0.00000 0.28394 3.34219 R2 3.05816 0.55076 0.28392 0.00000 0.28392 3.34209 R3 4.21177 -0.02498 -0.04242 0.00000 -0.04242 4.16935 R4 4.50275 -0.01459 -0.02739 0.00000 -0.02739 4.47537 R5 3.05817 0.55076 0.28392 0.00000 0.28392 3.34209 R6 3.05829 0.55062 0.28395 0.00000 0.28395 3.34224 R7 4.21177 -0.02499 -0.04244 0.00000 -0.04244 4.16933 R8 4.50276 -0.01458 -0.02737 0.00000 -0.02737 4.47539 A1 1.61344 0.02738 0.08534 0.00000 0.08542 1.69887 A2 1.98036 -0.00786 -0.02127 0.00000 -0.02137 1.95900 A3 1.98167 -0.00668 -0.01921 0.00000 -0.01941 1.96227 A4 1.98022 -0.00785 -0.02125 0.00000 -0.02135 1.95887 A5 1.98168 -0.00668 -0.01920 0.00000 -0.01940 1.96228 A6 1.91300 0.00341 0.00325 0.00000 0.00236 1.91537 A7 1.61343 0.02740 0.08534 0.00000 0.08542 1.69885 A8 1.98037 -0.00786 -0.02127 0.00000 -0.02137 1.95900 A9 1.98164 -0.00668 -0.01919 0.00000 -0.01939 1.96225 A10 1.98045 -0.00786 -0.02128 0.00000 -0.02137 1.95907 A11 1.98146 -0.00667 -0.01918 0.00000 -0.01938 1.96208 A12 1.91303 0.00341 0.00324 0.00000 0.00236 1.91539 A13 1.52816 -0.02739 -0.08534 0.00000 -0.08542 1.44274 A14 1.52815 -0.02738 -0.08534 0.00000 -0.08542 1.44273 D1 -0.00021 -0.00043 -0.00076 0.00000 -0.00083 -0.00104 D2 -2.04101 -0.00344 -0.01474 0.00000 -0.01430 -2.05531 D3 2.04259 0.00425 0.01610 0.00000 0.01573 2.05832 D4 0.00021 0.00043 0.00076 0.00000 0.00083 0.00104 D5 2.04113 0.00342 0.01472 0.00000 0.01428 2.05541 D6 -2.04258 -0.00425 -0.01609 0.00000 -0.01572 -2.05830 D7 0.00021 0.00043 0.00076 0.00000 0.00083 0.00104 D8 2.04126 0.00343 0.01472 0.00000 0.01428 2.05554 D9 -2.04232 -0.00427 -0.01612 0.00000 -0.01575 -2.05807 D10 -0.00021 -0.00043 -0.00076 0.00000 -0.00083 -0.00104 D11 -2.04119 -0.00343 -0.01472 0.00000 -0.01428 -2.05548 D12 2.04248 0.00425 0.01609 0.00000 0.01572 2.05820 Item Value Threshold Converged? Maximum Force 0.550762 0.000450 NO RMS Force 0.189296 0.000300 NO Maximum Displacement 0.213234 0.001800 NO RMS Displacement 0.080349 0.001200 NO Predicted change in Energy=-3.979356D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.231106 2.380282 -0.001407 2 13 0 1.420758 0.728546 -0.001097 3 17 0 1.533879 2.493483 -0.002158 4 17 0 -0.344252 0.615349 -0.002164 5 17 0 -1.126122 3.275031 -1.808681 6 17 0 2.316282 -0.166797 -1.807813 7 35 0 2.386606 -0.237626 1.933421 8 35 0 -1.197738 3.346916 1.932477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335998 0.000000 3 Cl 1.768612 1.768559 0.000000 4 Cl 1.768556 1.768636 2.656081 0.000000 5 Cl 2.206325 4.029708 3.309071 3.308887 0.000000 6 Cl 4.029876 2.206315 3.309023 3.309163 4.867887 7 Br 4.177249 2.368272 3.454354 3.454221 6.219433 8 Br 2.368262 4.177451 3.454402 3.454379 3.742533 6 7 8 6 Cl 0.000000 7 Br 3.742566 0.000000 8 Br 6.219669 5.069168 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 -1.167953 0.450754 0.000007 2 13 0 1.168045 0.450774 0.000075 3 17 0 0.000047 0.451714 1.328074 4 17 0 0.000024 0.451633 -1.328006 5 17 0 -2.433763 2.257850 -0.000229 6 17 0 2.434125 2.257668 0.000133 7 35 0 2.534461 -1.483552 -0.000102 8 35 0 -2.534707 -1.483321 0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5936938 0.3109558 0.2266485 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 936.3573155684 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.32D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.01550724 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4416. 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 -0.294621992 0.294671647 -0.005868418 2 13 0.294589965 -0.294680106 -0.005741870 3 17 0.296399440 0.296472078 -0.000897010 4 17 -0.296371752 -0.296471509 -0.000901270 5 17 0.010160021 -0.010151729 0.016147160 6 17 -0.010165998 0.010162463 0.016142699 7 35 -0.006278122 0.006283903 -0.009442695 8 35 0.006288439 -0.006286747 -0.009438595 ------------------------------------------------------------------- Cartesian Forces: Max 0.296472078 RMS 0.170791353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287347936 RMS 0.098865277 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68151. Iteration 1 RMS(Cart)= 0.08260752 RMS(Int)= 0.09282147 Iteration 2 RMS(Cart)= 0.06192027 RMS(Int)= 0.02416328 Iteration 3 RMS(Cart)= 0.02231502 RMS(Int)= 0.00088448 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00088447 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34219 0.28728 0.47745 0.00000 0.47745 3.81964 R2 3.34209 0.28735 0.47742 0.00000 0.47742 3.81951 R3 4.16935 -0.02147 -0.07134 0.00000 -0.07134 4.09801 R4 4.47537 -0.01284 -0.04605 0.00000 -0.04605 4.42932 R5 3.34209 0.28735 0.47742 0.00000 0.47742 3.81951 R6 3.34224 0.28726 0.47746 0.00000 0.47746 3.81970 R7 4.16933 -0.02147 -0.07136 0.00000 -0.07136 4.09797 R8 4.47539 -0.01284 -0.04603 0.00000 -0.04603 4.42936 A1 1.69887 -0.01313 0.14364 0.00000 0.14378 1.84265 A2 1.95900 0.00138 -0.03593 0.00000 -0.03624 1.92276 A3 1.96227 0.00234 -0.03263 0.00000 -0.03327 1.92899 A4 1.95887 0.00140 -0.03590 0.00000 -0.03621 1.92266 A5 1.96228 0.00235 -0.03262 0.00000 -0.03326 1.92903 A6 1.91537 0.00411 0.00397 0.00000 0.00137 1.91674 A7 1.69885 -0.01312 0.14363 0.00000 0.14378 1.84262 A8 1.95900 0.00139 -0.03594 0.00000 -0.03624 1.92276 A9 1.96225 0.00234 -0.03261 0.00000 -0.03325 1.92900 A10 1.95907 0.00138 -0.03594 0.00000 -0.03625 1.92282 A11 1.96208 0.00235 -0.03259 0.00000 -0.03322 1.92885 A12 1.91539 0.00411 0.00397 0.00000 0.00137 1.91676 A13 1.44274 0.01312 -0.14364 0.00000 -0.14378 1.29896 A14 1.44273 0.01313 -0.14364 0.00000 -0.14378 1.29895 D1 -0.00104 -0.00033 -0.00140 0.00000 -0.00159 -0.00263 D2 -2.05531 0.00453 -0.02405 0.00000 -0.02279 -2.07810 D3 2.05832 -0.00383 0.02645 0.00000 0.02538 2.08370 D4 0.00104 0.00033 0.00140 0.00000 0.00159 0.00263 D5 2.05541 -0.00454 0.02401 0.00000 0.02275 2.07816 D6 -2.05830 0.00384 -0.02644 0.00000 -0.02538 -2.08368 D7 0.00104 0.00033 0.00140 0.00000 0.00159 0.00263 D8 2.05554 -0.00454 0.02401 0.00000 0.02275 2.07828 D9 -2.05807 0.00382 -0.02648 0.00000 -0.02542 -2.08349 D10 -0.00104 -0.00033 -0.00140 0.00000 -0.00159 -0.00263 D11 -2.05548 0.00454 -0.02402 0.00000 -0.02276 -2.07824 D12 2.05820 -0.00383 0.02644 0.00000 0.02538 2.08359 Item Value Threshold Converged? Maximum Force 0.287348 0.000450 NO RMS Force 0.098865 0.000300 NO Maximum Displacement 0.376408 0.001800 NO RMS Displacement 0.134511 0.001200 NO Predicted change in Energy=-9.759683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.269578 2.418723 -0.002615 2 13 0 1.459211 0.690086 -0.002270 3 17 0 1.733040 2.692648 -0.004994 4 17 0 -0.543439 0.416168 -0.005010 5 17 0 -1.146112 3.295074 -1.782058 6 17 0 2.336269 -0.186802 -1.781163 7 35 0 2.416677 -0.267643 1.910829 8 35 0 -1.227762 3.376929 1.909860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444769 0.000000 3 Cl 2.021267 2.021199 0.000000 4 Cl 2.021196 2.021298 3.219428 0.000000 5 Cl 2.168575 4.091616 3.436625 3.436453 0.000000 6 Cl 4.091751 2.168554 3.436553 3.436715 4.924473 7 Br 4.253681 2.343914 3.591805 3.591702 6.246906 8 Br 2.343894 4.253844 3.591832 3.591815 3.693727 6 7 8 6 Cl 0.000000 7 Br 3.693753 0.000000 8 Br 6.247091 5.154110 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 -1.222349 0.447034 -0.000013 2 13 0 1.222421 0.447068 0.000063 3 17 0 0.000043 0.449654 1.609730 4 17 0 0.000001 0.449567 -1.609698 5 17 0 -2.462102 2.226284 -0.000184 6 17 0 2.462371 2.226154 0.000109 7 35 0 2.576966 -1.465821 -0.000080 8 35 0 -2.577144 -1.465652 0.000082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5673918 0.2914383 0.2233868 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 882.7518499089 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4379. