Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102257/Gau-7045.inp" -scrdir="/home/scan-user-1/run/102257/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7046. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8294190.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo =read gfinput ---------------------------------------------------------------------- 1/7=10,14=-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; 1/7=10,14=-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; 1/7=10,14=-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; -------------------------------------- HLL Al2Cl4Br2 optimisation isomer 3 pp -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.05296 -0.42056 0. Al -4.0836 0.14527 -1.49292 Cl -4.12296 -0.42055 0. Cl -2.69629 0.08384 -0.87365 Cl -2.30632 -2.53246 0. Cl -4.04365 -1.53213 -2.97695 Br -2.25628 0.70609 1.95143 Br -5.3982 1.94373 -2.35861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.07 estimate D2E/DX2 ! ! R2 R(1,4) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 1.597 estimate D2E/DX2 ! ! R6 R(2,4) 1.5205 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,7) 109.4713 estimate D2E/DX2 ! ! A6 A(5,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 68.1267 estimate D2E/DX2 ! ! A8 A(3,2,6) 110.7604 estimate D2E/DX2 ! ! A9 A(3,2,8) 126.274 estimate D2E/DX2 ! ! A10 A(4,2,6) 102.9033 estimate D2E/DX2 ! ! A11 A(4,2,8) 132.8272 estimate D2E/DX2 ! ! A12 A(6,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(1,3,2) 88.5879 estimate D2E/DX2 ! ! A14 A(1,4,2) 92.7196 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 9.2434 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -110.7566 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 129.2434 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -9.7212 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 110.2788 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -129.7212 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -6.5944 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 89.4418 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -134.4736 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 6.5999 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -100.8507 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 126.4137 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 -3.052960 -0.420561 0.000000 2 13 0 -4.083596 0.145265 -1.492920 3 17 0 -4.122960 -0.420548 0.000000 4 17 0 -2.696287 0.083837 -0.873652 5 17 0 -2.306319 -2.532462 0.000000 6 17 0 -4.043649 -1.532128 -2.976954 7 35 0 -2.256279 0.706086 1.951427 8 35 0 -5.398202 1.943733 -2.358613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.900311 0.000000 3 Cl 1.070000 1.597030 0.000000 4 Cl 1.070000 1.520491 1.747303 0.000000 5 Cl 2.240000 3.543691 2.785744 2.785743 0.000000 6 Cl 3.328559 2.240000 3.178704 2.974998 3.589045 7 Br 2.390000 3.939180 2.926067 2.926067 3.781371 8 Br 4.080821 2.390000 3.574790 3.600648 5.929513 6 7 8 6 Cl 0.000000 7 Br 5.700284 0.000000 8 Br 3.781371 5.475390 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.898532 0.275644 0.039743 2 13 0 1.000808 0.246205 -0.013360 3 17 0 -0.295805 0.129399 0.911656 4 17 0 -0.280136 0.233763 -0.832457 5 17 0 -1.898715 2.276886 0.150507 6 17 0 1.674527 2.376679 -0.170784 7 35 0 -2.558929 -1.439397 -0.077797 8 35 0 2.909575 -1.191129 0.039379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7065393 0.3326317 0.2380361 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 1129.9814795708 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= 717 LenP2D= 4656. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.37D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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) = -2347.37978683 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0000 ********************************************************************** 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 -- -101.70814-101.70610-101.52764-101.51263 -56.45941 Alpha occ. eigenvalues -- -56.18424 -9.76746 -9.76326 -9.45993 -9.44555 Alpha occ. eigenvalues -- -7.54033 -7.53642 -7.49352 -7.48893 -7.48596 Alpha occ. eigenvalues -- -7.48293 -7.21990 -7.21500 -7.21460 -7.20518 Alpha occ. eigenvalues -- -7.20083 -7.20021 -4.83886 -4.33407 -3.43474 Alpha occ. eigenvalues -- -3.31165 -3.25592 -2.89835 -2.88225 -2.87037 Alpha occ. eigenvalues -- -1.27487 -1.00649 -0.84962 -0.83690 -0.80841 Alpha occ. eigenvalues -- -0.78345 -0.77127 -0.74366 -0.62328 -0.60016 Alpha occ. eigenvalues -- -0.59503 -0.42817 -0.39305 -0.37191 -0.35830 Alpha occ. eigenvalues -- -0.35480 -0.35310 -0.33781 -0.32940 -0.32708 Alpha occ. eigenvalues -- -0.32165 -0.31745 -0.30559 -0.30302 Alpha virt. eigenvalues -- -0.09730 -0.05339 -0.04723 -0.01406 0.00626 Alpha virt. eigenvalues -- 0.01469 0.04460 0.06292 0.07729 0.08950 Alpha virt. eigenvalues -- 0.09495 0.10930 0.13993 0.14975 0.16105 Alpha virt. eigenvalues -- 0.18307 0.22518 0.25328 0.26018 0.29058 Alpha virt. eigenvalues -- 0.29936 0.35224 0.36334 0.39745 0.40558 Alpha virt. eigenvalues -- 0.41740 0.44247 0.45834 0.46842 0.48512 Alpha virt. eigenvalues -- 0.50234 0.50994 0.52822 0.54644 0.56806 Alpha virt. eigenvalues -- 0.57901 0.59258 0.60772 0.63679 0.65107 Alpha virt. eigenvalues -- 0.67002 0.68600 0.69627 0.75941 0.79114 Alpha virt. eigenvalues -- 0.79732 0.83604 0.86213 0.86986 0.87871 Alpha virt. eigenvalues -- 0.88315 0.89225 0.91207 0.92956 0.93857 Alpha virt. eigenvalues -- 1.02556 1.04188 1.08481 1.13125 1.17537 Alpha virt. eigenvalues -- 1.20824 1.26813 1.28297 1.33537 1.48101 Alpha virt. eigenvalues -- 1.69499 1.78318 3.42961 19.19211 19.56804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 14.628066 -1.085549 -0.265829 -0.395869 0.414432 0.017886 2 Al -1.085549 12.472711 0.355351 0.399489 -0.052265 0.328040 3 Cl -0.265829 0.355351 18.399896 -2.038099 -0.037067 -0.018279 4 Cl -0.395869 0.399489 -2.038099 18.431387 -0.032735 -0.015236 5 Cl 0.414432 -0.052265 -0.037067 -0.032735 16.945363 -0.010256 6 Cl 0.017886 0.328040 -0.018279 -0.015236 -0.010256 16.967026 7 Br 0.412261 -0.003038 -0.043396 -0.039141 -0.017680 -0.000246 8 Br -0.010976 0.441892 -0.022236 -0.017011 -0.000085 -0.021082 7 8 1 Al 0.412261 -0.010976 2 Al -0.003038 0.441892 3 Cl -0.043396 -0.022236 4 Cl -0.039141 -0.017011 5 Cl -0.017680 -0.000085 6 Cl -0.000246 -0.021082 7 Br 6.885757 -0.000065 8 Br -0.000065 6.783373 Mulliken charges: 1 1 Al -0.714421 2 Al 0.143369 3 Cl 0.669659 4 Cl 0.707215 5 Cl -0.209706 6 Cl -0.247853 7 Br -0.194453 8 Br -0.153810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.714421 2 Al 0.143369 3 Cl 0.669659 4 Cl 0.707215 5 Cl -0.209706 6 Cl -0.247853 7 Br -0.194453 8 Br -0.153810 Electronic spatial extent (au): = 1958.3098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1015 Y= -1.8652 Z= 0.0536 Tot= 2.1669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.1466 YY= -114.9717 ZZ= -97.9152 XY= -1.2867 XZ= 0.3111 YZ= -0.0691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8021 YY= -3.6273 ZZ= 13.4293 XY= -1.2867 XZ= 0.3111 YZ= -0.0691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.5716 YYY= -103.6533 ZZZ= -1.2952 XYY= 7.5707 XXY= -30.5074 XXZ= 0.0426 XZZ= 1.1734 YZZ= -27.9098 YYZ= -0.5011 XYZ= 1.7224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2272.7018 YYYY= -1339.6896 ZZZZ= -237.5606 XXXY= -9.3333 XXXZ= 11.6962 YYYX= 4.5567 YYYZ= 0.5947 ZZZX= 10.1192 ZZZY= 1.9758 XXYY= -617.0762 XXZZ= -404.5194 YYZZ= -260.4773 XXYZ= -0.1703 YYXZ= 5.1142 ZZXY= 1.2954 N-N= 1.129981479571D+03 E-N=-7.837651983007D+03 KE= 2.347324299770D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 717 LenP2D= 4656. 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 2.783038500 -1.945889942 3.390291718 2 13 -0.672912803 0.210626731 -0.835940407 3 17 -4.561666931 -0.332593950 0.718860693 4 17 2.434044676 2.055326504 -3.320412951 5 17 0.003347764 0.007272826 0.009056881 6 17 -0.006972378 0.021011499 0.014833223 7 35 0.004748733 -0.000549713 0.007653313 8 35 0.016372439 -0.015203954 0.015657530 ------------------------------------------------------------------- Cartesian Forces: Max 4.561666931 RMS 1.668754399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 3.698295362 RMS 1.006777730 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 0.13248 0.14729 0.15892 Eigenvalues --- 0.17088 0.17088 0.17723 0.19511 0.21266 Eigenvalues --- 0.22141 0.22649 0.22651 0.24979 1.71519 Eigenvalues --- 2.84173 14.03924 15.81966 RFO step: Lambda=-2.24149106D+00 EMin= 8.88201655D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.04295961 RMS(Int)= 0.00101223 Iteration 2 RMS(Cart)= 0.00113295 RMS(Int)= 0.00021428 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00021427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 3.69830 0.00000 0.16322 0.16348 2.18549 R2 2.02201 3.63547 0.00000 0.16229 0.16264 2.18465 R3 4.23299 -0.00574 0.00000 -0.00174 -0.00174 4.23125 R4 4.51645 0.00757 0.00000 0.00237 0.00237 4.51882 R5 3.01795 1.20251 0.00000 0.11339 0.11309 3.13103 R6 2.87331 1.26796 0.00000 0.11134 0.11121 2.98452 R7 4.23299 -0.02568 0.00000 -0.00777 -0.00777 4.22522 R8 4.51645 -0.02612 0.00000 -0.00818 -0.00818 4.50827 A1 1.91063 -0.77670 0.00000 0.02669 0.02702 1.93765 A2 1.91063 0.14167 0.00000 -0.00735 -0.00739 1.90324 A3 1.91063 0.26083 0.00000 -0.00365 -0.00385 1.90678 A4 1.91063 0.14908 0.00000 -0.00719 -0.00726 1.90338 A5 1.91063 0.25275 0.00000 -0.00402 -0.00419 1.90645 A6 1.91063 -0.02763 0.00000 -0.00449 -0.00454 1.90610 A7 1.18903 1.51834 0.00000 0.07020 0.06978 1.25881 A8 1.93313 -0.02951 0.00000 -0.00236 -0.00261 1.93052 A9 2.20390 -0.59705 0.00000 -0.02696 -0.02670 2.17719 A10 1.79600 -0.18227 0.00000 -0.00690 -0.00700 1.78901 A11 2.31827 -0.45072 0.00000 -0.02091 -0.02069 2.29758 A12 1.91063 0.09121 0.00000 0.00342 0.00294 1.91357 A13 1.54615 -0.28543 0.00000 -0.04440 -0.04452 1.50163 A14 1.61826 -0.44467 0.00000 -0.05122 -0.05101 1.56725 D1 0.16133 -0.12940 0.00000 -0.00547 -0.00544 0.15589 D2 -1.93307 0.07689 0.00000 -0.00851 -0.00854 -1.94161 D3 2.25572 -0.13575 0.00000 0.00372 0.00377 2.25949 D4 -0.16967 0.14837 0.00000 0.00656 0.00645 -0.16322 D5 1.92473 -0.06245 0.00000 0.00950 0.00947 1.93420 D6 -2.26406 0.14978 0.00000 -0.00285 -0.00295 -2.26701 D7 -0.11509 -0.02620 0.00000 0.00343 0.00340 -0.11170 D8 1.56105 0.29296 0.00000 0.02028 0.02007 1.58112 D9 -2.34701 -0.36680 0.00000 -0.01227 -0.01187 -2.35887 D10 0.11519 0.02656 0.00000 -0.00379 -0.00371 0.11147 D11 -1.76018 -0.17805 0.00000 -0.01164 -0.01155 -1.77172 D12 2.20634 0.45334 0.00000 0.01682 0.01639 2.22273 Item Value Threshold Converged? Maximum Force 3.698295 0.000015 NO RMS Force 1.006778 0.000010 NO Maximum Displacement 0.132666 0.000060 NO RMS Displacement 0.042752 0.000040 NO Predicted change in Energy=-1.139439D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.036729 -0.428939 0.020161 2 13 0 -4.095589 0.150382 -1.516416 3 17 0 -4.193164 -0.438579 0.029168 4 17 0 -2.633856 0.110337 -0.919713 5 17 0 -2.288276 -2.539203 0.029338 6 17 0 -4.060301 -1.525181 -2.996430 7 35 0 -2.242442 0.696155 1.974994 8 35 0 -5.409895 1.948250 -2.371814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.953936 0.000000 3 Cl 1.156510 1.656872 0.000000 4 Cl 1.156066 1.579342 1.906075 0.000000 5 Cl 2.239081 3.590210 2.835704 2.835522 0.000000 6 Cl 3.368868 2.235889 3.217545 3.003734 3.650149 7 Br 2.391255 3.990234 2.979795 2.979214 3.775609 8 Br 4.123649 2.385672 3.597513 3.632204 5.970533 6 7 8 6 Cl 0.000000 7 Br 5.740558 0.000000 8 Br 3.778395 5.522249 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.924148 0.278252 0.038443 2 13 0 1.028789 0.248369 -0.016411 3 17 0 -0.282791 0.122785 0.988184 4 17 0 -0.270468 0.239412 -0.914280 5 17 0 -1.929342 2.275658 0.154379 6 17 0 1.705441 2.374200 -0.165361 7 35 0 -2.588602 -1.434680 -0.077985 8 35 0 2.927213 -1.195349 0.039240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6974883 0.3240291 0.2347743 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 1093.6880068109 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= 713 LenP2D= 4616. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.11D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000604 0.000021 0.000904 Ang= -0.12 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) = -2348.79635386 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0018 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 713 LenP2D= 4616. 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 2.048351084 -1.427782723 2.527885005 2 13 -0.537605138 0.158364864 -0.663192841 3 17 -3.368626745 -0.257521572 0.538745187 4 17 1.842685119 1.514684214 -2.445995172 5 17 0.002543623 0.007252501 0.007686904 6 17 -0.007163869 0.020514826 0.013610326 7 35 0.003776493 -0.000622878 0.006096725 8 35 0.016039433 -0.014889231 0.015163867 ------------------------------------------------------------------- Cartesian Forces: Max 3.368626745 RMS 1.237551800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.757646500 RMS 0.749807917 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= -1.42D+00 DEPred=-1.14D+00 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0621D-01 Trust test= 1.24D+00 RLast= 3.02D-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)= 0.06189788 RMS(Int)= 0.02859728 Iteration 2 RMS(Cart)= 0.02423704 RMS(Int)= 0.00113682 Iteration 3 RMS(Cart)= 0.00018759 RMS(Int)= 0.00110847 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00110847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18549 2.75765 0.32696 0.00000 0.32820 2.51368 R2 2.18465 2.72170 0.32528 0.00000 0.32696 2.51161 R3 4.23125 -0.00595 -0.00347 0.00000 -0.00347 4.22778 R4 4.51882 0.00595 0.00474 0.00000 0.00474 4.52356 R5 3.13103 0.90645 0.22617 0.00000 0.22467 3.35571 R6 2.98452 0.98343 0.22242 0.00000 0.22171 3.20623 R7 4.22522 -0.02450 -0.01554 0.00000 -0.01554 4.20968 R8 4.50827 -0.02549 -0.01636 0.00000 -0.01636 4.49191 A1 1.93765 -0.60712 0.05404 0.00000 0.05566 1.99332 A2 1.90324 0.11759 -0.01478 0.00000 -0.01497 1.88827 A3 1.90678 0.20027 -0.00771 0.00000 -0.00880 1.89798 A4 1.90338 0.12195 -0.01451 0.00000 -0.01488 1.88850 A5 1.90645 0.19525 -0.00837 0.00000 -0.00930 1.89714 A6 1.90610 -0.02223 -0.00907 0.00000 -0.00939 1.89671 A7 1.25881 1.07535 0.13955 0.00000 0.13747 1.39629 A8 1.93052 -0.02689 -0.00522 0.00000 -0.00663 1.92390 A9 2.17719 -0.42612 -0.05340 0.00000 -0.05217 2.12502 A10 1.78901 -0.12777 -0.01399 0.00000 -0.01464 1.77436 A11 2.29758 -0.32766 -0.04139 0.00000 -0.04031 2.25727 A12 1.91357 0.05894 0.00588 0.00000 0.00320 1.91677 A13 1.50163 -0.17185 -0.08905 0.00000 -0.08980 1.41183 A14 1.56725 -0.28934 -0.10202 0.00000 -0.10091 1.46634 D1 0.15589 -0.09133 -0.01088 0.00000 -0.01074 0.14514 D2 -1.94161 0.05981 -0.01708 0.00000 -0.01720 -1.95881 D3 2.25949 -0.10161 0.00754 0.00000 0.00772 2.26722 D4 -0.16322 0.10408 0.01290 0.00000 0.01236 -0.15086 D5 1.93420 -0.04971 0.01894 0.00000 0.01876 1.95297 D6 -2.26701 0.11125 -0.00590 0.00000 -0.00638 -2.27339 D7 -0.11170 -0.02486 0.00679 0.00000 0.00658 -0.10512 D8 1.58112 0.20648 0.04013 0.00000 0.03897 1.62009 D9 -2.35887 -0.24035 -0.02373 0.00000 -0.02170 -2.38057 D10 0.11147 0.02538 -0.00743 0.00000 -0.00702 0.10445 D11 -1.77172 -0.11886 -0.02309 0.00000 -0.02262 -1.79435 D12 2.22273 0.30663 0.03279 0.00000 0.03062 2.25335 Item Value Threshold Converged? Maximum Force 2.757646 0.000015 NO RMS Force 0.749808 0.000010 NO Maximum Displacement 0.274439 0.000060 NO RMS Displacement 0.084399 0.000040 NO Predicted change in Energy=-1.591864D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.009046 -0.443138 0.054799 2 13 0 -4.114421 0.158442 -1.554898 3 17 0 -4.338390 -0.476493 0.088280 4 17 0 -2.505871 0.163698 -1.015263 5 17 0 -2.256665 -2.549900 0.081891 6 17 0 -4.089384 -1.511364 -3.029218 7 35 0 -2.218004 0.678479 2.016008 8 35 0 -5.428470 1.953499 -2.392311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.043253 0.000000 3 Cl 1.330184 1.775765 0.000000 4 Cl 1.329086 1.696663 2.232886 0.000000 5 Cl 2.237243 3.669530 2.938134 2.937595 0.000000 6 Cl 3.437935 2.227667 3.294200 3.060941 3.757181 7 Br 2.393765 4.076544 3.089682 3.088117 3.763606 8 Br 4.193546 2.377017 3.639569 3.693403 6.038428 6 7 8 6 Cl 0.000000 7 Br 5.809628 0.000000 8 Br 3.768830 5.600539 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.967453 0.282858 0.036660 2 13 0 1.074718 0.251407 -0.021932 3 17 0 -0.254973 0.108604 1.146344 4 17 0 -0.250140 0.253258 -1.081846 5 17 0 -1.982374 2.272603 0.163576 6 17 0 1.760164 2.366871 -0.154120 7 35 0 -2.640732 -1.425001 -0.079357 8 35 0 2.954162 -1.202660 0.037966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6776383 0.3091013 0.2294898 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 1032.9516654295 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= 710 LenP2D= 4555. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.49D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001492 -0.000021 0.001773 Ang= -0.27 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2350.60271635 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0047 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4555. 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 1.070804399 -0.742720224 1.355040880 2 13 -0.347335414 0.089874855 -0.425782017 3 17 -1.756982857 -0.149852433 0.300923408 4 17 1.023558928 0.789045765 -1.264010944 5 17 0.000337406 0.009197652 0.005097368 6 17 -0.006920176 0.019319215 0.012807774 7 35 0.001377354 -0.001104941 0.001841270 8 35 0.015160360 -0.013759889 0.014082259 ------------------------------------------------------------------- Cartesian Forces: Max 1.756982857 RMS 0.655543982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.464771124 RMS 0.399338627 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 1.201 exceeds DXMaxT= 0.505 scaled by 0.840 Quartic linear search produced a step of 1.68087. Iteration 1 RMS(Cart)= 0.07349322 RMS(Int)= 0.09109317 Iteration 2 RMS(Cart)= 0.06037033 RMS(Int)= 0.02417799 Iteration 3 RMS(Cart)= 0.02061747 RMS(Int)= 0.00247529 Iteration 4 RMS(Cart)= 0.00020706 RMS(Int)= 0.00246471 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00246471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51368 1.46477 0.55166 0.00000 0.55387 3.06756 R2 2.51161 1.45720 0.54958 0.00000 0.55256 3.06417 R3 4.22778 -0.00849 -0.00584 0.00000 -0.00584 4.22194 R4 4.52356 0.00145 0.00797 0.00000 0.00797 4.53153 R5 3.35571 0.50721 0.37765 0.00000 0.37484 3.73055 R6 3.20623 0.58093 0.37266 0.00000 0.37113 3.57736 R7 4.20968 -0.02304 -0.02612 0.00000 -0.02612 4.18356 R8 4.49191 -0.02373 -0.02749 0.00000 -0.02749 4.46442 A1 1.99332 -0.36831 0.09357 0.00000 0.09646 2.08978 A2 1.88827 0.07958 -0.02517 0.00000 -0.02557 1.86270 A3 1.89798 0.11700 -0.01479 0.00000 -0.01734 1.88064 A4 1.88850 0.08051 -0.02501 0.00000 -0.02574 1.86275 A5 1.89714 0.11509 -0.01564 0.00000 -0.01788 1.87926 A6 1.89671 -0.01331 -0.01578 0.00000 -0.01680 1.87991 A7 1.39629 0.49906 0.23108 0.00000 0.22732 1.62360 A8 1.92390 -0.01648 -0.01114 0.00000 -0.01499 1.90890 A9 2.12502 -0.20298 -0.08770 0.00000 -0.08571 2.03931 A10 1.77436 -0.05357 -0.02461 0.00000 -0.02698 1.74738 A11 2.25727 -0.16318 -0.06775 0.00000 -0.06581 2.19146 A12 1.91677 0.02308 0.00538 0.00000 -0.00184 1.91493 A13 1.41183 -0.03378 -0.15094 0.00000 -0.15288 1.25895 A14 1.46634 -0.09495 -0.16962 0.00000 -0.16717 1.29917 D1 0.14514 -0.04298 -0.01806 0.00000 -0.01790 0.12725 D2 -1.95881 0.03580 -0.02891 0.00000 -0.02897 -1.98778 D3 2.26722 -0.05720 0.01298 0.00000 0.01319 2.28040 D4 -0.15086 0.04858 0.02077 0.00000 0.01973 -0.13113 D5 1.95297 -0.03078 0.03154 0.00000 0.03091 1.98388 D6 -2.27339 0.06156 -0.01072 0.00000 -0.01156 -2.28495 D7 -0.10512 -0.01926 0.01105 0.00000 0.01046 -0.09466 D8 1.62009 0.09772 0.06550 0.00000 0.06257 1.68266 D9 -2.38057 -0.09220 -0.03647 0.00000 -0.03194 -2.41251 D10 0.10445 0.01988 -0.01181 0.00000 -0.01083 0.09362 D11 -1.79435 -0.04828 -0.03803 0.00000 -0.03703 -1.83138 D12 2.25335 0.12733 0.05146 0.00000 0.04667 2.30001 Item Value Threshold Converged? Maximum Force 1.464771 0.000015 NO RMS Force 0.399339 0.000010 NO Maximum Displacement 0.485936 0.000060 NO RMS Displacement 0.139798 0.000040 NO Predicted change in Energy=-5.424750D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.977287 -0.459119 0.094386 2 13 0 -4.129753 0.165088 -1.593203 3 17 0 -4.595537 -0.545011 0.188918 4 17 0 -2.283159 0.253802 -1.185906 5 17 0 -2.217550 -2.559360 0.151204 6 17 0 -4.124463 -1.489175 -3.064428 7 35 0 -2.187884 0.655774 2.065218 8 35 0 -5.444619 1.951223 -2.406902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.136766 0.000000 3 Cl 1.623282 1.974121 0.000000 4 Cl 1.621487 1.893058 2.806303 0.000000 5 Cl 2.234153 3.757938 3.116704 3.115453 0.000000 6 Cl 3.514987 2.213846 3.420178 3.155505 3.888689 7 Br 2.397983 4.170812 3.280119 3.277266 3.741846 8 Br 4.260741 2.362468 3.700054 3.790369 6.107638 6 7 8 6 Cl 0.000000 7 Br 5.887649 0.000000 8 Br 3.743192 5.681934 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 -1.014963 0.288910 0.035953 2 13 0 1.120499 0.253330 -0.029672 3 17 0 -0.202223 0.079715 1.425462 4 17 0 -0.212746 0.286627 -1.373182 5 17 0 -2.046266 2.265135 0.185586 6 17 0 1.828508 2.348393 -0.132371 7 35 0 -2.704598 -1.408356 -0.085480 8 35 0 2.972723 -1.211842 0.031907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6394166 0.2900772 0.2242586 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 956.3432613373 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= 707 LenP2D= 4476. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.84D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003776 -0.000242 0.002837 Ang= -0.54 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) = -2351.87892513 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0078 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4476. 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 0.361612821 -0.249605044 0.475874968 2 13 -0.178518604 0.037588969 -0.225191301 3 17 -0.523725349 -0.048022654 0.097332816 4 17 0.339473137 0.241340958 -0.369588774 5 17 -0.004090240 0.014644736 0.000875684 6 17 -0.005461356 0.016894871 0.014233717 7 35 -0.002958541 -0.001815239 -0.006055572 8 35 0.013668133 -0.011026597 0.012518461 ------------------------------------------------------------------- Cartesian Forces: Max 0.523725349 RMS 0.214177839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.462135036 RMS 0.130278533 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 0.99956. Iteration 1 RMS(Cart)= 0.08202881 RMS(Int)= 0.09137535 Iteration 2 RMS(Cart)= 0.05736231 RMS(Int)= 0.02513062 Iteration 3 RMS(Cart)= 0.02200793 RMS(Int)= 0.00222820 Iteration 4 RMS(Cart)= 0.00024887 RMS(Int)= 0.00221491 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00221491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06756 0.45798 0.55363 0.00000 0.55432 3.62188 R2 3.06417 0.46214 0.55231 0.00000 0.55350 3.61767 R3 4.22194 -0.01514 -0.00584 0.00000 -0.00584 4.21610 R4 4.53153 -0.00679 0.00797 0.00000 0.00797 4.53950 R5 3.73055 0.18622 0.37467 0.00000 0.37345 4.10400 R6 3.57736 0.23222 0.37097 0.00000 0.37052 3.94788 R7 4.18356 -0.02210 -0.02611 0.00000 -0.02611 4.15746 R8 4.46442 -0.02026 -0.02748 0.00000 -0.02748 4.43694 A1 2.08978 -0.18699 0.09642 0.00000 0.09697 2.18675 A2 1.86270 0.04661 -0.02555 0.00000 -0.02560 1.83710 A3 1.88064 0.05470 -0.01733 0.00000 -0.01944 1.86120 A4 1.86275 0.04572 -0.02573 0.00000 -0.02603 1.83672 A5 1.87926 0.05419 -0.01788 0.00000 -0.01977 1.85949 A6 1.87991 -0.00192 -0.01679 0.00000 -0.01818 1.86173 A7 1.62360 0.08161 0.22722 0.00000 0.22597 1.84957 A8 1.90890 -0.00241 -0.01499 0.00000 -0.01956 1.88934 A9 2.03931 -0.03960 -0.08567 0.00000 -0.08557 1.95374 A10 1.74738 0.00330 -0.02697 0.00000 -0.03062 1.71676 A11 2.19146 -0.03786 -0.06578 0.00000 -0.06534 2.12612 A12 1.91493 0.00597 -0.00184 0.00000 -0.00984 1.90509 A13 1.25895 0.06144 -0.15281 0.00000 -0.15459 1.10436 A14 1.29917 0.04328 -0.16709 0.00000 -0.16509 1.13408 D1 0.12725 -0.01000 -0.01789 0.00000 -0.01797 0.10928 D2 -1.98778 0.01919 -0.02896 0.00000 -0.02859 -2.01637 D3 2.28040 -0.02832 0.01318 0.00000 0.01298 2.29339 D4 -0.13113 0.01126 0.01973 0.00000 0.01914 -0.11199 D5 1.98388 -0.01749 0.03090 0.00000 0.02995 2.01383 D6 -2.28495 0.02918 -0.01155 0.00000 -0.01187 -2.29682 D7 -0.09466 -0.01129 0.01046 0.00000 0.00971 -0.08495 D8 1.68266 0.02215 0.06254 0.00000 0.05968 1.74234 D9 -2.41251 -0.00306 -0.03192 0.00000 -0.02780 -2.44031 D10 0.09362 0.01175 -0.01082 0.00000 -0.00979 0.08383 D11 -1.83138 -0.00331 -0.03701 0.00000 -0.03604 -1.86742 D12 2.30001 0.01093 0.04665 0.00000 0.04260 2.34262 Item Value Threshold Converged? Maximum Force 0.462135 0.000015 NO RMS Force 0.130279 0.000010 NO Maximum Displacement 0.512178 0.000060 NO RMS Displacement 0.140294 0.000040 NO Predicted change in Energy=-1.003807D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.964521 -0.465051 0.108706 2 13 0 -4.123290 0.162441 -1.597061 3 17 0 -4.866570 -0.617619 0.288545 4 17 0 -2.054595 0.343641 -1.368768 5 17 0 -2.196774 -2.558053 0.195644 6 17 0 -4.140669 -1.469357 -3.072553 7 35 0 -2.173044 0.642013 2.088236 8 35 0 -5.440787 1.935208 -2.393462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.155490 0.000000 3 Cl 1.916614 2.171744 0.000000 4 Cl 1.914386 2.089127 3.402632 0.000000 5 Cl 2.231065 3.785015 3.301776 3.299609 0.000000 6 Cl 3.537282 2.200032 3.542509 3.246775 3.955388 7 Br 2.402200 4.197007 3.475721 3.471878 3.717915 8 Br 4.260749 2.347926 3.746974 3.879353 6.116901 6 7 8 6 Cl 0.000000 7 Br 5.912967 0.000000 8 Br 3.707093 5.695271 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 -1.028904 0.293049 0.038357 2 13 0 1.124935 0.252194 -0.035444 3 17 0 -0.139805 0.037466 1.716925 4 17 0 -0.170464 0.339462 -1.672141 5 17 0 -2.077093 2.254000 0.221726 6 17 0 1.864428 2.323155 -0.101879 7 35 0 -2.736559 -1.390884 -0.098928 8 35 0 2.954886 -1.217904 0.017882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5965846 0.2775744 0.2235984 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 901.5586241911 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= 707 LenP2D= 4417. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.81D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006601 -0.000584 0.002730 Ang= -0.82 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) = -2352.22523103 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0091 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4417. 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 0.158707139 -0.109803453 0.216959465 2 13 -0.112579916 0.024079991 -0.155431267 3 17 -0.116137450 -0.002473175 0.010417961 4 17 0.076545178 0.064268396 -0.083441995 5 17 -0.008407992 0.019940214 -0.003178468 6 17 -0.003453231 0.013896784 0.016471373 7 35 -0.007008795 -0.002110422 -0.013290654 8 35 0.012335068 -0.007798335 0.011493586 ------------------------------------------------------------------- Cartesian Forces: Max 0.216959465 RMS 0.080055681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144498928 RMS 0.054462529 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.956 exceeds DXMaxT= 0.505 scaled by 0.516 Quartic linear search produced a step of 0.99959. Iteration 1 RMS(Cart)= 0.09389294 RMS(Int)= 0.09153093 Iteration 2 RMS(Cart)= 0.05476215 RMS(Int)= 0.02563930 Iteration 3 RMS(Cart)= 0.02328172 RMS(Int)= 0.00217770 Iteration 4 RMS(Cart)= 0.00032566 RMS(Int)= 0.00216162 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00216162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62188 0.12501 0.55409 0.00000 0.55243 4.17431 R2 3.61767 0.13040 0.55327 0.00000 0.55187 4.16954 R3 4.21610 -0.02172 -0.00583 0.00000 -0.00583 4.21027 R4 4.53950 -0.01423 0.00797 0.00000 0.00797 4.54747 R5 4.10400 0.06714 0.37330 0.00000 0.37459 4.47859 R6 3.94788 0.09072 0.37036 0.00000 0.37198 4.31986 R7 4.15746 -0.02133 -0.02609 0.00000 -0.02609 4.13136 R8 4.43694 -0.01671 -0.02747 0.00000 -0.02747 4.40947 A1 2.18675 -0.14450 0.09693 0.00000 0.09407 2.28083 A2 1.83710 0.03770 -0.02559 0.00000 -0.02497 1.81213 A3 1.86120 0.03992 -0.01944 0.00000 -0.02036 1.84084 A4 1.83672 0.03683 -0.02602 0.00000 -0.02555 1.81117 A5 1.85949 0.03949 -0.01976 0.00000 -0.02057 1.83892 A6 1.86173 0.00712 -0.01818 0.00000 -0.01959 1.84213 A7 1.84957 -0.05751 0.22587 0.00000 0.22805 2.07762 A8 1.88934 0.00431 -0.01955 0.00000 -0.02425 1.86510 A9 1.95374 0.01665 -0.08554 0.00000 -0.08773 1.86601 A10 1.71676 0.02352 -0.03061 0.00000 -0.03516 1.68160 A11 2.12612 0.00759 -0.06531 0.00000 -0.06691 2.05921 A12 1.90509 0.00669 -0.00984 0.00000 -0.01711 1.88798 A13 1.10436 0.10246 -0.15453 0.00000 -0.15569 0.94867 A14 1.13408 0.09853 -0.16502 0.00000 -0.16372 0.97037 D1 0.10928 -0.00150 -0.01796 0.00000 -0.01833 0.09095 D2 -2.01637 0.01741 -0.02858 0.00000 -0.02783 -2.04420 D3 2.29339 -0.02416 0.01298 0.00000 0.01239 2.30578 D4 -0.11199 0.00166 0.01913 0.00000 0.01911 -0.09287 D5 2.01383 -0.01684 0.02994 0.00000 0.02882 2.04265 D6 -2.29682 0.02399 -0.01186 0.00000 -0.01159 -2.30841 D7 -0.08495 -0.00725 0.00970 0.00000 0.00884 -0.07611 D8 1.74234 -0.00318 0.05966 0.00000 0.05750 1.79984 D9 -2.44031 0.01827 -0.02779 0.00000 -0.02462 -2.46494 D10 0.08383 0.00750 -0.00979 0.00000 -0.00878 0.07505 D11 -1.86742 0.00992 -0.03603 0.00000 -0.03505 -1.90247 D12 2.34262 -0.02107 0.04258 0.00000 0.03993 2.38255 Item Value Threshold Converged? Maximum Force 0.144499 0.000015 NO RMS Force 0.054463 0.000010 NO Maximum Displacement 0.533736 0.000060 NO RMS Displacement 0.144860 0.000040 NO Predicted change in Energy=-1.274853D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.970892 -0.460967 0.096642 2 13 0 -4.093654 0.149644 -1.564995 3 17 0 -5.149011 -0.691479 0.383204 4 17 0 -1.825308 0.432939 -1.563742 5 17 0 -2.194709 -2.546043 0.214463 6 17 0 -4.136314 -1.452919 -3.051449 7 35 0 -2.174511 0.636986 2.084382 8 35 0 -5.415853 1.905062 -2.349217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.096301 0.000000 3 Cl 2.208949 2.369967 0.000000 4 Cl 2.206424 2.285969 4.012719 0.000000 5 Cl 2.227978 3.746891 3.492246 3.488954 0.000000 6 Cl 3.500379 2.186223 3.660899 3.333239 3.953596 7 Br 2.406415 4.151935 3.675116 3.670475 3.691704 8 Br 4.190245 2.333389 3.778803 3.959310 6.063049 6 7 8 6 Cl 0.000000 7 Br 5.881593 0.000000 8 Br 3.661474 5.636588 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 -1.008064 0.295313 0.045475 2 13 0 1.086051 0.248960 -0.038256 3 17 0 -0.063479 -0.036710 2.014478 4 17 0 -0.121799 0.428930 -1.970706 5 17 0 -2.073055 2.237372 0.286492 6 17 0 1.865870 2.291343 -0.049490 7 35 0 -2.735896 -1.370747 -0.126785 8 35 0 2.897554 -1.221580 -0.012273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5515216 0.2706522 0.2276968 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 862.3420664848 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= 4363. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.85D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012576 -0.001130 0.002832 Ang= -1.48 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.25259895 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4363. 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 0.117709186 -0.080439443 0.165068282 2 13 -0.099670249 0.030214118 -0.151120916 3 17 0.009185217 0.013202404 -0.020039540 4 17 -0.015208548 0.009597379 0.002450860 5 17 -0.011456265 0.023341838 -0.006251660 6 17 -0.001306696 0.010057893 0.017728208 7 35 -0.010083272 -0.001896636 -0.018520370 8 35 0.010830627 -0.004077553 0.010685137 ------------------------------------------------------------------- Cartesian Forces: Max 0.165068282 RMS 0.059187714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157737418 RMS 0.054787845 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08873 0.08889 0.11559 0.15484 0.16625 Eigenvalues --- 0.17093 0.17615 0.17719 0.18690 0.21073 Eigenvalues --- 0.21437 0.22710 0.23873 0.23977 0.28858 Eigenvalues --- 1.95681 3.14617 17.13229 RFO step: Lambda=-1.98048476D-01 EMin= 8.87255451D-02 Quartic linear search produced a step of -0.37966. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.14909448 RMS(Int)= 0.02316965 Iteration 2 RMS(Cart)= 0.04501992 RMS(Int)= 0.00224964 Iteration 3 RMS(Cart)= 0.00066071 RMS(Int)= 0.00215539 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00215539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17431 0.02683 -0.20974 0.11546 -0.09306 4.08125 R2 4.16954 0.03228 -0.20953 0.11541 -0.09279 4.07675 R3 4.21027 -0.02617 0.00221 -0.05245 -0.05023 4.16003 R4 4.54747 -0.01950 -0.00302 -0.04758 -0.05061 4.49686 R5 4.47859 0.02840 -0.14222 0.08280 -0.06063 4.41795 R6 4.31986 0.03836 -0.14123 0.08390 -0.05850 4.26136 R7 4.13136 -0.01940 0.00991 -0.04487 -0.03496 4.09640 R8 4.40947 -0.01280 0.01043 -0.04028 -0.02985 4.37962 A1 2.28083 -0.15774 -0.03572 -0.25208 -0.28579 1.99503 A2 1.81213 0.04098 0.00948 0.06595 0.07333 1.88545 A3 1.84084 0.04440 0.00773 0.06900 0.07275 1.91359 A4 1.81117 0.04055 0.00970 0.06468 0.07235 1.88352 A5 1.83892 0.04393 0.00781 0.06822 0.07214 1.91106 A6 1.84213 0.01370 0.00744 0.02731 0.02870 1.87084 A7 2.07762 -0.12477 -0.08658 -0.16704 -0.25735 1.82027 A8 1.86510 0.01025 0.00921 0.01282 0.02299 1.88809 A9 1.86601 0.04528 0.03331 0.05351 0.08474 1.95076 A10 1.68160 0.03461 0.01335 0.05285 0.06466 1.74626 A11 2.05921 0.03225 0.02540 0.03474 0.05840 2.11761 A12 1.88798 0.01112 0.00650 0.03009 0.03304 1.92102 A13 0.94867 0.14029 0.05911 0.20691 0.26684 1.21551 A14 0.97037 0.14133 0.06216 0.21056 0.27378 1.24415 D1 0.09095 -0.00048 0.00696 0.00034 0.00700 0.09795 D2 -2.04420 0.01993 0.01057 0.03260 0.04543 -1.99877 D3 2.30578 -0.02745 -0.00470 -0.04855 -0.05465 2.25113 D4 -0.09287 0.00037 -0.00726 -0.00065 -0.00766 -0.10054 D5 2.04265 -0.01980 -0.01094 -0.03229 -0.04538 1.99726 D6 -2.30841 0.02701 0.00440 0.04769 0.05333 -2.25508 D7 -0.07611 -0.00457 -0.00336 -0.01036 -0.01199 -0.08811 D8 1.79984 -0.01599 -0.02183 -0.01815 -0.04036 1.75948 D9 -2.46494 0.02360 0.00935 0.04848 0.05890 -2.40604 D10 0.07505 0.00470 0.00333 0.01053 0.01226 0.08731 D11 -1.90247 0.01477 0.01331 0.02086 0.03765 -1.86481 D12 2.38255 -0.03217 -0.01516 -0.06113 -0.07698 2.30556 Item Value Threshold Converged? Maximum Force 0.157737 0.000015 NO RMS Force 0.054788 0.000010 NO Maximum Displacement 0.364965 0.000060 NO RMS Displacement 0.192629 0.000040 NO Predicted change in Energy=-1.269507D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.836468 -0.543001 0.281274 2 13 0 -4.219033 0.196302 -1.758126 3 17 0 -4.993859 -0.642924 0.281734 4 17 0 -1.991204 0.392400 -1.469322 5 17 0 -2.059148 -2.599596 0.392313 6 17 0 -4.272037 -1.409034 -3.213841 7 35 0 -2.088193 0.597933 2.230894 8 35 0 -5.500309 1.981143 -2.495638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.572393 0.000000 3 Cl 2.159703 2.337881 0.000000 4 Cl 2.157321 2.255013 3.626849 0.000000 5 Cl 2.201395 4.136005 3.528927 3.524535 0.000000 6 Cl 3.876428 2.167722 3.650616 3.389795 4.395300 7 Br 2.379636 4.540272 3.712390 3.707189 3.688552 8 Br 4.602020 2.317596 3.854350 3.986383 6.415998 6 7 8 6 Cl 0.000000 7 Br 6.200180 0.000000 8 Br 3.676652 5.991320 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 -1.251725 0.318545 0.038540 2 13 0 1.319065 0.271534 -0.039155 3 17 0 -0.071612 0.042426 1.826111 4 17 0 -0.103104 0.353397 -1.787245 5 17 0 -2.308920 2.241808 0.210408 6 17 0 2.076854 2.302215 -0.072426 7 35 0 -2.907926 -1.384731 -0.097529 8 35 0 3.080494 -1.233795 0.011860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5797908 0.2436579 0.2034509 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 847.8930959745 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= 4313. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.20D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011966 0.001843 -0.000344 Ang= 1.39 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) = -2352.36053615 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4313. 