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000007 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.31746737 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4379. 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 -0.117033985 0.117052413 -0.003229093 2 13 0.117017424 -0.117058112 -0.003166513 3 17 0.067815083 0.067842546 -0.000648577 4 17 -0.067801200 -0.067841498 -0.000651204 5 17 0.008878165 -0.008872226 0.009921952 6 17 -0.008880720 0.008877176 0.009914938 7 35 -0.006436131 0.006439904 -0.006074200 8 35 0.006441364 -0.006440203 -0.006067302 ------------------------------------------------------------------- Cartesian Forces: Max 0.117058112 RMS 0.055515651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081713586 RMS 0.033253583 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 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09436198 RMS(Int)= 0.09281794 Iteration 2 RMS(Cart)= 0.05906067 RMS(Int)= 0.02416992 Iteration 3 RMS(Cart)= 0.02142394 RMS(Int)= 0.00107282 Iteration 4 RMS(Cart)= 0.00000535 RMS(Int)= 0.00107282 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81964 0.08168 0.47736 0.00000 0.47736 4.29700 R2 3.81951 0.08171 0.47733 0.00000 0.47733 4.29684 R3 4.09801 -0.01532 -0.07132 0.00000 -0.07132 4.02669 R4 4.42932 -0.01022 -0.04604 0.00000 -0.04604 4.38328 R5 3.81951 0.08171 0.47733 0.00000 0.47733 4.29684 R6 3.81970 0.08167 0.47737 0.00000 0.47737 4.29707 R7 4.09797 -0.01531 -0.07134 0.00000 -0.07134 4.02663 R8 4.42936 -0.01022 -0.04602 0.00000 -0.04602 4.38334 A1 1.84265 -0.04599 0.14375 0.00000 0.14381 1.98645 A2 1.92276 0.00872 -0.03623 0.00000 -0.03665 1.88610 A3 1.92899 0.00956 -0.03327 0.00000 -0.03416 1.89483 A4 1.92266 0.00874 -0.03620 0.00000 -0.03661 1.88605 A5 1.92903 0.00956 -0.03325 0.00000 -0.03415 1.89488 A6 1.91674 0.00788 0.00137 0.00000 -0.00178 1.91496 A7 1.84262 -0.04598 0.14375 0.00000 0.14380 1.98643 A8 1.92276 0.00873 -0.03624 0.00000 -0.03665 1.88611 A9 1.92900 0.00955 -0.03324 0.00000 -0.03414 1.89486 A10 1.92282 0.00873 -0.03624 0.00000 -0.03665 1.88617 A11 1.92885 0.00956 -0.03322 0.00000 -0.03412 1.89474 A12 1.91676 0.00788 0.00137 0.00000 -0.00179 1.91497 A13 1.29896 0.04598 -0.14375 0.00000 -0.14381 1.15515 A14 1.29895 0.04598 -0.14375 0.00000 -0.14381 1.15514 D1 -0.00263 -0.00022 -0.00159 0.00000 -0.00184 -0.00447 D2 -2.07810 0.01124 -0.02279 0.00000 -0.02129 -2.09939 D3 2.08370 -0.01077 0.02538 0.00000 0.02414 2.10784 D4 0.00263 0.00022 0.00159 0.00000 0.00184 0.00447 D5 2.07816 -0.01125 0.02275 0.00000 0.02126 2.09943 D6 -2.08368 0.01077 -0.02537 0.00000 -0.02413 -2.10781 D7 0.00263 0.00022 0.00159 0.00000 0.00184 0.00447 D8 2.07828 -0.01125 0.02274 0.00000 0.02125 2.09954 D9 -2.08349 0.01077 -0.02541 0.00000 -0.02417 -2.10766 D10 -0.00263 -0.00022 -0.00159 0.00000 -0.00184 -0.00447 D11 -2.07824 0.01125 -0.02276 0.00000 -0.02126 -2.09950 D12 2.08359 -0.01077 0.02538 0.00000 0.02414 2.10772 Item Value Threshold Converged? Maximum Force 0.081714 0.000450 NO RMS Force 0.033254 0.000300 NO Maximum Displacement 0.394594 0.001800 NO RMS Displacement 0.136821 0.001200 NO Predicted change in Energy=-7.986744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.283107 2.432223 -0.003745 2 13 0 1.472723 0.676569 -0.003375 3 17 0 1.941825 2.901438 -0.008196 4 17 0 -0.752249 0.207364 -0.008224 5 17 0 -1.143321 3.292333 -1.753228 6 17 0 2.333471 -0.184022 -1.752318 7 35 0 2.423777 -0.274692 1.886325 8 35 0 -1.234812 3.383971 1.885342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.482994 0.000000 3 Cl 2.273874 2.273790 0.000000 4 Cl 2.273787 2.273912 3.809995 0.000000 5 Cl 2.130833 4.092419 3.565958 3.565811 0.000000 6 Cl 4.092520 2.130799 3.565868 3.566050 4.916617 7 Br 4.269306 2.319562 3.729516 3.729454 6.220466 8 Br 2.319530 4.269429 3.729524 3.729516 3.640874 6 7 8 6 Cl 0.000000 7 Br 3.640893 0.000000 8 Br 6.220594 5.174079 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 -1.241470 0.442820 -0.000032 2 13 0 1.241524 0.442866 0.000050 3 17 0 0.000041 0.447538 1.904996 4 17 0 -0.000024 0.447447 -1.904999 5 17 0 -2.458216 2.192099 -0.000139 6 17 0 2.458401 2.192013 0.000085 7 35 0 2.586980 -1.446609 -0.000060 8 35 0 -2.587098 -1.446493 0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5355810 0.2782928 0.2244138 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 842.9287948674 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4303. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.74D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000006 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35767186 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4303. 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 -0.060821796 0.060822552 0.000144094 2 13 0.060813528 -0.060823413 0.000187307 3 17 -0.014626368 -0.014619385 -0.000441128 4 17 0.014632869 0.014619306 -0.000442056 5 17 0.007370851 -0.007367103 0.002438619 6 17 -0.007369467 0.007366068 0.002428696 7 35 -0.006610650 0.006612397 -0.002162538 8 35 0.006611033 -0.006610420 -0.002152994 ------------------------------------------------------------------- Cartesian Forces: Max 0.060823413 RMS 0.025872726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061199474 RMS 0.023562949 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08888 0.10119 0.13151 0.14430 Eigenvalues --- 0.16584 0.17088 0.17279 0.18527 0.18827 Eigenvalues --- 0.21407 0.21407 0.21462 0.21462 0.27571 Eigenvalues --- 2.17939 2.72708 2.84103 RFO step: Lambda=-6.11552506D-02 EMin= 8.88201639D-02 Quartic linear search produced a step of -0.23348. Iteration 1 RMS(Cart)= 0.12874528 RMS(Int)= 0.01019427 Iteration 2 RMS(Cart)= 0.01278053 RMS(Int)= 0.00177562 Iteration 3 RMS(Cart)= 0.00009683 RMS(Int)= 0.00177442 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29700 0.00942 -0.11145 0.05121 -0.06024 4.23676 R2 4.29684 0.00943 -0.11145 0.05121 -0.06023 4.23660 R3 4.02669 -0.00795 0.01665 -0.04243 -0.02578 4.00091 R4 4.38328 -0.00718 0.01075 -0.05104 -0.04029 4.34299 R5 4.29684 0.00943 -0.11145 0.05121 -0.06023 4.23661 R6 4.29707 0.00941 -0.11146 0.05121 -0.06024 4.23683 R7 4.02663 -0.00795 0.01666 -0.04241 -0.02575 4.00088 R8 4.38334 -0.00718 0.01074 -0.05107 -0.04032 4.34301 A1 1.98645 -0.06120 -0.03358 -0.18716 -0.22205 1.76441 A2 1.88610 0.01209 0.00856 0.03113 0.03660 1.92270 A3 1.89483 0.01295 0.00798 0.03423 0.03928 1.93411 A4 1.88605 0.01210 0.00855 0.03117 0.03662 1.92266 A5 1.89488 0.01295 0.00797 0.03424 0.03928 1.93416 A6 1.91496 0.01284 0.00042 0.06310 0.05982 1.97478 A7 1.98643 -0.06120 -0.03357 -0.18715 -0.22204 1.76439 A8 1.88611 0.01210 0.00856 0.03117 0.03663 1.92273 A9 1.89486 0.01294 0.00797 0.03422 0.03926 1.93412 A10 1.88617 0.01209 0.00856 0.03114 0.03660 1.92277 A11 1.89474 0.01295 0.00797 0.03424 0.03928 1.93402 A12 1.91497 0.01284 0.00042 0.06309 0.05982 1.97479 A13 1.15515 0.06120 0.03358 0.18715 0.22204 1.37719 A14 1.15514 0.06120 0.03358 0.18715 0.22204 1.37718 D1 -0.00447 -0.00015 0.00043 -0.00055 0.00000 -0.00447 D2 -2.09939 0.01480 0.00497 0.05662 0.06168 -2.03771 D3 2.10784 -0.01458 -0.00564 -0.05538 -0.06123 2.04660 D4 0.00447 0.00015 -0.00043 0.00055 0.00000 0.00447 D5 2.09943 -0.01481 -0.00496 -0.05663 -0.06169 2.03773 D6 -2.10781 0.01458 