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 0.059679438 -0.044909538 0.082968414 2 13 -0.039985183 -0.002668623 -0.059844787 3 17 -0.004455271 0.010881005 -0.017242899 4 17 -0.005381950 0.013133565 -0.007994810 5 17 -0.010346292 0.020187781 -0.006226687 6 17 -0.000442776 0.009548683 0.014471604 7 35 -0.008227431 -0.002490488 -0.015831996 8 35 0.009159465 -0.003682386 0.009701160 ------------------------------------------------------------------- Cartesian Forces: Max 0.082968414 RMS 0.028665317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057172364 RMS 0.020476731 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= -1.08D-01 DEPred=-1.27D-01 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 8.4853D-01 1.8657D+00 Trust test= 8.50D-01 RLast= 6.22D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.207 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15858180 RMS(Int)= 0.10673982 Iteration 2 RMS(Cart)= 0.15680693 RMS(Int)= 0.02896430 Iteration 3 RMS(Cart)= 0.04395130 RMS(Int)= 0.01290570 Iteration 4 RMS(Cart)= 0.00102397 RMS(Int)= 0.01287732 Iteration 5 RMS(Cart)= 0.00000555 RMS(Int)= 0.01287732 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.01287732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08125 0.02333 -0.18612 0.00000 -0.18585 3.89539 R2 4.07675 0.02679 -0.18558 0.00000 -0.18328 3.89347 R3 4.16003 -0.02283 -0.10047 0.00000 -0.10047 4.05957 R4 4.49686 -0.01675 -0.10121 0.00000 -0.10121 4.39565 R5 4.41795 0.00315 -0.12127 0.00000 -0.12331 4.29465 R6 4.26136 0.01466 -0.11700 0.00000 -0.11729 4.14406 R7 4.09640 -0.01678 -0.06992 0.00000 -0.06992 4.02648 R8 4.37962 -0.01099 -0.05969 0.00000 -0.05969 4.31993 A1 1.99503 -0.05717 -0.57159 0.00000 -0.56581 1.42923 A2 1.88545 0.01360 0.14665 0.00000 0.13620 2.02165 A3 1.91359 0.01172 0.14550 0.00000 0.12684 2.04044 A4 1.88352 0.01278 0.14470 0.00000 0.13457 2.01809 A5 1.91106 0.01117 0.14428 0.00000 0.12690 2.03796 A6 1.87084 0.01199 0.05741 0.00000 0.01784 1.88868 A7 1.82027 -0.03695 -0.51470 0.00000 -0.52151 1.29876 A8 1.88809 0.00099 0.04598 0.00000 0.04449 1.93257 A9 1.95076 0.00952 0.16949 0.00000 0.15434 2.10510 A10 1.74626 0.01353 0.12931 0.00000 0.10897 1.85523 A11 2.11761 0.00188 0.11679 0.00000 0.10531 2.22292 A12 1.92102 0.01029 0.06609 0.00000 0.03372 1.95474 A13 1.21551 0.04747 0.53368 0.00000 0.53274 1.74824 A14 1.24415 0.04591 0.54757 0.00000 0.55140 1.79555 D1 0.09795 0.00258 0.01401 0.00000 0.01023 0.10818 D2 -1.99877 0.01319 0.09087 0.00000 0.10667 -1.89210 D3 2.25113 -0.01508 -0.10929 0.00000 -0.11899 2.13214 D4 -0.10054 -0.00258 -0.01532 0.00000 -0.01269 -0.11322 D5 1.99726 -0.01266 -0.09077 0.00000 -0.10647 1.89079 D6 -2.25508 0.01468 0.10666 0.00000 0.11533 -2.13974 D7 -0.08811 -0.00405 -0.02399 0.00000 -0.01635 -0.10445 D8 1.75948 -0.00394 -0.08071 0.00000 -0.08573 1.67375 D9 -2.40604 0.01552 0.11780 0.00000 0.12790 -2.27813 D10 0.08731 0.00412 0.02452 0.00000 0.01821 0.10552 D11 -1.86481 0.00921 0.07531 0.00000 0.09351 -1.77131 D12 2.30556 -0.01634 -0.15397 0.00000 -0.16004 2.14553 Item Value Threshold Converged? Maximum Force 0.057172 0.000015 NO RMS Force 0.020477 0.000010 NO Maximum Displacement 0.742701 0.000060 NO RMS Displacement 0.351289 0.000040 NO Predicted change in Energy=-1.141931D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.626403 -0.670040 0.572561 2 13 0 -4.419216 0.275025 -2.065725 3 17 0 -4.615559 -0.531957 0.049711 4 17 0 -2.384224 0.262488 -1.248624 5 17 0 -1.830738 -2.660733 0.710220 6 17 0 -4.502214 -1.309341 -3.487998 7 35 0 -1.948004 0.515852 2.455131 8 35 0 -5.633893 2.091929 -2.735988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.326842 0.000000 3 Cl 2.061354 2.272628 0.000000 4 Cl 2.060334 2.192944 2.701050 0.000000 5 Cl 2.148230 4.798413 3.566957 3.562112 0.000000 6 Cl 4.518353 2.130720 3.623888 3.459960 5.156363 7 Br 2.326077 5.157812 3.741630 3.737952 3.626177 8 Br 5.255470 2.286008 3.960038 4.014904 6.994865 6 7 8 6 Cl 0.000000 7 Br 6.721317 0.000000 8 Br 3.662630 6.558773 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 -1.634645 0.346583 0.029290 2 13 0 1.691204 0.301676 -0.038477 3 17 0 -0.083802 0.141520 1.371681 4 17 0 -0.084021 0.280765 -1.325778 5 17 0 -2.711513 2.203218 0.119594 6 17 0 2.439959 2.295963 -0.084880 7 35 0 -3.182064 -1.387587 -0.064424 8 35 0 3.374468 -1.243621 0.028680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6608220 0.2070170 0.1713678 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 845.6489772064 Hartrees. 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= 698 LenP2D= 4247. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.51D-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= 0.999929 0.011791 0.001786 -0.000528 Ang= 1.37 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.36121274 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0094 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4247. 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 0.048544431 -0.035612307 0.067662285 2 13 -0.015785782 -0.013464467 -0.019913460 3 17 -0.097264164 -0.012545797 0.018560672 4 17 0.070169838 0.046063404 -0.067194524 5 17 -0.006622697 0.009998059 -0.005763239 6 17 0.000371630 0.005631168 0.007426366 7 35 -0.005020166 0.000466371 -0.008692510 8 35 0.005606909 -0.000536430 0.007914410 ------------------------------------------------------------------- Cartesian Forces: Max 0.097264164 RMS 0.035946923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068044638 RMS 0.024601752 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 ITU= 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08853 0.08899 0.12536 0.15591 0.15792 Eigenvalues --- 0.16490 0.17096 0.17264 0.18148 0.18954 Eigenvalues --- 0.20491 0.20539 0.20875 0.22044 0.22439 Eigenvalues --- 2.08874 3.68286 16.07762 RFO step: Lambda=-3.05528170D-02 EMin= 8.85261316D-02 Quartic linear search produced a step of -0.47662. Iteration 1 RMS(Cart)= 0.12947878 RMS(Int)= 0.02019523 Iteration 2 RMS(Cart)= 0.02418630 RMS(Int)= 0.00325285 Iteration 3 RMS(Cart)= 0.00029049 RMS(Int)= 0.00323786 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00323786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89539 0.06628 0.08858 0.19027 0.27832 4.17372 R2 3.89347 0.06804 0.08735 0.19042 0.27687 4.17033 R3 4.05957 -0.01209 0.04789 -0.10289 -0.05501 4.00456 R4 4.39565 -0.00826 0.04824 -0.12615 -0.07791 4.31774 R5 4.29465 0.01891 0.05877 0.12614 0.18571 4.48035 R6 4.14406 0.03024 0.05590 0.12908 0.18555 4.32961 R7 4.02648 -0.00916 0.03333 -0.07536 -0.04203 3.98445 R8 4.31993 -0.00573 0.02845 -0.07460 -0.04615 4.27378 A1 1.42923 0.03750 0.26968 -0.05409 0.21381 1.64304 A2 2.02165 -0.01137 -0.06492 0.00193 -0.05921 1.96244 A3 2.04044 -0.01247 -0.06046 -0.00401 -0.05905 1.98139 A4 2.01809 -0.01184 -0.06414 -0.00072 -0.06146 1.95663 A5 2.03796 -0.01343 -0.06048 -0.00638 -0.06192 1.97604 A6 1.88868 0.01244 -0.00850 0.04073 0.04104 1.92972 A7 1.29876 0.05027 0.24856 -0.01901 0.23349 1.53226 A8 1.93257 -0.00485 -0.02120 -0.00511 -0.02761 1.90496 A9 2.10510 -0.02253 -0.07356 -0.02359 -0.09169 2.01341 A10 1.85523 -0.00477 -0.05194 0.02113 -0.02594 1.82929 A11 2.22292 -0.02084 -0.05019 -0.03496 -0.08145 2.14147 A12 1.95474 0.01082 -0.01607 0.04158 0.03202 1.98676 A13 1.74824 -0.04058 -0.25391 0.03733 -0.21761 1.53063 A14 1.79555 -0.04736 -0.26281 0.03589 -0.22878 1.56677 D1 0.10818 0.00053 -0.00488 -0.00103 -0.00469 0.10349 D2 -1.89210 -0.00308 -0.05084 0.02492 -0.02870 -1.92080 D3 2.13214 0.00288 0.05671 -0.03534 0.02309 2.15523 D4 -0.11322 0.00018 0.00605 0.00111 0.00620 -0.10703 D5 1.89079 0.00412 0.05075 -0.02182 0.03133 1.92212 D6 -2.13974 -0.00307 -0.05497 0.03278 -0.02342 -2.16316 D7 -0.10445 -0.00067 0.00779 -0.00062 0.00497 -0.09949 D8 1.67375 0.01163 0.04086 0.01721 0.05789 1.73164 D9 -2.27813 -0.00132 -0.06096 0.05170 -0.01084 -2.28898 D10 0.10552 0.00025 -0.00868 0.00078 -0.00603 0.09949 D11 -1.77131 -0.00655 -0.04457 0.01458 -0.03557 -1.80688 D12 2.14553 0.00623 0.07628 -0.04514 0.03064 2.17616 Item Value Threshold Converged? Maximum Force 0.068045 0.000015 NO RMS Force 0.024602 0.000010 NO Maximum Displacement 0.424617 0.000060 NO RMS Displacement 0.151065 0.000040 NO Predicted change in Energy=-5.446110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.662297 -0.649105 0.521889 2 13 0 -4.366258 0.236724 -2.006069 3 17 0 -4.840256 -0.610039 0.157143 4 17 0 -2.163677 0.344445 -1.384523 5 17 0 -1.893518 -2.621511 0.618183 6 17 0 -4.455965 -1.341454 -3.401414 7 35 0 -2.023350 0.551848 2.357641 8 35 0 -5.554929 2.062315 -2.613562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.174704 0.000000 3 Cl 2.208635 2.370901 0.000000 4 Cl 2.206845 2.291133 3.232932 0.000000 5 Cl 2.119122 4.601157 3.597477 3.588970 0.000000 6 Cl 4.369084 2.108478 3.653215 3.487792 4.935772 7 Br 2.284848 4.962911 3.758607 3.750533 3.621158 8 Br 5.054717 2.261585 3.915232 3.995273 6.766707 6 7 8 6 Cl 0.000000 7 Br 6.532146 0.000000 8 Br 3.662523 6.282230 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 -1.567210 0.346257 0.030788 2 13 0 1.606565 0.320646 -0.041648 3 17 0 -0.061680 0.127864 1.631960 4 17 0 -0.076575 0.305875 -1.596033 5 17 0 -2.589966 2.199609 0.129467 6 17 0 2.341153 2.296923 -0.061428 7 35 0 -3.053452 -1.386437 -0.066072 8 35 0 3.226839 -1.255973 0.019608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6146989 0.2194067 0.1831878 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 831.0885575988 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= 699 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.12D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002691 -0.000381 0.000732 Ang= -0.32 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) = -2352.40764811 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4238. 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 0.015532269 -0.015691768 0.023584886 2 13 -0.003784169 -0.013604676 -0.003749621 3 17 -0.010582151 0.005008122 -0.009828660 4 17 0.002787782 0.011174601 -0.011998951 5 17 -0.003714108 0.003054696 -0.004955995 6 17 0.000115930 0.000546969 0.003336197 7 35 -0.002259329 0.004814247 -0.001243323 8 35 0.001903776 0.004697808 0.004855468 ------------------------------------------------------------------- Cartesian Forces: Max 0.023584886 RMS 0.008910920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014987071 RMS 0.005513401 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.64D-02 DEPred=-5.45D-02 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 6.92D-01 DXNew= 1.4270D+00 2.0750D+00 Trust test= 8.53D-01 RLast= 6.92D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08878 0.08934 0.12244 0.15384 0.17084 Eigenvalues --- 0.17161 0.17584 0.17946 0.18280 0.19383 Eigenvalues --- 0.20406 0.21130 0.21460 0.21516 0.22566 Eigenvalues --- 2.12503 3.62332 16.56608 RFO step: Lambda=-4.35018551D-03 EMin= 8.87778172D-02 Quartic linear search produced a step of 0.13589. Iteration 1 RMS(Cart)= 0.04278121 RMS(Int)= 0.00117955 Iteration 2 RMS(Cart)= 0.00121245 RMS(Int)= 0.00020725 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00020725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17372 0.01196 0.03782 0.03697 0.07464 4.24836 R2 4.17033 0.01499 0.03762 0.03721 0.07473 4.24506 R3 4.00456 -0.00442 -0.00747 -0.02901 -0.03649 3.96807 R4 4.31774 0.00090 -0.01059 0.00786 -0.00273 4.31501 R5 4.48035 -0.00677 0.02524 0.01976 0.04510 4.52545 R6 4.32961 0.00137 0.02522 0.02420 0.04956 4.37917 R7 3.98445 -0.00262 -0.00571 -0.01693 -0.02264 3.96181 R8 4.27378 0.00149 -0.00627 0.01957 0.01330 4.28708 A1 1.64304 -0.00517 0.02906 -0.03066 -0.00188 1.64116 A2 1.96244 -0.00064 -0.00805 -0.00275 -0.01074 1.95170 A3 1.98139 -0.00279 -0.00802 -0.01185 -0.01993 1.96145 A4 1.95663 -0.00121 -0.00835 -0.00591 -0.01423 1.94239 A5 1.97604 -0.00331 -0.00841 -0.01412 -0.02259 1.95345 A6 1.92972 0.01041 0.00558 0.05143 0.05659 1.98631 A7 1.53226 0.00280 0.03173 -0.01993 0.01200 1.54426 A8 1.90496 -0.00072 -0.00375 0.00047 -0.00373 1.90123 A9 2.01341 -0.00539 -0.01246 -0.02047 -0.03345 1.97996 A10 1.82929 0.00273 -0.00353 0.02329 0.01968 1.84897 A11 2.14147 -0.00889 -0.01107 -0.04202 -0.05340 2.08807 A12 1.98676 0.00830 0.00435 0.04610 0.05024 2.03700 A13 1.53063 0.00231 -0.02957 0.02481 -0.00483 1.52580 A14 1.56677 -0.00035 -0.03109 0.02423 -0.00671 1.56006 D1 0.10349 0.00190 -0.00064 0.00724 0.00647 0.10997 D2 -1.92080 0.00599 -0.00390 0.02979 0.02615 -1.89464 D3 2.15523 -0.00544 0.00314 -0.02864 -0.02571 2.12951 D4 -0.10703 -0.00178 0.00084 -0.00746 -0.00652 -0.11355 D5 1.92212 -0.00536 0.00426 -0.02716 -0.02320 1.89892 D6 -2.16316 0.00510 -0.00318 0.02633 0.02336 -2.13980 D7 -0.09949 -0.00218 0.00067 -0.00759 -0.00687 -0.10636 D8 1.73164 0.00165 0.00787 0.01017 0.01794 1.74959 D9 -2.28898 0.00799 -0.00147 0.05748 0.05595 -2.23303 D10 0.09949 0.00212 -0.00082 0.00767 0.00685 0.10634 D11 -1.80688 0.00198 -0.00483 0.01130 0.00616 -1.80072 D12 2.17616 -0.00527 0.00416 -0.04477 -0.04032 2.13584 Item Value Threshold Converged? Maximum Force 0.014987 0.000015 NO RMS Force 0.005513 0.000010 NO Maximum Displacement 0.121936 0.000060 NO RMS Displacement 0.043084 0.000040 NO Predicted change in Energy=-2.262764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.648818 -0.663027 0.538681 2 13 0 -4.367211 0.207316 -2.029258 3 17 0 -4.864017 -0.636402 0.156199 4 17 0 -2.141574 0.351854 -1.400130 5 17 0 -1.890026 -2.620103 0.596170 6 17 0 -4.474684 -1.368803 -3.407519 7 35 0 -2.062869 0.606130 2.344181 8 35 0 -5.511054 2.096259 -2.549036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.210090 0.000000 3 Cl 2.248134 2.394765 0.000000 4 Cl 2.246390 2.317359 3.287933 0.000000 5 Cl 2.099814 4.585152 3.601842 3.589014 0.000000 6 Cl 4.405043 2.096498 3.658973 3.526141 4.927042 7 Br 2.283403 4.959437 3.765313 3.753761 3.673417 8 Br 5.033890 2.268623 3.899280 3.964382 6.726681 6 7 8 6 Cl 0.000000 7 Br 6.542115 0.000000 8 Br 3.717217 6.168796 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 -1.588489 0.372037 0.028834 2 13 0 1.620855 0.362207 -0.039711 3 17 0 -0.054908 0.170359 1.660264 4 17 0 -0.069029 0.311608 -1.624604 5 17 0 -2.564300 2.229975 0.100073 6 17 0 2.359607 2.324215 -0.048274 7 35 0 -3.009938 -1.413061 -0.053843 8 35 0 3.157536 -1.305792 0.015402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5910452 0.2241046 0.1850319 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 826.9631093035 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= 699 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.30D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002726 0.000128 0.002138 Ang= 0.40 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) = -2352.41149348 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4228. 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 0.007198154 -0.006285596 0.014668347 2 13 -0.001224835 -0.008486872 0.003056732 3 17 -0.001368022 0.005454970 -0.011580373 4 17 -0.003911559 0.006064227 -0.006580990 5 17 -0.001392460 -0.001013373 -0.003336108 6 17 -0.000120279 -0.000736772 0.001111638 7 35 -0.001679968 0.003094675 -0.001158035 8 35 0.002498969 0.001908742 0.003818789 ------------------------------------------------------------------- Cartesian Forces: Max 0.014668347 RMS 0.005418223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009789539 RMS 0.003877132 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.85D-03 DEPred=-2.26D-03 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 2.4000D+00 5.7656D-01 Trust test= 1.70D+00 RLast= 1.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06422 0.08905 0.09167 0.13072 0.16925 Eigenvalues --- 0.17163 0.17646 0.17967 0.18201 0.19357 Eigenvalues --- 0.20793 0.21206 0.21419 0.21443 0.22991 Eigenvalues --- 2.10613 3.62501 16.58470 RFO step: Lambda=-1.61210913D-03 EMin= 6.42248006D-02 Quartic linear search produced a step of 1.03399. Iteration 1 RMS(Cart)= 0.06997272 RMS(Int)= 0.00334248 Iteration 2 RMS(Cart)= 0.00298830 RMS(Int)= 0.00102869 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00102869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24836 0.00436 0.07718 -0.01057 0.06647 4.31483 R2 4.24506 0.00753 0.07727 -0.01025 0.06694 4.31200 R3 3.96807 0.00035 -0.03773 0.02171 -0.01602 3.95206 R4 4.31501 0.00037 -0.00282 -0.00496 -0.00778 4.30723 R5 4.52545 -0.00979 0.04663 -0.01366 0.03307 4.55852 R6 4.37917 -0.00328 0.05124 -0.00883 0.04252 4.42169 R7 3.96181 -0.00017 -0.02341 0.00798 -0.01542 3.94638 R8 4.28708 -0.00055 0.01375 -0.02847 -0.01472 4.27235 A1 1.64116 -0.00560 -0.00194 -0.01697 -0.01942 1.62174 A2 1.95170 -0.00014 -0.01110 -0.00271 -0.01463 1.93708 A3 1.96145 -0.00156 -0.02061 -0.00684 -0.02809 1.93337 A4 1.94239 -0.00045 -0.01472 -0.00397 -0.01940 1.92300 A5 1.95345 -0.00189 -0.02335 -0.00797 -0.03190 1.92155 A6 1.98631 0.00720 0.05851 0.02934 0.08804 2.07435 A7 1.54426 0.00053 0.01241 -0.01525 -0.00386 1.54039 A8 1.90123 -0.00005 -0.00386 0.00466 0.00065 1.90188 A9 1.97996 -0.00335 -0.03458 -0.01080 -0.04844 1.93152 A10 1.84897 0.00247 0.02035 0.01828 0.03881 1.88778 A11 2.08807 -0.00656 -0.05521 -0.03163 -0.08843 1.99965 A12 2.03700 0.00575 0.05195 0.02609 0.07907 2.11607 A13 1.52580 0.00346 -0.00500 0.01596 0.01170 1.53750 A14 1.56006 0.00131 -0.00694 0.01538 0.00925 1.56931 D1 0.10997 0.00131 0.00669 0.00403 0.00989 0.11985 D2 -1.89464 0.00450 0.02704 0.01719 0.04360 -1.85104 D3 2.12951 -0.00398 -0.02659 -0.01510 -0.04114 2.08837 D4 -0.11355 -0.00121 -0.00674 -0.00411 -0.00997 -0.12351 D5 1.89892 -0.00408 -0.02399 -0.01602 -0.03925 1.85967 D6 -2.13980 0.00375 0.02416 0.01390 0.03744 -2.10236 D7 -0.10636 -0.00158 -0.00711 -0.00402 -0.01041 -0.11677 D8 1.74959 0.00122 0.01855 0.01036 0.02943 1.77902 D9 -2.23303 0.00628 0.05785 0.04138 0.09747 -2.13556 D10 0.10634 0.00151 0.00709 0.00407 0.01044 0.11678 D11 -1.80072 0.00123 0.00637 0.00238 0.00797 -1.79275 D12 2.13584 -0.00376 -0.04169 -0.02607 -0.06455 2.07129 Item Value Threshold Converged? Maximum Force 0.009790 0.000015 NO RMS Force 0.003877 0.000010 NO Maximum Displacement 0.216534 0.000060 NO RMS Displacement 0.070498 0.000040 NO Predicted change in Energy=-1.918450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.630829 -0.675888 0.565213 2 13 0 -4.373528 0.163798 -2.066078 3 17 0 -4.874656 -0.666840 0.142524 4 17 0 -2.136818 0.359231 -1.407387 5 17 0 -1.876493 -2.626445 0.565095 6 17 0 -4.514879 -1.409995 -3.431486 7 35 0 -2.132444 0.695970 2.315859 8 35 0 -5.420603 2.133391 -2.434451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.265848 0.000000 3 Cl 2.283310 2.412263 0.000000 4 Cl 2.281812 2.339859 3.309199 0.000000 5 Cl 2.091339 4.576430 3.606605 3.587857 0.000000 6 Cl 4.479080 2.088336 3.668143 3.589194 4.941001 7 Br 2.279286 4.950458 3.755044 3.738445 3.764190 8 Br 4.967179 2.260832 3.844497 3.871144 6.649364 6 7 8 6 Cl 0.000000 7 Br 6.568338 0.000000 8 Br 3.790778 5.953454 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 -1.613394 0.412206 0.023335 2 13 0 1.651961 0.413266 -0.033390 3 17 0 -0.044229 0.237925 1.672836 4 17 0 -0.050087 0.308862 -1.635598 5 17 0 -2.517687 2.297793 0.046013 6 17 0 2.422441 2.354264 -0.027728 7 35 0 -2.937669 -1.442084 -0.031844 8 35 0 3.015417 -1.389672 0.008610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5615042 0.2338460 0.1887196 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.2613673465 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= 699 LenP2D= 4222. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.63D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.004959 0.000391 0.006094 Ang= 0.90 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) = -2352.41393068 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4222. 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 -0.000114272 0.000204004 0.005354375 2 13 0.003432270 -0.006145584 0.011114245 3 17 0.004109047 0.004322889 -0.011842509 4 17 -0.007228286 0.001258366 -0.003870185 5 17 0.000095100 -0.001960430 -0.001123822 6 17 -0.000257437 -0.000770573 -0.000366618 7 35 -0.000440190 0.000908849 -0.000169356 8 35 0.000403767 0.002182480 0.000903871 ------------------------------------------------------------------- Cartesian Forces: Max 0.011842509 RMS 0.004373820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011350280 RMS 0.002684717 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -2.44D-03 DEPred=-1.92D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 2.4000D+00 7.5183D-01 Trust test= 1.27D+00 RLast= 2.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05119 0.08919 0.09154 0.13262 0.17006 Eigenvalues --- 0.17224 0.17698 0.17926 0.18150 0.19492 Eigenvalues --- 0.21032 0.21265 0.21269 0.21502 0.23451 Eigenvalues --- 2.09574 3.63977 16.57598 RFO step: Lambda=-5.17508334D-04 EMin= 5.11935774D-02 Quartic linear search produced a step of 0.22429. Iteration 1 RMS(Cart)= 0.02639454 RMS(Int)= 0.00049604 Iteration 2 RMS(Cart)= 0.00044128 RMS(Int)= 0.00028012 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00028012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31483 -0.00096 0.01491 -0.01564 -0.00077 4.31406 R2 4.31200 0.00224 0.01501 -0.01539 -0.00039 4.31161 R3 3.95206 0.00186 -0.00359 0.00915 0.00556 3.95761 R4 4.30723 0.00032 -0.00174 0.00338 0.00163 4.30886 R5 4.55852 -0.01135 0.00742 -0.01617 -0.00873 4.54979 R6 4.42169 -0.00651 0.00954 -0.01222 -0.00265 4.41904 R7 3.94638 0.00084 -0.00346 0.00400 0.00054 3.94692 R8 4.27235 0.00157 -0.00330 0.02241 0.01911 4.29146 A1 1.62174 -0.00399 -0.00436 -0.00604 -0.01053 1.61121 A2 1.93708 -0.00007 -0.00328 -0.00287 -0.00641 1.93066 A3 1.93337 0.00022 -0.00630 -0.00060 -0.00705 1.92631 A4 1.92300 0.00006 -0.00435 -0.00250 -0.00709 1.91591 A5 1.92155 0.00019 -0.00716 -0.00053 -0.00782 1.91373 A6 2.07435 0.00215 0.01975 0.00889 0.02866 2.10301 A7 1.54039 0.00048 -0.00087 -0.00641 -0.00752 1.53288 A8 1.90188 0.00010 0.00015 0.00231 0.00248 1.90436 A9 1.93152 -0.00082 -0.01087 -0.00143 -0.01317 1.91834 A10 1.88778 0.00099 0.00870 0.00715 0.01587 1.90365 A11 1.99965 -0.00292 -0.01983 -0.01355 -0.03380 1.96585 A12 2.11607 0.00180 0.01773 0.00802 0.02597 2.14204 A13 1.53750 0.00261 0.00262 0.00662 0.00945 1.54695 A14 1.56931 0.00086 0.00207 0.00597 0.00825 1.57756 D1 0.11985 0.00010 0.00222 -0.00058 0.00142 0.12127 D2 -1.85104 0.00179 0.00978 0.00542 0.01500 -1.83604 D3 2.08837 -0.00137 -0.00923 -0.00390 -0.01300 2.07537 D4 -0.12351 0.00002 -0.00224 0.00067 -0.00133 -0.12484 D5 1.85967 -0.00173 -0.00880 -0.00555 -0.01412 1.84556 D6 -2.10236 0.00141 0.00840 0.00398 0.01223 -2.09013 D7 -0.11677 -0.00035 -0.00233 0.00060 -0.00153 -0.11830 D8 1.77902 0.00088 0.00660 0.00612 0.01286 1.79188 D9 -2.13556 0.00273 0.02186 0.01802 0.03944 -2.09612 D10 0.11678 0.00027 0.00234 -0.00059 0.00155 0.11833 D11 -1.79275 -0.00007 0.00179 -0.00147 0.00021 -1.79254 D12 2.07129 -0.00085 -0.01448 -0.00731 -0.02089 2.05040 Item Value Threshold Converged? Maximum Force 0.011350 0.000015 NO RMS Force 0.002685 0.000010 NO Maximum Displacement 0.075097 0.000060 NO RMS Displacement 0.026587 0.000040 NO Predicted change in Energy=-3.391538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.626506 -0.676559 0.572491 2 13 0 -4.375582 0.145193 -2.075473 3 17 0 -4.866712 -0.678257 0.133028 4 17 0 -2.145620 0.356817 -1.404021 5 17 0 -1.869760 -2.629244 0.553554 6 17 0 -4.530654 -1.427006 -3.441665 7 35 0 -2.158860 0.728802 2.306085 8 35 0 -5.386557 2.153476 -2.394712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.278148 0.000000 3 Cl 2.282904 2.407645 0.000000 4 Cl 2.281604 2.338454 3.292148 0.000000 5 Cl 2.094279 4.570386 3.600683 3.581167 0.000000 6 Cl 4.505818 2.088621 3.667695 3.608658 4.948486 7 Br 2.280149 4.944948 3.746259 3.728731 3.798870 8 Br 4.942800 2.270943 3.831242 3.835769 6.628314 6 7 8 6 Cl 0.000000 7 Br 6.580999 0.000000 8 Br 3.827341 5.877517 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 -1.618542 0.424245 0.019773 2 13 0 1.659247 0.433518 -0.027890 3 17 0 -0.044167 0.267997 1.665550 4 17 0 -0.042961 0.307962 -1.626355 5 17 0 -2.501937 2.323089 0.022116 6 17 0 2.446168 2.368208 -0.019484 7 35 0 -2.911544 -1.453371 -0.022494 8 35 0 2.965833 -1.423609 0.005193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5518867 0.2377117 0.1898109 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.2074942617 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= 699 LenP2D= 4217. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.72D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002068 0.000242 0.002235 Ang= 0.35 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) = -2352.41441327 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4217. 