0.00563 0.05539 0.06124 -2.04657 D7 0.00447 0.00015 -0.00043 0.00055 0.00000 0.00447 D8 2.09954 -0.01481 -0.00496 -0.05665 -0.06170 2.03783 D9 -2.10766 0.01457 0.00564 0.05536 0.06123 -2.04643 D10 -0.00447 -0.00015 0.00043 -0.00055 0.00000 -0.00447 D11 -2.09950 0.01481 0.00496 0.05664 0.06170 -2.03781 D12 2.10772 -0.01457 -0.00564 -0.05536 -0.06122 2.04651 Item Value Threshold Converged? Maximum Force 0.061199 0.000450 NO RMS Force 0.023563 0.000300 NO Maximum Displacement 0.244761 0.001800 NO RMS Displacement 0.139759 0.001200 NO Predicted change in Energy=-3.745939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.412629 2.561733 -0.002425 2 13 0 1.602241 0.547058 -0.001985 3 17 0 1.818861 2.778478 -0.007106 4 17 0 -0.629284 0.330318 -0.007137 5 17 0 -1.228823 3.377857 -1.777326 6 17 0 2.418990 -0.269561 -1.776380 7 35 0 2.505999 -0.356886 1.907973 8 35 0 -1.317048 3.466187 1.906964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849319 0.000000 3 Cl 2.241996 2.241916 0.000000 4 Cl 2.241913 2.242032 3.462210 0.000000 5 Cl 2.117193 4.379518 3.575096 3.574984 0.000000 6 Cl 4.379635 2.117173 3.575056 3.575199 5.158507 7 Br 4.548224 2.298223 3.737671 3.737632 6.440390 8 Br 2.298212 4.548368 3.737717 3.737710 3.686404 6 7 8 6 Cl 0.000000 7 Br 3.686414 0.000000 8 Br 6.440560 5.406623 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 -1.424629 0.446159 -0.000033 2 13 0 1.424690 0.446182 0.000051 3 17 0 0.000042 0.451117 1.731103 4 17 0 -0.000012 0.451057 -1.731107 5 17 0 -2.579140 2.220873 -0.000108 6 17 0 2.579367 2.220764 0.000075 7 35 0 2.703238 -1.463568 -0.000053 8 35 0 -2.703385 -1.463438 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5514768 0.2607966 0.2075419 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 837.8372203516 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4268. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.18D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40160644 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4268. 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 -0.030595578 0.030600495 -0.000911824 2 13 0.030587292 -0.030601423 -0.000886115 3 17 -0.002175960 -0.002166930 -0.000118363 4 17 0.002182892 0.002167167 -0.000119195 5 17 0.004629017 -0.004626527 0.001698597 6 17 -0.004629223 0.004627134 0.001692528 7 35 -0.003793098 0.003794292 -0.000680103 8 35 0.003794658 -0.003794207 -0.000675526 ------------------------------------------------------------------- Cartesian Forces: Max 0.030601423 RMS 0.012771986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023797115 RMS 0.009875111 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.39D-02 DEPred=-3.75D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5450D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08910 0.10119 0.12613 0.14475 Eigenvalues --- 0.16392 0.17088 0.17783 0.18362 0.19494 Eigenvalues --- 0.19766 0.19767 0.19827 0.19828 0.25445 Eigenvalues --- 2.37780 2.65922 2.84103 RFO step: Lambda=-2.70963236D-03 EMin= 8.88201642D-02 Quartic linear search produced a step of 1.03303. Iteration 1 RMS(Cart)= 0.11343771 RMS(Int)= 0.01238883 Iteration 2 RMS(Cart)= 0.01568780 RMS(Int)= 0.00467891 Iteration 3 RMS(Cart)= 0.00012695 RMS(Int)= 0.00467771 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00467771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23676 0.00877 -0.06223 0.03183 -0.03040 4.20636 R2 4.23660 0.00878 -0.06222 0.03183 -0.03039 4.20621 R3 4.00091 -0.00499 -0.02663 -0.02278 -0.04941 3.95151 R4 4.34299 -0.00355 -0.04162 -0.02665 -0.06827 4.27472 R5 4.23661 0.00878 -0.06222 0.03183 -0.03039 4.20622 R6 4.23683 0.00877 -0.06223 0.03183 -0.03040 4.20642 R7 4.00088 -0.00499 -0.02660 -0.02277 -0.04937 3.95150 R8 4.34301 -0.00355 -0.04166 -0.02665 -0.06830 4.27471 A1 1.76441 -0.02380 -0.22938 0.00559 -0.22737 1.53704 A2 1.92270 0.00290 0.03780 -0.01488 0.01471 1.93741 A3 1.93411 0.00328 0.04058 -0.01493 0.01761 1.95172 A4 1.92266 0.00290 0.03783 -0.01486 0.01475 1.93742 A5 1.93416 0.00328 0.04058 -0.01493 0.01761 1.95177 A6 1.97478 0.00818 0.06180 0.04815 0.10132 2.07610 A7 1.76439 -0.02380 -0.22937 0.00559 -0.22736 1.53703 A8 1.92273 0.00290 0.03784 -0.01488 0.01473 1.93747 A9 1.93412 0.00327 0.04056 -0.01492 0.01761 1.95173 A10 1.92277 0.00290 0.03781 -0.01490 0.01470 1.93747 A11 1.93402 0.00328 0.04058 -0.01490 0.01764 1.95165 A12 1.97479 0.00818 0.06179 0.04815 0.10131 2.07611 A13 1.37719 0.02380 0.22938 -0.00559 0.22737 1.60456 A14 1.37718 0.02380 0.22938 -0.00559 0.22737 1.60455 D1 -0.00447 0.00000 0.00000 0.00082 0.00103 -0.00344 D2 -2.03771 0.00762 0.06372 0.02088 0.08314 -1.95457 D3 2.04660 -0.00749 -0.06326 -0.01962 -0.08162 1.96499 D4 0.00447 0.00000 0.00000 -0.00082 -0.00103 0.00344 D5 2.03773 -0.00763 -0.06373 -0.02090 -0.08317 1.95457 D6 -2.04657 0.00749 0.06326 0.01962 0.08163 -1.96494 D7 0.00447 0.00000 0.00000 -0.00082 -0.00103 0.00344 D8 2.03783 -0.00763 -0.06374 -0.02093 -0.08321 1.95463 D9 -2.04643 0.00749 0.06325 0.01958 0.08157 -1.96486 D10 -0.00447 0.00000 0.00000 0.00082 0.00103 -0.00344 D11 -2.03781 0.00763 0.06373 0.02092 0.08318 -1.95463 D12 2.04651 -0.00749 -0.06324 -0.01959 -0.08158 1.96493 Item Value Threshold Converged? Maximum Force 0.023797 0.000450 NO RMS Force 0.009875 0.000300 NO Maximum Displacement 0.245835 0.001800 NO RMS Displacement 0.125742 0.001200 NO Predicted change in Energy=-5.784003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.536821 2.685902 -0.001215 2 13 0 1.726422 0.422884 -0.000673 3 17 0 1.688771 2.648395 -0.004752 4 17 0 -0.499201 0.460391 -0.004790 5 17 0 -1.276887 3.425973 -1.811485 6 17 0 2.467058 -0.317670 -1.810511 7 35 0 2.549927 -0.400763 1.938516 8 35 0 -1.360963 3.510071 1.937488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.200550 0.000000 3 Cl 2.225910 2.225834 0.000000 4 Cl 2.225832 2.225943 3.094282 0.000000 5 Cl 2.091048 4.617082 3.558657 3.558598 0.000000 6 Cl 4.617173 2.091046 3.558657 3.558749 5.294524 7 Br 4.776826 2.262080 3.716886 3.716880 6.584141 8 Br 2.262086 4.776938 3.716941 3.716937 3.750859 6 7 8 6 Cl 0.000000 7 Br 3.750863 0.000000 8 Br 6.584287 5.530794 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 -1.600250 0.451554 -0.000041 2 13 0 1.600300 0.451547 0.000049 3 17 0 0.000034 0.455390 1.547134 4 17 0 -0.000009 0.455364 -1.547148 5 17 0 -2.647168 2.261649 -0.000054 6 17 0 2.647356 2.261560 0.000047 7 35 0 2.765336 -1.487447 -0.000035 8 35 0 -2.765458 -1.487344 0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5623812 0.2523406 0.1969064 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 838.7248554101 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4257. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.18D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41180375 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4257. 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 -0.009655632 0.009662652 -0.001939443 2 13 0.009649079 -0.009663232 -0.001932410 3 17 0.017623649 0.017633659 0.000063772 4 17 -0.017617146 -0.017633629 0.000062658 5 17 -0.000207450 0.000208328 -0.002248061 6 17 0.000206645 -0.000207331 -0.002247422 7 35 0.001056958 -0.001056558 0.004121427 8 35 -0.001056103 0.001056110 0.004119478 ------------------------------------------------------------------- Cartesian Forces: Max 0.017633659 RMS 0.008346979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014221633 RMS 0.005606182 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= -1.02D-02 DEPred=-5.78D-03 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 1.4270D+00 1.6476D+00 Trust test= 1.76D+00 RLast= 5.