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 -0.000457546 0.000150988 0.004248151 2 13 0.002927571 -0.003145262 0.011882824 3 17 0.002902310 0.003493853 -0.011119172 4 17 -0.005986140 0.000857367 -0.004699742 5 17 0.000042205 -0.000755995 -0.000319305 6 17 -0.000300900 -0.000006751 -0.000235752 7 35 -0.000104738 -0.000059762 -0.000148682 8 35 0.000977237 -0.000534437 0.000391677 ------------------------------------------------------------------- Cartesian Forces: Max 0.011882824 RMS 0.003995408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010789309 RMS 0.002324284 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.83D-04 DEPred=-3.39D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 2.4000D+00 2.5079D-01 Trust test= 1.42D+00 RLast= 8.36D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04427 0.08892 0.09960 0.13745 0.15871 Eigenvalues --- 0.17054 0.17236 0.17676 0.18003 0.19233 Eigenvalues --- 0.19607 0.21151 0.21206 0.21215 0.21694 Eigenvalues --- 2.00375 3.58362 16.55423 RFO step: Lambda=-2.83685195D-04 EMin= 4.42741820D-02 Quartic linear search produced a step of 0.70152. Iteration 1 RMS(Cart)= 0.02499540 RMS(Int)= 0.00033359 Iteration 2 RMS(Cart)= 0.00028254 RMS(Int)= 0.00015243 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31406 -0.00046 -0.00054 -0.01467 -0.01522 4.29884 R2 4.31161 0.00257 -0.00028 -0.01441 -0.01470 4.29691 R3 3.95761 0.00072 0.00390 0.00081 0.00471 3.96232 R4 4.30886 -0.00017 0.00115 -0.00296 -0.00181 4.30704 R5 4.54979 -0.01079 -0.00612 -0.01631 -0.02242 4.52737 R6 4.41904 -0.00614 -0.00186 -0.01186 -0.01371 4.40533 R7 3.94692 0.00018 0.00038 -0.00100 -0.00062 3.94630 R8 4.29146 -0.00096 0.01340 -0.02198 -0.00858 4.28288 A1 1.61121 -0.00281 -0.00739 -0.00141 -0.00888 1.60233 A2 1.93066 -0.00006 -0.00450 -0.00275 -0.00741 1.92325 A3 1.92631 0.00072 -0.00495 0.00179 -0.00320 1.92312 A4 1.91591 0.00020 -0.00497 -0.00161 -0.00675 1.90916 A5 1.91373 0.00078 -0.00549 0.00241 -0.00312 1.91061 A6 2.10301 0.00041 0.02011 0.00100 0.02111 2.12412 A7 1.53288 0.00152 -0.00527 -0.00174 -0.00711 1.52576 A8 1.90436 -0.00005 0.00174 0.00172 0.00350 1.90786 A9 1.91834 -0.00021 -0.00924 0.00183 -0.00793 1.91041 A10 1.90365 0.00039 0.01113 0.00446 0.01559 1.91924 A11 1.96585 -0.00154 -0.02371 -0.00649 -0.03037 1.93548 A12 2.14204 0.00028 0.01822 -0.00006 0.01825 2.16028 A13 1.54695 0.00153 0.00663 0.00234 0.00908 1.55602 A14 1.57756 -0.00019 0.00579 0.00141 0.00728 1.58484 D1 0.12127 -0.00028 0.00099 -0.00241 -0.00151 0.11976 D2 -1.83604 0.00071 0.01052 0.00048 0.01087 -1.82517 D3 2.07537 -0.00047 -0.00912 -0.00005 -0.00914 2.06623 D4 -0.12484 0.00041 -0.00093 0.00259 0.00175 -0.12309 D5 1.84556 -0.00077 -0.00990 -0.00128 -0.01105 1.83451 D6 -2.09013 0.00062 0.00858 0.00077 0.00932 -2.08081 D7 -0.11830 0.00003 -0.00107 0.00241 0.00144 -0.11686 D8 1.79188 0.00098 0.00902 0.00667 0.01575 1.80763 D9 -2.09612 0.00113 0.02767 0.00980 0.03729 -2.05884 D10 0.11833 -0.00011 0.00109 -0.00241 -0.00142 0.11691 D11 -1.79254 -0.00062 0.00015 -0.00399 -0.00385 -1.79639 D12 2.05040 0.00014 -0.01466 -0.00193 -0.01606 2.03434 Item Value Threshold Converged? Maximum Force 0.010789 0.000015 NO RMS Force 0.002324 0.000010 NO Maximum Displacement 0.075594 0.000060 NO RMS Displacement 0.025047 0.000040 NO Predicted change in Energy=-2.415452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.625752 -0.672136 0.575249 2 13 0 -4.377078 0.129121 -2.078907 3 17 0 -4.854871 -0.688627 0.121724 4 17 0 -2.158402 0.353623 -1.399515 5 17 0 -1.865797 -2.626051 0.541595 6 17 0 -4.547999 -1.436879 -3.449819 7 35 0 -2.183798 0.755449 2.296116 8 35 0 -5.346554 2.158723 -2.357154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.279283 0.000000 3 Cl 2.274847 2.395782 0.000000 4 Cl 2.273827 2.331201 3.266711 0.000000 5 Cl 2.096772 4.556812 3.586708 3.568191 0.000000 6 Cl 4.525599 2.088294 3.661963 3.622129 4.953759 7 Br 2.279189 4.933921 3.734698 3.717499 3.822828 8 Br 4.900563 2.266405 3.807097 3.786789 6.588815 6 7 8 6 Cl 0.000000 7 Br 6.588742 0.000000 8 Br 3.841870 5.798717 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 -1.614593 0.435364 0.015069 2 13 0 1.664489 0.441573 -0.020659 3 17 0 -0.042861 0.295851 1.653704 4 17 0 -0.032629 0.304453 -1.612980 5 17 0 -2.474493 2.347621 -0.002157 6 17 0 2.479231 2.364350 -0.010730 7 35 0 -2.891434 -1.452386 -0.012809 8 35 0 2.907266 -1.453582 0.001364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5471726 0.2420727 0.1915732 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 824.9296364339 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= 700 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.73D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002038 0.000281 0.003664 Ang= 0.48 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.41471692 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000119380 -0.000777621 0.004080235 2 13 0.003395183 -0.003146952 0.012135893 3 17 0.000195427 0.002499481 -0.009860638 4 17 -0.003524267 0.001187575 -0.006186255 5 17 0.000111559 0.000019208 0.000385658 6 17 -0.000284863 0.000251669 -0.000287588 7 35 0.000251755 -0.000444297 0.000251222 8 35 -0.000264173 0.000410937 -0.000518525 ------------------------------------------------------------------- Cartesian Forces: Max 0.012135893 RMS 0.003779419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009374207 RMS 0.002092855 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -3.04D-04 DEPred=-2.42D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 2.4000D+00 2.3186D-01 Trust test= 1.26D+00 RLast= 7.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04517 0.08781 0.09679 0.10678 0.14279 Eigenvalues --- 0.17059 0.17241 0.17620 0.17999 0.19543 Eigenvalues --- 0.20375 0.21136 0.21159 0.21577 0.21812 Eigenvalues --- 1.90885 3.52468 16.53018 RFO step: Lambda=-1.60389577D-04 EMin= 4.51742627D-02 Quartic linear search produced a step of 0.33076. Iteration 1 RMS(Cart)= 0.00809395 RMS(Int)= 0.00003418 Iteration 2 RMS(Cart)= 0.00002675 RMS(Int)= 0.00002575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29884 0.00132 -0.00504 -0.01114 -0.01618 4.28266 R2 4.29691 0.00405 -0.00486 -0.01094 -0.01580 4.28111 R3 3.96232 0.00002 0.00156 0.00209 0.00365 3.96597 R4 4.30704 -0.00004 -0.00060 0.00168 0.00108 4.30812 R5 4.52737 -0.00937 -0.00741 -0.01318 -0.02059 4.50678 R6 4.40533 -0.00473 -0.00453 -0.00928 -0.01381 4.39152 R7 3.94630 0.00002 -0.00020 0.00155 0.00135 3.94765 R8 4.28288 0.00054 -0.00284 0.01127 0.00843 4.29131 A1 1.60233 -0.00169 -0.00294 0.00220 -0.00075 1.60158 A2 1.92325 0.00003 -0.00245 -0.00128 -0.00376 1.91948 A3 1.92312 0.00102 -0.00106 0.00372 0.00266 1.92578 A4 1.90916 0.00036 -0.00223 0.00021 -0.00206 1.90711 A5 1.91061 0.00113 -0.00103 0.00463 0.00360 1.91421 A6 2.12412 -0.00098 0.00698 -0.00687 0.00011 2.12424 A7 1.52576 0.00266 -0.00235 0.00195 -0.00043 1.52534 A8 1.90786 -0.00039 0.00116 0.00028 0.00145 1.90931 A9 1.91041 0.00023 -0.00262 0.00527 0.00256 1.91297 A10 1.91924 -0.00028 0.00516 0.00000 0.00516 1.92439 A11 1.93548 -0.00024 -0.01005 0.00247 -0.00760 1.92787 A12 2.16028 -0.00086 0.00604 -0.00687 -0.00082 2.15946 A13 1.55602 0.00044 0.00300 -0.00119 0.00183 1.55786 A14 1.58484 -0.00128 0.00241 -0.00211 0.00030 1.58514 D1 0.11976 -0.00057 -0.00050 -0.00350 -0.00401 0.11574 D2 -1.82517 -0.00027 0.00360 -0.00439 -0.00083 -1.82600 D3 2.06623 0.00015 -0.00302 0.00307 0.00005 2.06628 D4 -0.12309 0.00071 0.00058 0.00370 0.00429 -0.11880 D5 1.83451 0.00014 -0.00365 0.00323 -0.00040 1.83411 D6 -2.08081 0.00007 0.00308 -0.00199 0.00108 -2.07973 D7 -0.11686 0.00032 0.00048 0.00348 0.00397 -0.11288 D8 1.80763 0.00095 0.00521 0.00421 0.00942 1.81706 D9 -2.05884 -0.00041 0.01233 -0.00032 0.01200 -2.04684 D10 0.11691 -0.00040 -0.00047 -0.00350 -0.00398 0.11293 D11 -1.79639 -0.00094 -0.00127 -0.00452 -0.00579 -1.80219 D12 2.03434 0.00087 -0.00531 0.00315 -0.00207 2.03227 Item Value Threshold Converged? Maximum Force 0.009374 0.000015 NO RMS Force 0.002093 0.000010 NO Maximum Displacement 0.021692 0.000060 NO RMS Displacement 0.008098 0.000040 NO Predicted change in Energy=-1.013828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.627873 -0.667306 0.572308 2 13 0 -4.375687 0.122723 -2.074364 3 17 0 -4.847535 -0.694717 0.115804 4 17 0 -2.163999 0.349852 -1.398110 5 17 0 -1.864800 -2.622089 0.539155 6 17 0 -4.554534 -1.438369 -3.450939 7 35 0 -2.190748 0.760620 2.294882 8 35 0 -5.335075 2.162509 -2.349449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.268619 0.000000 3 Cl 2.266285 2.384887 0.000000 4 Cl 2.265466 2.323891 3.253371 0.000000 5 Cl 2.098703 4.546319 3.576408 3.560189 0.000000 6 Cl 4.526929 2.089008 3.655205 3.623051 4.955473 7 Br 2.279761 4.926578 3.731609 3.715862 3.825120 8 Br 4.886048 2.270865 3.805117 3.774453 6.578695 6 7 8 6 Cl 0.000000 7 Br 6.590713 0.000000 8 Br 3.845627 5.781167 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 -1.608594 0.435658 0.012145 2 13 0 1.659888 0.444138 -0.016590 3 17 0 -0.043904 0.308956 1.646691 4 17 0 -0.029125 0.304749 -1.606644 5 17 0 -2.467467 2.350426 -0.011451 6 17 0 2.487991 2.361978 -0.007134 7 35 0 -2.887350 -1.451578 -0.008676 8 35 0 2.893801 -1.462171 -0.000097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5467750 0.2432603 0.1920429 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 826.3121571349 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= 701 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.65D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000823 0.000133 0.000936 Ang= 0.14 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) = -2352.41486364 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001462564 -0.001906084 0.005376713 2 13 0.002323608 -0.001968367 0.010793317 3 17 -0.001881296 0.002178267 -0.009071231 4 17 -0.001946173 0.001917448 -0.007181648 5 17 0.000045593 0.000446855 0.000532254 6 17 -0.000233787 0.000426353 -0.000138685 7 35 0.000224689 -0.000523369 0.000125985 8 35 0.000004802 -0.000571104 -0.000436704 ------------------------------------------------------------------- Cartesian Forces: Max 0.010793317 RMS 0.003603587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008275852 RMS 0.002054177 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.47D-04 DEPred=-1.01D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 2.4000D+00 1.2328D-01 Trust test= 1.45D+00 RLast= 4.11D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04127 0.06751 0.08935 0.11108 0.15078 Eigenvalues --- 0.17063 0.17260 0.17620 0.18069 0.19562 Eigenvalues --- 0.20956 0.21128 0.21169 0.21791 0.23271 Eigenvalues --- 1.64859 3.40397 16.51171 RFO step: Lambda=-1.14232661D-04 EMin= 4.12694097D-02 Quartic linear search produced a step of 0.81092. Iteration 1 RMS(Cart)= 0.00919614 RMS(Int)= 0.00003629 Iteration 2 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28266 0.00297 -0.01312 -0.00003 -0.01315 4.26951 R2 4.28111 0.00545 -0.01281 0.00022 -0.01260 4.26851 R3 3.96597 -0.00041 0.00296 -0.00068 0.00228 3.96826 R4 4.30812 -0.00019 0.00088 -0.00206 -0.00119 4.30694 R5 4.50678 -0.00828 -0.01670 -0.00728 -0.02398 4.48281 R6 4.39152 -0.00356 -0.01120 -0.00218 -0.01338 4.37814 R7 3.94765 -0.00021 0.00109 -0.00060 0.00050 3.94815 R8 4.29131 -0.00046 0.00683 -0.00776 -0.00093 4.29038 A1 1.60158 -0.00150 -0.00061 0.00143 0.00079 1.60237 A2 1.91948 0.00019 -0.00305 -0.00134 -0.00439 1.91510 A3 1.92578 0.00093 0.00216 0.00215 0.00429 1.93007 A4 1.90711 0.00046 -0.00167 -0.00019 -0.00186 1.90525 A5 1.91421 0.00100 0.00292 0.00278 0.00569 1.91990 A6 2.12424 -0.00113 0.00009 -0.00344 -0.00335 2.12089 A7 1.52534 0.00304 -0.00035 0.00341 0.00306 1.52839 A8 1.90931 -0.00047 0.00117 0.00015 0.00131 1.91061 A9 1.91297 0.00008 0.00208 0.00208 0.00417 1.91714 A10 1.92439 -0.00043 0.00418 0.00140 0.00558 1.92997 A11 1.92787 0.00001 -0.00616 -0.00079 -0.00695 1.92093 A12 2.15946 -0.00096 -0.00067 -0.00382 -0.00449 2.15497 A13 1.55786 0.00014 0.00149 -0.00136 0.00012 1.55797 A14 1.58514 -0.00157 0.00024 -0.00267 -0.00244 1.58271 D1 0.11574 -0.00054 -0.00326 -0.00352 -0.00678 0.10897 D2 -1.82600 -0.00046 -0.00067 -0.00366 -0.00433 -1.83033 D3 2.06628 0.00009 0.00004 0.00046 0.00050 2.06678 D4 -0.11880 0.00068 0.00348 0.00375 0.00722 -0.11158 D5 1.83411 0.00038 -0.00033 0.00283 0.00250 1.83660 D6 -2.07973 0.00010 0.00088 0.00036 0.00123 -2.07850 D7 -0.11288 0.00030 0.00322 0.00339 0.00661 -0.10627 D8 1.81706 0.00090 0.00764 0.00612 0.01376 1.83082 D9 -2.04684 -0.00083 0.00973 0.00280 0.01253 -2.03431 D10 0.11293 -0.00037 -0.00323 -0.00340 -0.00663 0.10629 D11 -1.80219 -0.00097 -0.00470 -0.00497 -0.00968 -1.81187 D12 2.03227 0.00088 -0.00168 0.00005 -0.00164 2.03063 Item Value Threshold Converged? Maximum Force 0.008276 0.000015 NO RMS Force 0.002054 0.000010 NO Maximum Displacement 0.026104 0.000060 NO RMS Displacement 0.009198 0.000040 NO Predicted change in Energy=-9.605850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.630411 -0.660912 0.568468 2 13 0 -4.373877 0.116743 -2.067820 3 17 0 -4.842000 -0.703134 0.108413 4 17 0 -2.167351 0.345983 -1.399758 5 17 0 -1.863109 -2.615414 0.540182 6 17 0 -4.564332 -1.435862 -3.452808 7 35 0 -2.197909 0.764010 2.293863 8 35 0 -5.321262 2.161809 -2.341253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.254909 0.000000 3 Cl 2.259327 2.372199 0.000000 4 Cl 2.258800 2.316811 3.244839 0.000000 5 Cl 2.099912 4.535450 3.566095 3.553280 0.000000 6 Cl 4.528936 2.089270 3.646407 3.624294 4.963055 7 Br 2.279133 4.917120 3.730941 3.717327 3.822041 8 Br 4.865686 2.270374 3.799796 3.759094 6.563790 6 7 8 6 Cl 0.000000 7 Br 6.592695 0.000000 8 Br 3.840798 5.761378 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 -1.600510 0.435603 0.008465 2 13 0 1.654324 0.443396 -0.012142 3 17 0 -0.042722 0.324035 1.641072 4 17 0 -0.023690 0.305714 -1.603659 5 17 0 -2.460357 2.351177 -0.021086 6 17 0 2.502664 2.352658 -0.002701 7 35 0 -2.884806 -1.447183 -0.003695 8 35 0 2.876526 -1.469901 -0.001558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5475326 0.2444230 0.1927165 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 827.7621665224 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= 701 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.55D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000908 0.000122 0.001390 Ang= 0.19 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) = -2352.41500542 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4236. 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 0.002733852 -0.003033165 0.006427412 2 13 0.001651373 -0.001694224 0.009271979 3 17 -0.003572840 0.001928348 -0.008149850 4 17 -0.000629107 0.002445895 -0.007744893 5 17 0.000040365 0.000624024 0.000583664 6 17 -0.000126104 0.000351858 -0.000096678 7 35 0.000177473 -0.000320058 0.000142164 8 35 -0.000275011 -0.000302677 -0.000433798 ------------------------------------------------------------------- Cartesian Forces: Max 0.009271979 RMS 0.003536761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007014561 RMS 0.002026671 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -1.42D-04 DEPred=-9.61D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 2.4000D+00 1.3308D-01 Trust test= 1.48D+00 RLast= 4.44D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03560 0.05806 0.08915 0.11371 0.16211 Eigenvalues --- 0.17091 0.17266 0.17649 0.18384 0.19564 Eigenvalues --- 0.21038 0.21130 0.21184 0.21786 0.24040 Eigenvalues --- 1.32075 3.31134 16.49915 RFO step: Lambda=-1.32249841D-04 EMin= 3.55999464D-02 Quartic linear search produced a step of 0.94385. Iteration 1 RMS(Cart)= 0.01129844 RMS(Int)= 0.00006867 Iteration 2 RMS(Cart)= 0.00006208 RMS(Int)= 0.00002793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26951 0.00439 -0.01241 0.00417 -0.00824 4.26127 R2 4.26851 0.00652 -0.01189 0.00447 -0.00743 4.26108 R3 3.96826 -0.00057 0.00216 -0.00073 0.00143 3.96969 R4 4.30694 -0.00006 -0.00112 0.00019 -0.00093 4.30601 R5 4.48281 -0.00701 -0.02263 -0.00617 -0.02880 4.45401 R6 4.37814 -0.00239 -0.01263 0.00017 -0.01246 4.36568 R7 3.94815 -0.00019 0.00047 0.00022 0.00069 3.94884 R8 4.29038 -0.00011 -0.00088 0.00445 0.00358 4.29396 A1 1.60237 -0.00156 0.00075 0.00049 0.00117 1.60354 A2 1.91510 0.00040 -0.00414 -0.00079 -0.00489 1.91021 A3 1.93007 0.00075 0.00405 0.00212 0.00612 1.93619 A4 1.90525 0.00057 -0.00175 0.00032 -0.00143 1.90382 A5 1.91990 0.00077 0.00537 0.00274 0.00809 1.92799 A6 2.12089 -0.00103 -0.00316 -0.00369 -0.00684 2.11405 A7 1.52839 0.00305 0.00288 0.00371 0.00657 1.53497 A8 1.91061 -0.00051 0.00123 -0.00004 0.00114 1.91175 A9 1.91714 -0.00010 0.00393 0.00212 0.00609 1.92323 A10 1.92997 -0.00060 0.00526 0.00064 0.00588 1.93585 A11 1.92093 0.00025 -0.00656 0.00036 -0.00622 1.91471 A12 2.15497 -0.00087 -0.00424 -0.00417 -0.00842 2.14655 A13 1.55797 0.00011 0.00011 -0.00083 -0.00076 1.55722 A14 1.58271 -0.00150 -0.00230 -0.00245 -0.00478 1.57792 D1 0.10897 -0.00047 -0.00640 -0.00427 -0.01068 0.09829 D2 -1.83033 -0.00054 -0.00409 -0.00468 -0.00877 -1.83910 D3 2.06678 -0.00014 0.00048 -0.00070 -0.00022 2.06656 D4 -0.11158 0.00060 0.00681 0.00454 0.01131 -0.10027 D5 1.83660 0.00052 0.00236 0.00394 0.00627 1.84288 D6 -2.07850 0.00028 0.00116 0.00153 0.00265 -2.07586 D7 -0.10627 0.00025 0.00624 0.00408 0.01034 -0.09593 D8 1.83082 0.00067 0.01299 0.00610 0.01910 1.84992 D9 -2.03431 -0.00114 0.01183 0.00213 0.01395 -2.02036 D10 0.10629 -0.00030 -0.00626 -0.00409 -0.01036 0.09593 D11 -1.81187 -0.00087 -0.00914 -0.00553 -0.01471 -1.82657 D12 2.03063 0.00075 -0.00155 -0.00041 -0.00200 2.02863 Item Value Threshold Converged? Maximum Force 0.007015 0.000015 NO RMS Force 0.002027 0.000010 NO Maximum Displacement 0.026197 0.000060 NO RMS Displacement 0.011308 0.000040 NO Predicted change in Energy=-1.131422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.632368 -0.653919 0.564594 2 13 0 -4.371705 0.110165 -2.059650 3 17 0 -4.837710 -0.715579 0.098184 4 17 0 -2.168047 0.340151 -1.405345 5 17 0 -1.859002 -2.606973 0.547371 6 17 0 -4.578195 -1.429922 -3.456813 7 35 0 -2.205353 0.766828 2.294143 8 35 0 -5.307870 2.162473 -2.333197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239718 0.000000 3 Cl 2.254966 2.356960 0.000000 4 Cl 2.254868 2.310220 3.240720 0.000000 5 Cl 2.100669 4.526928 3.556942 3.548824 0.000000 6 Cl 4.534328 2.089634 3.635331 3.626360 4.981260 7 Br 2.278641 4.907117 3.734845 3.724199 3.814932 8 Br 4.846397 2.272267 3.796821 3.747032 6.552860 6 7 8 6 Cl 0.000000 7 Br 6.597695 0.000000 8 Br 3.834089 5.743319 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 -1.592673 0.434843 0.003923 2 13 0 1.647016 0.443177 -0.007191 3 17 0 -0.039563 0.344004 1.636244 4 17 0 -0.016993 0.310193 -1.604221 5 17 0 -2.459601 2.347964 -0.030909 6 17 0 2.521540 2.340987 0.002705 7 35 0 -2.883005 -1.443253 0.002348 8 35 0 2.860206 -1.478112 -0.002989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5483466 0.2452348 0.1932516 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 828.8941201445 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= 701 LenP2D= 4239. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.43D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001004 0.000097 0.001321 Ang= 0.19 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) = -2352.41517560 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4239. 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 0.003923908 -0.003951934 0.007273530 2 13 0.000695136 -0.000839592 0.007224961 3 17 -0.004771675 0.001756828 -0.006994879 4 17 0.000325022 0.002718797 -0.007735562 5 17 0.000039873 0.000680354 0.000531490 6 17 0.000036688 0.000216186 -0.000043047 7 35 0.000027537 -0.000066061 0.000003261 8 35 -0.000276488 -0.000514578 -0.000259754 ------------------------------------------------------------------- Cartesian Forces: Max 0.007735562 RMS 0.003419540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007050330 RMS 0.001965113 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.70D-04 DEPred=-1.13D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 2.4000D+00 1.6182D-01 Trust test= 1.50D+00 RLast= 5.39D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02775 0.05607 0.08910 0.11535 0.16973 Eigenvalues --- 0.17202 0.17276 0.17708 0.18842 0.19504 Eigenvalues --- 0.20962 0.21088 0.21173 0.21690 0.23477 Eigenvalues --- 0.89811 3.24982 16.49329 RFO step: Lambda=-1.92149683D-04 EMin= 2.77509450D-02 Quartic linear search produced a step of 1.08848. Iteration 1 RMS(Cart)= 0.01757072 RMS(Int)= 0.00016018 Iteration 2 RMS(Cart)= 0.00014262 RMS(Int)= 0.00007135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26127 0.00542 -0.00897 0.00986 0.00087 4.26214 R2 4.26108 0.00705 -0.00809 0.01027 0.00217 4.26325 R3 3.96969 -0.00062 0.00156 -0.00239 -0.00083 3.96886 R4 4.30601 -0.00003 -0.00101 -0.00176 -0.00277 4.30323 R5 4.45401 -0.00557 -0.03135 -0.00612 -0.03746 4.41655 R6 4.36568 -0.00132 -0.01356 0.00290 -0.01063 4.35505 R7 3.94884 -0.00013 0.00075 -0.00059 0.00016 3.94899 R8 4.29396 -0.00032 0.00389 -0.00220 0.00170 4.29566 A1 1.60354 -0.00176 0.00127 -0.00083 0.00027 1.60381 A2 1.91021 0.00065 -0.00532 -0.00077 -0.00600 1.90421 A3 1.93619 0.00045 0.00667 0.00142 0.00798 1.94417 A4 1.90382 0.00068 -0.00155 0.00032 -0.00122 1.90260 A5 1.92799 0.00041 0.00881 0.00205 0.01084 1.93884 A6 2.11405 -0.00067 -0.00745 -0.00186 -0.00930 2.10475 A7 1.53497 0.00270 0.00716 0.00451 0.01161 1.54657 A8 1.91175 -0.00047 0.00124 0.00003 0.00113 1.91288 A9 1.92323 -0.00035 0.00663 0.00097 0.00770 1.93093 A10 1.93585 -0.00074 0.00640 0.00098 0.00731 1.94315 A11 1.91471 0.00044 -0.00677 -0.00092 -0.00773 1.90697 A12 2.14655 -0.00059 -0.00917 -0.00314 -0.01232 2.13423 A13 1.55722 0.00026 -0.00082 -0.00017 -0.00110 1.55612 A14 1.57792 -0.00114 -0.00521 -0.00245 -0.00773 1.57019 D1 0.09829 -0.00034 -0.01163 -0.00547 -0.01712 0.08117 D2 -1.83910 -0.00049 -0.00955 -0.00536 -0.01490 -1.85400 D3 2.06656 -0.00055 -0.00024 -0.00332 -0.00357 2.06300 D4 -0.10027 0.00044 0.01231 0.00579 0.01797 -0.08231 D5 1.84288 0.00057 0.00683 0.00470 0.01144 1.85431 D6 -2.07586 0.00061 0.00288 0.00420 0.00699 -2.06887 D7 -0.09593 0.00014 0.01125 0.00519 0.01650 -0.07943 D8 1.84992 0.00030 0.02079 0.00789 0.02873 1.87865 D9 -2.02036 -0.00131 0.01519 0.00437 0.01951 -2.00084 D10 0.09593 -0.00018 -0.01128 -0.00520 -0.01653 0.07940 D11 -1.82657 -0.00066 -0.01601 -0.00710 -0.02321 -1.84979 D12 2.02863 0.00049 -0.00218 -0.00258 -0.00486 2.02377 Item Value Threshold Converged? Maximum Force 0.007050 0.000015 NO RMS Force 0.001965 0.000010 NO Maximum Displacement 0.042036 0.000060 NO RMS Displacement 0.017597 0.000040 NO Predicted change in Energy=-1.648813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.632845 -0.646121 0.561527 2 13 0 -4.369516 0.101956 -2.049749 3 17 0 -4.834957 -0.734958 0.082188 4 17 0 -2.165228 0.330942 -1.417433 5 17 0 -1.850746 -2.595293 0.563915 6 17 0 -4.600439 -1.417886 -3.465260 7 35 0 -2.216426 0.771843 2.294009 8 35 0 -5.290094 2.162740 -2.319909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.224037 0.000000 3 Cl 2.255428 2.337138 0.000000 4 Cl 2.256014 2.304592 3.242292 0.000000 5 Cl 2.100228 4.522234 3.549426 3.547885 0.000000 6 Cl 4.547755 2.089717 3.620190 3.630737 5.018103 7 Br 2.277174 4.894158 3.744236 3.737889 3.803230 8 Br 4.822173 2.273165 3.791289 3.732926 6.540982 6 7 8 6 Cl 0.000000 7 Br 6.606634 0.000000 8 Br 3.822085 5.715791 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 -1.585367 0.434981 -0.002180 2 13 0 1.638661 0.442798 -0.001087 3 17 0 -0.031945 0.373302 1.631843 4 17 0 -0.006879 0.320283 -1.609918 5 17 0 -2.465469 2.341489 -0.042261 6 17 0 2.552321 2.322163 0.010335 7 35 0 -2.879335 -1.438785 0.010728 8 35 0 2.836212 -1.489334 -0.004658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5491780 0.2460946 0.1939153 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 829.6685677747 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= 701 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.31D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001251 0.000056 0.001785 Ang= 0.25 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) = -2352.41541895 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.004681314 -0.004453227 0.007248604 2 13 -0.000088516 0.000098621 0.004654847 3 17 -0.005150223 0.001569329 -0.005285844 4 17 0.000771945 0.002457634 -0.006744344 5 17 0.000122683 0.000431964 0.000385847 6 17 0.000272112 -0.000127535 -0.000092465 7 35 -0.000180291 0.000386191 -0.000106912 8 35 -0.000429024 -0.000362976 -0.000059733 ------------------------------------------------------------------- Cartesian Forces: Max 0.007248604 RMS 0.003068557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006611823 RMS 0.001770298 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -2.43D-04 