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08988 0.10118 0.11541 0.15472 Eigenvalues --- 0.16183 0.17088 0.17860 0.17860 0.17912 Eigenvalues --- 0.17912 0.17973 0.20146 0.20408 0.24549 Eigenvalues --- 2.53181 2.56150 2.84103 RFO step: Lambda=-4.48301526D-03 EMin= 8.88201642D-02 Quartic linear search produced a step of -0.22674. Iteration 1 RMS(Cart)= 0.03145110 RMS(Int)= 0.00079301 Iteration 2 RMS(Cart)= 0.00086652 RMS(Int)= 0.00064830 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00064830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20636 0.01421 0.00689 0.07767 0.08456 4.29093 R2 4.20621 0.01422 0.00689 0.07767 0.08456 4.29077 R3 3.95151 0.00209 0.01120 -0.00652 0.00468 3.95619 R4 4.27472 0.00430 0.01548 0.01792 0.03340 4.30813 R5 4.20622 0.01422 0.00689 0.07767 0.08456 4.29078 R6 4.20642 0.01421 0.00689 0.07767 0.08457 4.29099 R7 3.95150 0.00209 0.01119 -0.00652 0.00467 3.95618 R8 4.27471 0.00430 0.01549 0.01793 0.03342 4.30813 A1 1.53704 0.00667 0.05155 -0.00795 0.04419 1.58123 A2 1.93741 -0.00179 -0.00334 -0.00764 -0.00983 1.92758 A3 1.95172 -0.00194 -0.00399 -0.00719 -0.01006 1.94166 A4 1.93742 -0.00179 -0.00335 -0.00762 -0.00982 1.92760 A5 1.95177 -0.00194 -0.00399 -0.00718 -0.01006 1.94171 A6 2.07610 0.00181 -0.02297 0.02680 0.00457 2.08066 A7 1.53703 0.00667 0.05155 -0.00795 0.04419 1.58122 A8 1.93747 -0.00179 -0.00334 -0.00763 -0.00983 1.92763 A9 1.95173 -0.00194 -0.00399 -0.00718 -0.01005 1.94168 A10 1.93747 -0.00179 -0.00333 -0.00765 -0.00984 1.92762 A11 1.95165 -0.00194 -0.00400 -0.00716 -0.01004 1.94161 A12 2.07611 0.00181 -0.02297 0.02679 0.00457 2.08067 A13 1.60456 -0.00667 -0.05155 0.00795 -0.04419 1.56037 A14 1.60455 -0.00667 -0.05155 0.00795 -0.04419 1.56035 D1 -0.00344 0.00005 -0.00023 0.00021 -0.00004 -0.00348 D2 -1.95457 -0.00048 -0.01885 0.01250 -0.00590 -1.96047 D3 1.96499 0.00049 0.01851 -0.01187 0.00620 1.97119 D4 0.00344 -0.00005 0.00023 -0.00021 0.00004 0.00348 D5 1.95457 0.00048 0.01886 -0.01251 0.00589 1.96045 D6 -1.96494 -0.00049 -0.01851 0.01187 -0.00620 -1.97115 D7 0.00344 -0.00005 0.00023 -0.00021 0.00004 0.00348 D8 1.95463 0.00048 0.01887 -0.01253 0.00588 1.96050 D9 -1.96486 -0.00049 -0.01850 0.01184 -0.00622 -1.97108 D10 -0.00344 0.00005 -0.00023 0.00021 -0.00004 -0.00348 D11 -1.95463 -0.00048 -0.01886 0.01252 -0.00588 -1.96051 D12 1.96493 0.00049 0.01850 -0.01185 0.00621 1.97114 Item Value Threshold Converged? Maximum Force 0.014222 0.000450 NO RMS Force 0.005606 0.000300 NO Maximum Displacement 0.089248 0.001800 NO RMS Displacement 0.031766 0.001200 NO Predicted change in Energy=-3.335188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.534633 2.683709 -0.004506 2 13 0 1.724232 0.425074 -0.003955 3 17 0 1.735992 2.695621 -0.008164 4 17 0 -0.546426 0.413163 -0.008207 5 17 0 -1.272626 3.421730 -1.819317 6 17 0 2.462791 -0.313416 -1.818338 7 35 0 2.551047 -0.401869 1.953052 8 35 0 -1.362070 3.511172 1.952014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194355 0.000000 3 Cl 2.270660 2.270581 0.000000 4 Cl 2.270579 2.270693 3.227855 0.000000 5 Cl 2.093525 4.610494 3.585986 3.585939 0.000000 6 Cl 4.610564 2.093520 3.585983 3.586067 5.282486 7 Br 4.782703 2.279765 3.755679 3.755682 6.593266 8 Br 2.279762 4.782789 3.755717 3.755715 3.773451 6 7 8 6 Cl 0.000000 7 Br 3.773459 0.000000 8 Br 6.593375 5.533929 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 -1.597158 0.458186 -0.000045 2 13 0 1.597197 0.458187 0.000048 3 17 0 0.000028 0.462152 1.613918 4 17 0 -0.000014 0.462131 -1.613937 5 17 0 -2.641172 2.272816 -0.000038 6 17 0 2.641315 2.272752 0.000038 7 35 0 2.766919 -1.498616 -0.000030 8 35 0 -2.767010 -1.498536 0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5475613 0.2506668 0.1962820 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.0031286953 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.16D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41564930 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005836228 0.005841647 0.001047764 2 13 0.005830289 -0.005841604 0.001055364 3 17 0.004149712 0.004156257 0.000190143 4 17 -0.004144088 -0.004156237 0.000189584 5 17 0.000378767 -0.000378180 -0.001088881 6 17 -0.000379268 0.000378586 -0.001089629 7 35 -0.000908398 0.000908898 -0.000152872 8 35 0.000909215 -0.000909367 -0.000151474 ------------------------------------------------------------------- Cartesian Forces: Max 0.005841647 RMS 0.002984871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004353919 RMS 0.001677313 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 6 7 8 DE= -3.85D-03 DEPred=-3.34D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.4000D+00 5.9863D-01 Trust test= 1.15D+00 RLast= 2.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08678 0.08882 0.09753 0.10124 0.13951 Eigenvalues --- 0.15905 0.17088 0.17241 0.18205 0.18205 Eigenvalues --- 0.18259 0.18259 0.19888 0.20267 0.24507 Eigenvalues --- 2.51927 2.59190 2.84103 RFO step: Lambda=-6.62338551D-04 EMin= 8.67757262D-02 Quartic linear search produced a step of 0.30923. Iteration 1 RMS(Cart)= 0.01401202 RMS(Int)= 0.00010473 Iteration 2 RMS(Cart)= 0.00010623 RMS(Int)= 0.00002214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29093 0.00435 0.02615 0.02251 0.04866 4.33959 R2 4.29077 0.00435 0.02615 0.02251 0.04866 4.33944 R3 3.95619 0.00068 0.00145 -0.00074 0.00071 3.95690 R4 4.30813 -0.00079 0.01033 -0.02379 -0.01346 4.29467 R5 4.29078 0.00435 0.02615 0.02251 0.04866 4.33944 R6 4.29099 0.00434 0.02615 0.02251 0.04866 4.33965 R7 3.95618 0.00068 0.00145 -0.00073 0.00071 3.95689 R8 4.30813 -0.00079 0.01033 -0.02380 -0.01347 4.29467 A1 1.58123 -0.00039 0.01367 -0.01903 -0.00539 1.57585 A2 1.92758 -0.00046 -0.00304 -0.00271 -0.00579 1.92179 A3 1.94166 -0.00070 -0.00311 -0.00412 -0.00727 1.93439 A4 1.92760 -0.00045 -0.00304 -0.00270 -0.00577 1.92182 A5 1.94171 -0.00070 -0.00311 -0.00412 -0.00728 1.93443 A6 2.08066 0.00201 0.00141 0.02181 0.02319 2.10385 A7 1.58122 -0.00039 0.01367 -0.01903 -0.00539 1.57583 A8 1.92763 -0.00046 -0.00304 -0.00271 -0.00579 1.92184 A9 1.94168 -0.00070 -0.00311 -0.00411 -0.00727 1.93441 A10 1.92762 -0.00046 -0.00304 -0.00273 -0.00580 1.92182 A11 1.94161 -0.00070 -0.00311 -0.00410 -0.00725 1.93436 A12 2.08067 0.00201 0.00141 0.02181 0.02319 2.10386 A13 1.56037 0.00039 -0.01367 0.01904 0.00539 1.56576 A14 1.56035 0.00039 -0.01367 0.01904 0.00539 1.56574 D1 -0.00348 0.00013 -0.00001 0.00108 0.00106 -0.00243 D2 -1.96047 0.00085 -0.00182 0.01217 0.01034 -1.95013 D3 1.97119 -0.00092 0.00192 -0.01227 -0.01034 1.96085 D4 0.00348 -0.00013 0.00001 -0.00108 -0.00106 0.00243 D5 1.96045 -0.00085 0.00182 -0.01218 -0.01036 1.95010 D6 -1.97115 0.00092 -0.00192 0.01227 0.01034 -1.96081 D7 0.00348 -0.00013 0.00001 -0.00108 -0.00106 0.00243 D8 1.96050 -0.00086 0.00182 -0.01220 -0.01038 1.95013 D9 -1.97108 0.00092 -0.00192 0.01225 0.01031 -1.96077 D10 -0.00348 0.00013 -0.00001 0.00108 0.00106 -0.00243 D11 -1.96051 0.00085 -0.00182 0.01219 0.01036 -1.95015 D12 1.97114 -0.00092 0.00192 -0.01226 -0.01032 1.96082 Item Value Threshold Converged? Maximum Force 0.004354 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.030079 0.001800 NO RMS Displacement 0.013974 0.001200 NO Predicted change in Energy=-5.025040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.550551 2.699620 -0.003798 2 13 0 1.740147 0.409161 -0.003216 3 17 0 1.745852 2.705485 -0.006270 4 17 0 -0.556288 0.403298 -0.006318 5 17 0 -1.274320 3.423449 -1.830449 6 17 0 2.464474 -0.315123 -1.829460 7 35 0 2.547719 -0.398519 1.961566 8 35 0 -1.358727 3.507812 1.960525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239366 0.000000 3 Cl 2.296411 2.296333 0.000000 4 Cl 2.296331 2.296444 3.255751 0.000000 5 Cl 2.093902 4.638073 3.600631 3.600602 0.000000 6 Cl 4.638113 2.093897 3.600627 3.600691 5.287296 7 Br 4.802124 2.272639 3.761676 3.761694 6.602636 8 Br 2.272639 4.802180 3.761704 3.761701 3.792852 6 7 8 6 Cl 0.000000 7 Br 3.792856 0.000000 8 Br 6.602703 5.524468 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 -1.619669 0.459297 -0.000046 2 13 0 1.619697 0.459297 0.000046 3 17 0 0.000023 0.462089 1.627865 4 17 0 -0.000020 0.462079 -1.627886 5 17 0 -2.643604 2.285765 -0.000013 6 17 0 2.643693 2.285724 0.000020 7 35 0 2.762206 -1.505280 -0.000020 8 35 0 -2.762262 -1.505231 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5414012 0.2501915 0.1956735 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6106320362 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41623811 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 -0.000652219 0.000656916 -0.000501718 2 13 0.000647447 -0.000656848 -0.000498663 3 17 0.000026777 0.000031435 0.000070476 4 17 -0.000021908 -0.000031392 0.000070235 5 17 0.000275386 -0.000275237 -0.000356968 6 17 -0.000275759 0.000275381 -0.000357723 7 35 -0.000075428 0.000075681 0.000787065 8 35 0.000075706 -0.000075937 0.000787295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787295 RMS 0.000410391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989470 RMS 0.000395779 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.89D-04 DEPred=-5.03D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.4000D+00 3.3181D-01 Trust test= 1.17D+00 RLast= 1.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07206 0.08882 0.09616 0.10122 0.13382 Eigenvalues --- 0.16008 0.17088 0.17206 0.18137 0.18137 Eigenvalues --- 0.18184 0.18184 0.19987 0.20329 0.25011 Eigenvalues --- 2.53096 2.59454 2.84103 RFO step: Lambda=-4.07840578D-05 EMin= 7.20552941D-02 Quartic linear search produced a step of 0.13050. Iteration 1 RMS(Cart)= 0.00528133 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000976 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33959 0.00016 0.00635 -0.00023 0.00612 4.34571 R2 4.33944 0.00017 0.00635 -0.00023 0.00612 4.34556 R3 3.95690 0.00012 0.00009 0.00016 0.00025 3.95715 R4 4.29467 0.00063 -0.00176 0.00882 0.00707 4.30173 R5 4.33944 0.00017 0.00635 -0.00023 0.00612 4.34556 R6 4.33965 0.00016 0.00635 -0.00024 0.00612 4.34577 R7 3.95689 0.00012 0.00009 0.00016 0.00025 3.95714 R8 4.29467 0.00063 -0.00176 0.00882 0.00707 4.30173 A1 1.57585 -0.00025 -0.00070 -0.00370 -0.00441 1.57144 A2 1.92179 -0.00025 -0.00076 -0.00118 -0.00195 1.91984 A3 1.93439 -0.00030 -0.00095 -0.00140 -0.00236 1.93202 A4 1.92182 -0.00025 -0.00075 -0.00118 -0.00195 1.91988 A5 1.93443 -0.00031 -0.00095 -0.00140 -0.00237 1.93207 A6 2.10385 0.00099 0.00303 0.00607 0.00910 2.11295 A7 1.57583 -0.00025 -0.00070 -0.00370 -0.00441 1.57142 A8 1.92184 -0.00025 -0.00076 -0.00119 -0.00195 1.91989 A9 1.93441 -0.00030 -0.00095 -0.00140 -0.00236 1.93206 A10 1.92182 -0.00025 -0.00076 -0.00119 -0.00196 1.91986 A11 1.93436 -0.00030 -0.00095 -0.00139 -0.00235 1.93200 A12 2.10386 0.00099 0.00303 0.00607 0.00910 2.11296 A13 1.56576 0.00025 0.00070 0.00370 0.00441 1.57017 A14 1.56574 0.00025 0.00070 0.00370 0.00441 1.57015 D1 -0.00243 0.00004 0.00014 0.00032 0.00046 -0.00197 D2 -1.95013 0.00045 0.00135 0.00323 0.00457 -1.94556 D3 1.96085 -0.00044 -0.00135 -0.00296 -0.00429 1.95656 D4 0.00243 -0.00004 -0.00014 -0.00032 -0.00046 0.00197 D5 1.95010 -0.00045 -0.00135 -0.00323 -0.00457 1.94552 D6 -1.96081 0.00044 0.00135 0.00295 0.00429 -1.95652 D7 0.00243 -0.00004 -0.00014 -0.00032 -0.00046 0.00197 D8 1.95013 -0.00045 -0.00135 -0.00324 -0.00458 1.94554 D9 -1.96077 0.00044 0.00135 0.00294 0.00428 -1.95649 D10 -0.00243 0.00004 0.00014 0.00032 0.00046 -0.00197 D11 -1.95015 0.00045 0.00135 0.00324 0.00458 -1.94557 D12 1.96082 -0.00044 -0.00135 -0.00295 -0.00428 1.95654 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.013963 0.001800 NO RMS Displacement 0.005280 0.001200 NO Predicted change in Energy=-2.741000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.554704 2.703773 -0.004863 2 13 0 1.744300 0.405008 -0.004267 3 17 0 1.744944 2.704578 -0.006807 4 17 0 -0.555379 0.404205 -0.006858 5 17 0 -1.272662 3.421800 -1.836242 6 17 0 2.462810 -0.313469 -1.835249 7 35 0 2.546839 -0.397629 1.968955 8 35 0 -1.357840 3.506917 1.967909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251114 0.000000 3 Cl 2.299649 2.299571 0.000000 4 Cl 2.299569 2.299680 3.253183 0.000000 5 Cl 2.094033 4.643191 3.600998 3.600975 0.000000 6 Cl 4.643216 2.094029 3.600992 3.601046 5.282612 7 Br 4.809805 2.276379 3.764353 3.764376 6.607280 8 Br 2.276378 4.809843 3.764375 3.764368 3.806056 6 7 8 6 Cl 0.000000 7 Br 3.806062 0.000000 8 Br 6.607324 5.521956 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 -1.625546 0.462028 -0.000045 2 13 0 1.625567 0.462028 0.000045 3 17 0 0.000020 0.464298 1.626581 4 17 0 -0.000023 0.464292 -1.626601 5 17 0 -2.641277 2.293220 -0.000004 6 17 0 2.641335 2.293196 0.000011 7 35 0 2.760960 -1.510985 -0.000017 8 35 0 -2.760996 -1.510953 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5384663 0.2503433 0.1953371 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.9314441788 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41626619 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 -0.000085749 0.000090330 0.000239621 2 13 0.000081124 -0.000090254 0.000241772 3 17 -0.000140124 -0.000135777 0.000088273 4 17 0.000144778 0.000135801 0.000088114 5 17 0.000164486 -0.000164444 -0.000055976 6 17 -0.000164809 0.000164592 -0.000056421 7 35 -0.000306798 0.000307042 -0.000273009 8 35 0.000307091 -0.000307289 -0.000272374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307289 RMS 0.000191448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472374 RMS 0.000236443 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.81D-05 DEPred=-2.74D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 2.4000D+00 7.8727D-02 Trust test= 1.02D+00 RLast= 2.62D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05800 0.08882 0.10119 0.11964 0.13189 Eigenvalues --- 0.16064 0.17088 0.17165 0.18093 0.18093 Eigenvalues --- 0.18137 0.18137 0.20083 0.20361 0.25013 Eigenvalues --- 2.53503 2.59320 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.26910845D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00595 -0.00595 Iteration 1 RMS(Cart)= 0.00270746 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34571 -0.00026 0.00004 0.00018 0.00021 4.34592 R2 4.34556 -0.00026 0.00004 0.00018 0.00022 4.34577 R3 3.95715 -0.00006 0.00000 -0.00027 -0.00027 3.95688 R4 4.30173 -0.00045 0.00004 -0.00353 -0.00349 4.29824 R5 4.34556 -0.00026 0.00004 0.00018 0.00022 4.34578 R6 4.34577 -0.00027 0.00004 0.00018 0.00021 4.34598 R7 3.95714 -0.00006 0.00000 -0.00027 -0.00027 3.95688 R8 4.30173 -0.00045 0.00004 -0.00353 -0.00349 4.29824 A1 1.57144 0.00024 -0.00003 0.00012 0.00010 1.57154 A2 1.91984 -0.00015 -0.00001 -0.00093 -0.00094 1.91890 A3 1.93202 -0.00024 -0.00001 -0.00144 -0.00145 1.93057 A4 1.91988 -0.00015 -0.00001 -0.00093 -0.00094 1.91893 A5 1.93207 -0.00025 -0.00001 -0.00144 -0.00146 1.93061 A6 2.11295 0.00047 0.00005 0.00355 0.00360 2.11655 A7 1.57142 0.00024 -0.00003 0.00012 0.00010 1.57152 A8 1.91989 -0.00016 -0.00001 -0.00094 -0.00095 1.91894 A9 1.93206 -0.00024 -0.00001 -0.00144 -0.00145 1.93060 A10 1.91986 -0.00016 -0.00001 -0.00094 -0.00095 1.91891 A11 1.93200 -0.00024 -0.00001 -0.00143 -0.00145 1.93056 A12 2.11296 0.00047 0.00005 0.00355 0.00360 2.11656 A13 1.57017 -0.00024 0.00003 -0.00012 -0.00010 1.57007 A14 1.57015 -0.00024 0.00003 -0.00012 -0.00010 1.57006 D1 -0.00197 0.00005 0.00000 0.00042 0.00042 -0.00155 D2 -1.94556 0.00015 0.00003 0.00151 0.00153 -1.94402 D3 1.95656 -0.00015 -0.00003 -0.00131 -0.00133 1.95523 D4 0.00197 -0.00005 0.00000 -0.00042 -0.00042 0.00155 D5 1.94552 -0.00015 -0.00003 -0.00151 -0.00154 1.94399 D6 -1.95652 0.00015 0.00003 0.00130 0.00133 -1.95519 D7 0.00197 -0.00005 0.00000 -0.00042 -0.00042 0.00155 D8 1.94554 -0.00015 -0.00003 -0.00152 -0.00154 1.94400 D9 -1.95649 0.00015 0.00003 0.00130 0.00132 -1.95517 D10 -0.00197 0.00005 0.00000 0.00042 0.00042 -0.00155 D11 -1.94557 0.00015 0.00003 0.00151 0.00154 -1.94403 D12 1.95654 -0.00015 -0.00003 -0.00130 -0.00133 1.95521 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.006215 0.001800 NO RMS Displacement 0.002707 0.001200 NO Predicted change in Energy=-5.132128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.554705 2.703776 -0.004720 2 13 0 1.744301 0.405007 -0.004118 3 17 0 1.745057 2.704691 -0.006171 4 17 0 -0.555491 0.404093 -0.006224 5 17 0 -1.270399 3.419541 -1.837708 6 17 0 2.460541 -0.311207 -1.836713 7 35 0 2.543560 -0.394344 1.969640 8 35 0 -1.354557 3.503628 1.968594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251117 0.000000 3 Cl 2.299762 2.299686 0.000000 4 Cl 2.299684 2.299793 3.253502 0.000000 5 Cl 2.093892 4.640892 3.599793 3.599772 0.000000 6 Cl 4.640908 2.093889 3.599784 3.599832 5.276210 7 Br 4.805797 2.274532 3.761045 3.761071 6.602113 8 Br 2.274533 4.805826 3.761065 3.761055 3.808161 6 7 8 6 Cl 0.000000 7 Br 3.808166 0.000000 8 Br 6.602144 5.512668 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 -1.625550 0.462025 -0.000043 2 13 0 1.625568 0.462025 0.000044 3 17 0 0.000019 0.463806 1.626742 4 17 0 -0.000025 0.463802 -1.626760 5 17 0 -2.638084 2.294825 0.000001 6 17 0 2.638126 2.294809 0.000006 7 35 0 2.756322 -1.511523 -0.000015 8 35 0 -2.756346 -1.511499 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380202 0.2509885 0.1956762 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.1558674033 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41627319 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000193385 -0.000188876 -0.000086485 2 13 -0.000197854 0.000188890 -0.000085210 3 17 -0.000127021 -0.000122724 0.000053149 4 17 0.000131514 0.000122753 0.000053036 5 17 0.000089001 -0.000088983 -0.000049173 6 17 -0.000089211 0.000089087 -0.000049482 7 35 -0.000070424 0.000070612 0.000081958 8 35 0.000070610 -0.000070759 0.000082206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197854 RMS 0.000112147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263094 RMS 0.000147423 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.00D-06 DEPred=-5.13D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-03 DXNew= 2.4000D+00 2.6808D-02 Trust test= 1.36D+00 RLast= 8.94D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05678 0.08882 0.10138 0.11433 0.13722 Eigenvalues --- 0.16044 0.16074 0.17088 0.17566 0.18090 Eigenvalues --- 0.18090 0.18132 0.18132 0.20241 0.20368 Eigenvalues --- 2.53538 2.59326 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.18119977D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56931 -0.53679 -0.03252 Iteration 1 RMS(Cart)= 0.00355574 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34592 -0.00024 0.00032 -0.00185 -0.00153 4.34439 R2 4.34577 -0.00024 0.00032 -0.00185 -0.00153 4.34425 R3 3.95688 -0.00002 -0.00014 0.00013 -0.00001 3.95687 R4 4.29824 0.00002 -0.00176 0.00149 -0.00027 4.29798 R5 4.34578 -0.00024 0.00032 -0.00185 -0.00153 4.34425 R6 4.34598 -0.00024 0.00032 -0.00185 -0.00153 4.34444 R7 3.95688 -0.00002 -0.00014 0.00013 -0.00001 3.95687 R8 4.29824 0.00002 -0.00176 0.00149 -0.00027 4.29797 A1 1.57154 0.00022 -0.00009 0.00127 0.00118 1.57272 A2 1.91890 -0.00011 -0.00060 -0.00053 -0.00113 1.91776 A3 1.93057 -0.00015 -0.00090 -0.00077 -0.00168 1.92889 A4 1.91893 -0.00011 -0.00060 -0.00053 -0.00113 1.91780 A5 1.93061 -0.00015 -0.00091 -0.00077 -0.00168 1.92893 A6 2.11655 0.00026 0.00235 0.00128 0.00362 2.12017 A7 1.57152 0.00022 -0.00009 0.00127 0.00118 1.57270 A8 1.91894 -0.00011 -0.00060 -0.00054 -0.00114 1.91780 A9 1.93060 -0.00015 -0.00090 -0.00077 -0.00167 1.92893 A10 1.91891 -0.00011 -0.00061 -0.00054 -0.00114 1.91777 A11 1.93056 -0.00015 -0.00090 -0.00077 -0.00167 1.92889 A12 2.11656 0.00026 0.00235 0.00128 0.00362 2.12018 A13 1.57007 -0.00022 0.00009 -0.00127 -0.00118 1.56889 A14 1.57006 -0.00022 0.00009 -0.00127 -0.00118 1.56888 D1 -0.00155 0.00003 0.00026 0.00033 0.00058 -0.00096 D2 -1.94402 0.00008 0.00102 0.00048 0.00150 -1.94252 D3 1.95523 -0.00006 -0.00090 -0.00011 -0.00101 1.95422 D4 0.00155 -0.00003 -0.00026 -0.00033 -0.00058 0.00096 D5 1.94399 -0.00008 -0.00102 -0.00048 -0.00150 1.94249 D6 -1.95519 0.00006 0.00090 0.00011 0.00100 -1.95418 D7 0.00155 -0.00003 -0.00026 -0.00033 -0.00058 0.00096 D8 1.94400 -0.00008 -0.00103 -0.00049 -0.00151 1.94249 D9 -1.95517 0.00006 0.00089 0.00010 0.00100 -1.95417 D10 -0.00155 0.00003 0.00026 0.00033 0.00058 -0.00096 D11 -1.94403 0.00008 0.00103 0.00048 0.00151 -1.94252 D12 1.95521 -0.00006 -0.00089 -0.00011 -0.00100 1.95421 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.006922 0.001800 NO RMS Displacement 0.003556 0.001200 NO Predicted change in Energy=-3.356285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.553620 2.702693 -0.004914 2 13 0 1.743216 0.406090 -0.004303 3 17 0 1.745331 2.704966 -0.005689 4 17 0 -0.555763 0.403819 -0.005743 5 17 0 -1.266960 3.416109 -1.839729 6 17 0 2.457096 -0.307771 -1.838732 7 35 0 2.539910 -0.390687 1.971368 8 35 0 -1.350902 3.499965 1.970321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248053 0.000000 3 Cl 2.298952 2.298878 0.000000 4 Cl 2.298876 2.298981 3.254276 0.000000 5 Cl 2.093886 4.635749 3.597683 3.597665 0.000000 6 Cl 4.635752 2.093884 3.597672 3.597712 5.266487 7 Br 4.800481 2.274390 3.758081 3.758111 6.596091 8 Br 2.274391 4.800497 3.758098 3.758084 3.811897 6 7 8 6 Cl 0.000000 7 Br 3.811901 0.000000 8 Br 6.596104 5.502326 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 -1.624020 0.462603 -0.000040 2 13 0 1.624033 0.462604 0.000042 3 17 0 0.000018 0.463711 1.627130 4 17 0 -0.000027 0.463710 -1.627146 5 17 0 -2.633234 2.297228 0.000008 6 17 0 2.633253 2.297222 -0.000001 7 35 0 2.751158 -1.512855 -0.000012 8 35 0 -2.751168 -1.512845 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371503 0.2517973 0.1960651 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.5233513815 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41627728 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000138701 -0.000134271 -0.000093757 2 13 -0.000142979 0.000134252 -0.000093241 3 17 -0.000042054 -0.000037777 0.000029330 4 17 0.000046293 0.000037799 0.000029274 5 17 0.000018509 -0.000018514 0.000001385 6 17 -0.000018583 0.000018570 0.000001253 7 35 0.000018375 -0.000018247 0.000062850 8 35 -0.000018263 0.000018187 0.000062906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142979 RMS 0.000068412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094474 RMS 0.000050971 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.09D-06 DEPred=-3.36D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-03 DXNew= 2.4000D+00 2.5487D-02 Trust test= 1.22D+00 RLast= 8.50D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05777 0.08553 0.08882 0.10691 0.13880 Eigenvalues --- 0.14289 0.16076 0.17088 0.17458 0.18096 Eigenvalues --- 0.18096 0.18136 0.18136 0.20168 0.20370 Eigenvalues --- 2.53494 2.59363 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.82516143D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54256 -0.84614 0.25284 0.05074 Iteration 1 RMS(Cart)= 0.00114899 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34439 -0.00009 -0.00121 0.00005 -0.00115 4.34324 R2 4.34425 -0.00009 -0.00120 0.00006 -0.00115 4.34310 R3 3.95687 -0.00001 0.00006 -0.00010 -0.00003 3.95684 R4 4.29798 0.00007 0.00056 0.00001 0.00057 4.29855 R5 4.34425 -0.00009 -0.00120 0.00006 -0.00115 4.34310 R6 4.34444 -0.00009 -0.00121 0.00005 -0.00115 4.34329 R7 3.95687 -0.00001 0.00006 -0.00009 -0.00003 3.95684 R8 4.29797 0.00007 0.00056 0.00001 0.00057 4.29854 A1 1.57272 0.00009 0.00084 0.00005 0.00088 1.57360 A2 1.91776 -0.00003 -0.00023 -0.00002 -0.00025 1.91752 A3 1.92889 -0.00003 -0.00035 -0.00001 -0.00035 1.92854 A4 1.91780 -0.00003 -0.00023 -0.00002 -0.00025 1.91755 A5 1.92893 -0.00003 -0.00035 -0.00001 -0.00035 1.92858 A6 2.12017 0.00003 0.00041 0.00001 0.00042 2.12059 A7 1.57270 0.00009 0.00084 0.00005 0.00088 1.57359 A8 1.91780 -0.00003 -0.00023 -0.00002 -0.00025 1.91756 A9 1.92893 -0.00003 -0.00035 -0.00001 -0.00035 1.92858 A10 1.91777 -0.00003 -0.00023 -0.00002 -0.00025 1.91752 A11 1.92889 -0.00003 -0.00035 0.00000 -0.00035 1.92854 A12 2.12018 0.00003 0.00041 0.00001 0.00042 2.12060 A13 1.56889 -0.00009 -0.00084 -0.00005 -0.00088 1.56800 A14 1.56888 -0.00009 -0.00083 -0.00005 -0.00088 1.56799 D1 -0.00096 0.00002 0.00016 0.00016 0.00032 -0.00064 D2 -1.94252 0.00001 0.00012 0.00016 0.00028 -1.94224 D3 1.95422 0.00002 0.00007 0.00017 0.00024 1.95446 D4 0.00096 -0.00002 -0.00016 -0.00016 -0.00032 0.00064 D5 1.94249 -0.00001 -0.00012 -0.00016 -0.00028 1.94221 D6 -1.95418 -0.00002 -0.00008 -0.00017 -0.00025 -1.95443 D7 0.00096 -0.00002 -0.00016 -0.00016 -0.00032 0.00064 D8 1.94249 -0.00001 -0.00012 -0.00016 -0.00028 1.94220 D9 -1.95417 -0.00002 -0.00008 -0.00017 -0.00025 -1.95442 D10 -0.00096 0.00002 0.00016 0.00016 0.00032 -0.00064 D11 -1.94252 0.00001 0.00012 0.00016 0.00028 -1.94224 D12 1.95421 0.00002 0.00008 0.00017 0.00025 1.95446 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002437 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-4.550128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.552807 2.701882 -0.005003 2 13 0 1.742403 0.406901 -0.004389 3 17 0 1.745534 2.705169 -0.005402 4 17 0 -0.555965 0.403616 -0.005457 5 17 0 -1.265673 3.414824 -1.840166 6 17 0 2.455807 -0.306484 -1.839169 7 35 0 2.539127 -0.389902 1.971606 8 35 0 -1.350117 3.499177 1.970559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245755 0.000000 3 Cl 2.298343 2.298270 0.000000 4 Cl 2.298268 2.298371 3.254849 0.000000 5 Cl 2.093869 4.633163 3.596851 3.596834 0.000000 6 Cl 4.633162 2.093867 3.596838 3.596875 5.262846 7 Br 4.798559 2.274691 3.757368 3.757399 6.594092 8 Br 2.274693 4.798570 3.757383 3.757368 3.812594 6 7 8 6 Cl 0.000000 7 Br 3.812598 0.000000 8 Br 6.594099 5.500106 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 -1.622872 0.462746 -0.000038 2 13 0 1.622883 0.462747 0.000041 3 17 0 0.000018 0.463481 1.627417 4 17 0 -0.000028 0.463481 -1.627432 5 17 0 -2.631418 2.297719 0.000010 6 17 0 2.631428 2.297718 -0.000003 7 35 0 2.750051 -1.513034 -0.000011 8 35 0 -2.750055 -1.513029 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5369777 0.2520196 0.1961868 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6938743741 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41627779 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000001710 0.000002690 -0.000020524 2 13 -0.000005800 -0.000002691 -0.000020198 3 17 0.000000221 0.000004483 0.000026538 4 17 0.000003822 -0.000004476 0.000026504 5 17 0.000002954 -0.000002971 -0.000002365 6 17 -0.000002982 0.000002997 -0.000002427 7 35 0.000005388 -0.000005295 -0.000003791 8 35 -0.000005315 0.000005262 -0.000003737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026538 RMS 0.000010267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018227 RMS 0.000009782 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -5.05D-07 DEPred=-4.55D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.34D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05548 0.07050 0.08882 0.12069 0.14068 Eigenvalues --- 0.14362 0.16072 0.17088 0.17476 0.18103 Eigenvalues --- 0.18103 0.18142 0.18143 0.20143 0.20368 Eigenvalues --- 2.53436 2.59391 2.84099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.02679164D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21521 -0.31084 0.15088 -0.04672 -0.00854 Iteration 1 RMS(Cart)= 0.00023600 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34324 0.00000 -0.00004 0.00000 -0.00004 4.34320 R2 4.34310 0.00000 -0.00004 0.00000 -0.00004 4.34306 R3 3.95684 0.00000 -0.00002 0.00002 0.00000 3.95684 R4 4.29855 0.00000 0.00002 0.00000 0.00001 4.29856 R5 4.34310 0.00000 -0.00004 0.00000 -0.00004 4.34306 R6 4.34329 0.00000 -0.00004 -0.00001 -0.00004 4.34325 R7 3.95684 0.00000 -0.00002 0.00002 0.00000 3.95684 R8 4.29854 0.00000 0.00002 0.00000 0.00001 4.29856 A1 1.57360 0.00000 0.00004 0.00000 0.00004 1.57364 A2 1.91752 0.00000 -0.00001 0.00000 -0.00001 1.91750 A3 1.92854 0.00000 -0.00002 0.00000 -0.00001 1.92853 A4 1.91755 0.00000 -0.00001 0.00000 -0.00001 1.91754 A5 1.92858 0.00000 -0.00002 0.00000 -0.00001 1.92856 A6 2.12059 0.00000 0.00002 0.00000 0.00002 2.12061 A7 1.57359 0.00000 0.00005 0.00000 0.00004 1.57363 A8 1.91756 0.00000 -0.00001 0.00000 -0.00002 1.91754 A9 1.92858 0.00000 -0.00002 0.00000 -0.00001 1.92856 A10 1.91752 0.00000 -0.00001 0.00000 -0.00002 1.91750 A11 1.92854 0.00000 -0.00002 0.00000 -0.00001 1.92853 A12 2.12060 0.00000 0.00002 0.00000 0.00002 2.12062 A13 1.56800 0.00000 -0.00004 0.00000 -0.00004 1.56796 A14 1.56799 0.00000 -0.00004 0.00000 -0.00004 1.56795 D1 -0.00064 0.00002 0.00004 0.00016 0.00020 -0.00043 D2 -1.94224 0.00001 0.00004 0.00017 0.00021 -1.94204 D3 1.95446 0.00002 0.00004 0.00016 0.00020 1.95467 D4 0.00064 -0.00002 -0.00004 -0.00016 -0.00020 0.00043 D5 1.94221 -0.00001 -0.00004 -0.00016 -0.00021 1.94200 D6 -1.95443 -0.00002 -0.00004 -0.00017 -0.00020 -1.95464 D7 0.00064 -0.00002 -0.00004 -0.00016 -0.00020 0.00043 D8 1.94220 -0.00001 -0.00004 -0.00017 -0.00021 1.94200 D9 -1.95442 -0.00002 -0.00004 -0.00017 -0.00021 -1.95463 D10 -0.00064 0.00002 0.00004 0.00016 0.00020 -0.00043 D11 -1.94224 0.00001 0.00004 0.00017 0.00021 -1.94203 D12 1.95446 0.00002 0.00004 0.00017 0.00020 1.95466 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000476 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.637042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2983 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2983 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0939 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2747 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2983 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2984 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0939 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2747 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1607 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8656 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.4973 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8677 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.4993 -DE/DX = 0.0 ! ! A6 A(5,1,8) 121.5009 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1599 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8678 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.4993 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8657 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.497 -DE/DX = 0.0 ! ! A12 A(6,2,7) 121.5013 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.84 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8394 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0366 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.2822 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 111.9825 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0366 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.2802 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -111.9806 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0366 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 111.2801 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) -111.9801 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0366 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -111.2821 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) 111.9822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.552807 2.701882 -0.005003 2 13 0 1.742403 0.406901 -0.004389 3 17 0 1.745534 2.705169 -0.005402 4 17 0 -0.555965 0.403616 -0.005457 5 17 0 -1.265673 3.414824 -1.840166 6 17 0 2.455807 -0.306484 -1.839169 7 35 0 2.539127 -0.389902 1.971606 8 35 0 -1.350117 3.499177 1.970559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245755 0.000000 3 Cl 2.298343 2.298270 0.000000 4 Cl 2.298268 2.298371 3.254849 0.000000 5 Cl 2.093869 4.633163 3.596851 3.596834 0.000000 6 Cl 4.633162 2.093867 3.596838 3.596875 5.262846 7 Br 4.798559 2.274691 3.757368 3.757399 6.594092 8 Br 2.274693 4.798570 3.757383 3.757368 3.812594 6 7 8 6 Cl 0.000000 7 Br 3.812598 0.000000 8 Br 6.594099 5.500106 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 -1.622872 0.462746 -0.000038 2 13 0 1.622883 0.462747 0.000041 3 17 0 0.000018 0.463481 1.627417 4 17 0 -0.000028 0.463481 -1.627432 5 17 0 -2.631418 2.297719 0.000010 6 17 0 2.631428 2.297718 -0.000003 7 35 0 2.750051 -1.513034 -0.000011 8 35 0 -2.750055 -1.513029 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5369777 0.2520196 0.1961868 ********************************************************************** 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 -- -101.59183-101.59181-101.53729-101.53728 -56.16351 Alpha occ. eigenvalues -- -56.16349 -9.52755 -9.52749 -9.47105 -9.47102 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23067 -7.23066 -7.22600 -7.22600 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25134 -4.25132 -2.80533 Alpha occ. eigenvalues -- -2.80532 -2.80454 -2.80450 -2.80282 -2.80282 Alpha occ. eigenvalues -- -0.91062 -0.88774 -0.83724 -0.83567 -0.78012 Alpha occ. eigenvalues -- -0.77939 -0.51120 -0.50843 -0.46390 -0.43571 Alpha occ. eigenvalues -- -0.42592 -0.41235 -0.41197 -0.40141 -0.38673 Alpha occ. eigenvalues -- -0.37252 -0.35492 -0.35258 -0.35065 -0.34945 Alpha occ. eigenvalues -- -0.32287 -0.32276 -0.31967 -0.31905 Alpha virt. eigenvalues -- -0.06384 -0.04775 -0.03207 0.01411 0.01932 Alpha virt. eigenvalues -- 0.02802 0.03035 0.05135 0.08360 0.11547 Alpha virt. eigenvalues -- 0.13395 0.14620 0.14927 0.17126 0.18198 Alpha virt. eigenvalues -- 0.19691 0.27899 0.32847 0.33008 0.33485 Alpha virt. eigenvalues -- 0.33664 0.34859 0.37539 0.37718 0.37825 Alpha virt. eigenvalues -- 0.40940 0.43201 0.43772 0.47874 0.47933 Alpha virt. eigenvalues -- 0.50551 0.51311 0.52096 0.53688 0.54148 Alpha virt. eigenvalues -- 0.54374 0.55268 0.55308 0.58693 0.61790 Alpha virt. eigenvalues -- 0.61983 0.63147 0.64125 0.65066 0.65098 Alpha virt. eigenvalues -- 0.66646 0.69243 0.73909 0.79879 0.80721 Alpha virt. eigenvalues -- 0.81571 0.84435 0.84526 0.85537 0.85675 Alpha virt. eigenvalues -- 0.85748 0.86046 0.89704 0.95227 0.95311 Alpha virt. eigenvalues -- 0.97371 0.97510 1.05773 1.06495 1.09194 Alpha virt. eigenvalues -- 1.14454 1.25502 1.25826 19.16218 19.51583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289914 -0.043727 0.198998 0.199031 0.420096 -0.004522 2 Al -0.043727 11.289911 0.199030 0.198992 -0.004522 0.420096 3 Cl 0.198998 0.199030 16.884292 -0.050033 -0.018393 -0.018393 4 Cl 0.199031 0.198992 -0.050033 16.884306 -0.018394 -0.018392 5 Cl 0.420096 -0.004522 -0.018393 -0.018394 16.823472 0.000022 6 Cl -0.004522 0.420096 -0.018393 -0.018392 0.000022 16.823466 7 Br -0.002259 0.449219 -0.018084 -0.018083 -0.000003 -0.017291 8 Br 0.449219 -0.002259 -0.018084 -0.018084 -0.017291 -0.000003 7 8 1 Al -0.002259 0.449219 2 Al 0.449219 -0.002259 3 Cl -0.018084 -0.018084 4 Cl -0.018083 -0.018084 5 Cl -0.000003 -0.017291 6 Cl -0.017291 -0.000003 7 Br 6.755428 0.000004 8 Br 0.000004 6.755432 Mulliken charges: 1 1 Al 0.493251 2 Al 0.493260 3 Cl -0.159332 4 Cl -0.159343 5 Cl -0.184988 6 Cl -0.184984 7 Br -0.148930 8 Br -0.148933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493251 2 Al 0.493260 3 Cl -0.159332 4 Cl -0.159343 5 Cl -0.184988 6 Cl -0.184984 7 Br -0.148930 8 Br -0.148933 Electronic spatial extent (au): = 2834.8924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1894 Z= 0.0001 Tot= 0.1894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8608 YY= -114.4940 ZZ= -102.9091 XY= 0.0001 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4395 YY= -3.0727 ZZ= 8.5122 XY= 0.0001 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -115.3697 ZZZ= 0.0004 XYY= 0.0005 XXY= -38.0520 XXZ= 0.0000 XZZ= 0.0001 YZZ= -32.8044 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3095.1109 YYYY= -1429.2502 ZZZZ= -521.4546 XXXY= 0.0000 XXXZ= -0.0004 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= -0.0022 ZZZY= 0.0000 XXYY= -767.7360 XXZZ= -572.3718 YYZZ= -330.7229 XXYZ= -0.0001 YYXZ= -0.0017 ZZXY= -0.0001 N-N= 8.256938743741D+02 E-N=-7.234812755934D+03 KE= 2.329922350154D+03 1\1\GINC-CX1-27-4-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\04-Mar-2015\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid =ultrafine\\Al2Cl4Br2_isomer_1_OPT\\0,1\Al,-0.5528072161,2.7018821266, -0.0050027299\Al,1.7424027536,0.406901269,-0.0043889849\Cl,1.745533733 ,2.7051690205,-0.0054019862\Cl,-0.5559652487,0.4036162968,-0.005457138 2\Cl,-1.2656734048,3.4148237812,-1.8401660188\Cl,2.4558066325,-0.30648 43336,-1.8391686943\Br,2.5391271159,-0.3899018386,1.9716057246\Br,-1.3 501174753,3.499177258,1.9705587777\\Version=ES64L-G09RevD.01\State=1-A \HF=-2352.4162778\RMSD=1.849e-09\RMSF=1.027e-05\Dipole=0.0000663,-0.00 00349,-0.0744976\Quadrupole=1.142275,1.1421995,-2.2844745,5.186375,-0. 0001792,0.000366\PG=C01 [X(Al2Br2Cl4)]\\@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 10 minutes 28.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Wed Mar 4 17:28:23 2015.