DEPred=-1.65D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-02 DXNew= 2.4000D+00 2.2657D-01 Trust test= 1.48D+00 RLast= 7.55D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02223 0.05538 0.08898 0.11607 0.16849 Eigenvalues --- 0.17045 0.17269 0.17611 0.17848 0.19553 Eigenvalues --- 0.20304 0.21085 0.21194 0.21750 0.24066 Eigenvalues --- 0.60600 3.22342 16.49470 RFO step: Lambda=-2.45974557D-04 EMin= 2.22263711D-02 Quartic linear search produced a step of 0.97805. Iteration 1 RMS(Cart)= 0.02292010 RMS(Int)= 0.00024555 Iteration 2 RMS(Cart)= 0.00021958 RMS(Int)= 0.00012386 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26214 0.00571 0.00085 0.01720 0.01802 4.28016 R2 4.26325 0.00661 0.00212 0.01758 0.01968 4.28293 R3 3.96886 -0.00035 -0.00082 -0.00320 -0.00401 3.96484 R4 4.30323 0.00013 -0.00271 -0.00038 -0.00310 4.30014 R5 4.41655 -0.00370 -0.03664 -0.00090 -0.03752 4.37903 R6 4.35505 -0.00040 -0.01040 0.00793 -0.00243 4.35261 R7 3.94899 0.00013 0.00015 -0.00037 -0.00021 3.94878 R8 4.29566 -0.00015 0.00166 0.00105 0.00271 4.29837 A1 1.60381 -0.00202 0.00026 -0.00281 -0.00283 1.60098 A2 1.90421 0.00092 -0.00587 0.00042 -0.00526 1.89896 A3 1.94417 0.00003 0.00781 -0.00069 0.00698 1.95115 A4 1.90260 0.00076 -0.00119 0.00078 -0.00038 1.90222 A5 1.93884 -0.00008 0.01060 -0.00041 0.01021 1.94904 A6 2.10475 -0.00006 -0.00910 0.00160 -0.00750 2.09725 A7 1.54657 0.00183 0.01135 0.00377 0.01501 1.56158 A8 1.91288 -0.00032 0.00111 -0.00018 0.00072 1.91360 A9 1.93093 -0.00060 0.00753 -0.00137 0.00630 1.93723 A10 1.94315 -0.00092 0.00715 -0.00047 0.00655 1.94971 A11 1.90697 0.00070 -0.00756 -0.00025 -0.00786 1.89911 A12 2.13423 -0.00014 -0.01205 -0.00034 -0.01242 2.12181 A13 1.55612 0.00060 -0.00107 0.00100 -0.00030 1.55582 A14 1.57019 -0.00039 -0.00756 -0.00120 -0.00890 1.56129 D1 0.08117 -0.00015 -0.01674 -0.00478 -0.02152 0.05965 D2 -1.85400 -0.00034 -0.01457 -0.00460 -0.01917 -1.87318 D3 2.06300 -0.00113 -0.00349 -0.00661 -0.01013 2.05287 D4 -0.08231 0.00021 0.01757 0.00501 0.02230 -0.06001 D5 1.85431 0.00055 0.01119 0.00452 0.01553 1.86985 D6 -2.06887 0.00108 0.00684 0.00707 0.01378 -2.05509 D7 -0.07943 0.00001 0.01614 0.00449 0.02076 -0.05867 D8 1.87865 -0.00032 0.02810 0.00538 0.03355 1.91220 D9 -2.00084 -0.00139 0.01908 0.00344 0.02248 -1.97836 D10 0.07940 -0.00003 -0.01616 -0.00450 -0.02077 0.05863 D11 -1.84979 -0.00032 -0.02270 -0.00579 -0.02865 -1.87844 D12 2.02377 0.00008 -0.00476 -0.00461 -0.00953 2.01424 Item Value Threshold Converged? Maximum Force 0.006612 0.000015 NO RMS Force 0.001770 0.000010 NO Maximum Displacement 0.052681 0.000060 NO RMS Displacement 0.022950 0.000040 NO Predicted change in Energy=-2.086293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.629652 -0.641213 0.562005 2 13 0 -4.368447 0.093604 -2.041706 3 17 0 -4.835532 -0.759108 0.061747 4 17 0 -2.157509 0.318236 -1.436306 5 17 0 -1.837964 -2.584008 0.590575 6 17 0 -4.628317 -1.400764 -3.478988 7 35 0 -2.230720 0.781591 2.292480 8 35 0 -5.272110 2.164885 -2.300519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.216002 0.000000 3 Cl 2.264964 2.317283 0.000000 4 Cl 2.266431 2.303305 3.252174 0.000000 5 Cl 2.098104 4.527897 3.548990 3.554346 0.000000 6 Cl 4.571783 2.089606 3.604368 3.637637 5.074197 7 Br 2.275535 4.881431 3.759650 3.758178 3.791832 8 Br 4.801126 2.274598 3.784261 3.722595 6.534812 6 7 8 6 Cl 0.000000 7 Br 6.619742 0.000000 8 Br 3.810133 5.679718 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 -1.583624 0.437839 -0.008384 2 13 0 1.632346 0.444216 0.004498 3 17 0 -0.019381 0.408269 1.629399 4 17 0 0.004856 0.338347 -1.621933 5 17 0 -2.482297 2.333257 -0.051016 6 17 0 2.591317 2.300725 0.018704 7 35 0 -2.871639 -1.437872 0.019630 8 35 0 2.807645 -1.503181 -0.006118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5486681 0.2468013 0.1944605 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 829.2921092001 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= 701 LenP2D= 4237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.25D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001101 -0.000062 0.001752 Ang= 0.24 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) = -2352.41571484 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4237. 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 0.004285709 -0.003896599 0.005621595 2 13 -0.000366003 0.001297026 0.002241683 3 17 -0.003919380 0.001406800 -0.003244747 4 17 0.000114737 0.001365978 -0.004417488 5 17 0.000286784 -0.000118889 0.000192167 6 17 0.000515738 -0.000552090 -0.000243673 7 35 -0.000413594 0.000779958 -0.000286570 8 35 -0.000503992 -0.000282183 0.000137033 ------------------------------------------------------------------- Cartesian Forces: Max 0.005621595 RMS 0.002266000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004570450 RMS 0.001380875 Search for a local minimum. Step number 18 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -2.96D-04 DEPred=-2.09D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 9.10D-02 DXNew= 2.4000D+00 2.7289D-01 Trust test= 1.42D+00 RLast= 9.10D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02054 0.05573 0.08886 0.11621 0.12804 Eigenvalues --- 0.17053 0.17274 0.17798 0.17980 0.19640 Eigenvalues --- 0.20342 0.21063 0.21200 0.21782 0.26728 Eigenvalues --- 0.47480 3.21286 16.49881 RFO step: Lambda=-1.77633150D-04 EMin= 2.05435258D-02 Quartic linear search produced a step of 0.81167. Iteration 1 RMS(Cart)= 0.01979906 RMS(Int)= 0.00017071 Iteration 2 RMS(Cart)= 0.00013900 RMS(Int)= 0.00010800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28016 0.00450 0.01463 0.01298 0.02758 4.30774 R2 4.28293 0.00457 0.01598 0.01299 0.02897 4.31190 R3 3.96484 0.00022 -0.00326 -0.00034 -0.00360 3.96124 R4 4.30014 0.00020 -0.00251 -0.00015 -0.00266 4.29748 R5 4.37903 -0.00186 -0.03045 0.00711 -0.02335 4.35568 R6 4.35261 -0.00024 -0.00198 0.00814 0.00619 4.35881 R7 3.94878 0.00050 -0.00017 0.00144 0.00126 3.95005 R8 4.29837 -0.00007 0.00220 -0.00174 0.00046 4.29882 A1 1.60098 -0.00213 -0.00229 -0.00435 -0.00684 1.59415 A2 1.89896 0.00107 -0.00427 0.00354 -0.00054 1.89841 A3 1.95115 -0.00041 0.00566 -0.00310 0.00246 1.95361 A4 1.90222 0.00077 -0.00031 0.00240 0.00212 1.90434 A5 1.94904 -0.00057 0.00828 -0.00366 0.00465 1.95369 A6 2.09725 0.00063 -0.00609 0.00335 -0.00274 2.09451 A7 1.56158 0.00053 0.01218 -0.00163 0.01041 1.57199 A8 1.91360 -0.00004 0.00059 0.00019 0.00064 1.91425 A9 1.93723 -0.00071 0.00512 -0.00253 0.00270 1.93993 A10 1.94971 -0.00107 0.00532 -0.00492 0.00030 1.95001 A11 1.89911 0.00100 -0.00638 0.00596 -0.00041 1.89871 A12 2.12181 0.00032 -0.01008 0.00183 -0.00827 2.11354 A13 1.55582 0.00099 -0.00024 0.00311 0.00265 1.55848 A14 1.56129 0.00060 -0.00722 0.00287 -0.00447 1.55682 D1 0.05965 0.00003 -0.01746 -0.00007 -0.01751 0.04215 D2 -1.87318 -0.00016 -0.01556 -0.00157 -0.01712 -1.89030 D3 2.05287 -0.00165 -0.00822 -0.00671 -0.01498 2.03789 D4 -0.06001 -0.00001 0.01810 0.00009 0.01789 -0.04212 D5 1.86985 0.00045 0.01261 0.00262 0.01506 1.88490 D6 -2.05509 0.00152 0.01118 0.00622 0.01731 -2.03778 D7 -0.05867 -0.00010 0.01685 -0.00001 0.01699 -0.04168 D8 1.91220 -0.00105 0.02724 -0.00587 0.02143 1.93363 D9 -1.97836 -0.00131 0.01825 -0.00545 0.01280 -1.96556 D10 0.05863 0.00010 -0.01686 0.00001 -0.01699 0.04164 D11 -1.87844 0.00008 -0.02326 0.00119 -0.02216 -1.90060 D12 2.01424 -0.00034 -0.00773 -0.00251 -0.01036 2.00388 Item Value Threshold Converged? Maximum Force 0.004570 0.000015 NO RMS Force 0.001381 0.000010 NO Maximum Displacement 0.055660 0.000060 NO RMS Displacement 0.019800 0.000040 NO Predicted change in Energy=-1.647223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.623094 -0.642888 0.566718 2 13 0 -4.369813 0.091215 -2.038983 3 17 0 -4.838072 -0.775923 0.044642 4 17 0 -2.148919 0.304975 -1.453960 5 17 0 -1.825090 -2.580514 0.620029 6 17 0 -4.648260 -1.383522 -3.493928 7 35 0 -2.241009 0.792220 2.288966 8 35 0 -5.265994 2.167660 -2.284196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.221742 0.000000 3 Cl 2.279560 2.304927 0.000000 4 Cl 2.281760 2.306581 3.262774 0.000000 5 Cl 2.096198 4.547977 3.558887 3.568241 0.000000 6 Cl 4.597683 2.090274 3.595369 3.641318 5.131054 7 Br 2.274128 4.873845 3.773699 3.775630 3.785983 8 Br 4.797064 2.274840 3.777736 3.724922 6.543661 6 7 8 6 Cl 0.000000 7 Br 6.631031 0.000000 8 Br 3.802097 5.652980 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 -1.590702 0.441858 -0.011174 2 13 0 1.630987 0.445938 0.006720 3 17 0 -0.006947 0.431180 1.628337 4 17 0 0.011634 0.360461 -1.633617 5 17 0 -2.510167 2.325267 -0.048564 6 17 0 2.620258 2.287228 0.022235 7 35 0 -2.861608 -1.443687 0.023162 8 35 0 2.790896 -1.510932 -0.006154 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5473264 0.2468133 0.1944816 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 827.7939294254 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= 701 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.28D-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 0.000049 -0.000215 0.000405 Ang= 0.05 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) = -2352.41594300 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4236. 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 0.003026589 -0.002855604 0.003040908 2 13 0.000096653 0.001656094 0.000863561 3 17 -0.001884258 0.001249428 -0.001630932 4 17 -0.001162088 0.000128848 -0.001888672 5 17 0.000298094 -0.000405692 -0.000006908 6 17 0.000657731 -0.000691140 -0.000243003 7 35 -0.000545913 0.000976557 -0.000389240 8 35 -0.000486808 -0.000058491 0.000254286 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040908 RMS 0.001379858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002446380 RMS 0.000998897 Search for a local minimum. Step number 19 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -2.28D-04 DEPred=-1.65D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 2.4000D+00 2.3186D-01 Trust test= 1.39D+00 RLast= 7.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01982 0.05631 0.08580 0.09159 0.11737 Eigenvalues --- 0.17059 0.17286 0.17888 0.18097 0.19840 Eigenvalues --- 0.20418 0.21030 0.21173 0.21798 0.28827 Eigenvalues --- 0.41733 3.20636 16.49983 RFO step: Lambda=-1.09953798D-04 EMin= 1.98235449D-02 Quartic linear search produced a step of 0.68569. Iteration 1 RMS(Cart)= 0.01411208 RMS(Int)= 0.00008432 Iteration 2 RMS(Cart)= 0.00006457 RMS(Int)= 0.00005210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30774 0.00245 0.01891 0.00483 0.02375 4.33149 R2 4.31190 0.00193 0.01986 0.00465 0.02453 4.33643 R3 3.96124 0.00049 -0.00247 0.00028 -0.00218 3.95905 R4 4.29748 0.00023 -0.00182 0.00095 -0.00088 4.29660 R5 4.35568 -0.00079 -0.01601 0.00721 -0.00882 4.34687 R6 4.35881 -0.00086 0.00425 0.00414 0.00838 4.36718 R7 3.95005 0.00057 0.00087 0.00107 0.00193 3.95198 R8 4.29882 0.00011 0.00031 -0.00035 -0.00004 4.29878 A1 1.59415 -0.00181 -0.00469 -0.00375 -0.00847 1.58567 A2 1.89841 0.00095 -0.00037 0.00372 0.00343 1.90184 A3 1.95361 -0.00071 0.00168 -0.00456 -0.00295 1.95065 A4 1.90434 0.00062 0.00145 0.00208 0.00354 1.90788 A5 1.95369 -0.00087 0.00319 -0.00544 -0.00228 1.95141 A6 2.09451 0.00112 -0.00188 0.00564 0.00376 2.09826 A7 1.57199 -0.00038 0.00714 -0.00407 0.00296 1.57495 A8 1.91425 0.00018 0.00044 0.00063 0.00105 1.91529 A9 1.93993 -0.00067 0.00185 -0.00327 -0.00138 1.93856 A10 1.95001 -0.00109 0.00021 -0.00584 -0.00568 1.94433 A11 1.89871 0.00099 -0.00028 0.00575 0.00552 1.90423 A12 2.11354 0.00065 -0.00567 0.00432 -0.00136 2.11218 A13 1.55848 0.00102 0.00182 0.00344 0.00516 1.56364 A14 1.55682 0.00115 -0.00307 0.00417 0.00105 1.55787 D1 0.04215 0.00013 -0.01200 0.00245 -0.00954 0.03260 D2 -1.89030 0.00000 -0.01174 0.00105 -0.01068 -1.90098 D3 2.03789 -0.00179 -0.01027 -0.00616 -0.01643 2.02146 D4 -0.04212 -0.00013 0.01227 -0.00248 0.00966 -0.03245 D5 1.88490 0.00030 0.01032 0.00041 0.01065 1.89556 D6 -2.03778 0.00165 0.01187 0.00536 0.01716 -2.02063 D7 -0.04168 -0.00016 0.01165 -0.00243 0.00931 -0.03237 D8 1.93363 -0.00145 0.01470 -0.01019 0.00454 1.93817 D9 -1.96556 -0.00098 0.00878 -0.00650 0.00232 -1.96324 D10 0.04164 0.00016 -0.01165 0.00243 -0.00931 0.03233 D11 -1.90060 0.00030 -0.01520 0.00440 -0.01081 -1.91142 D12 2.00388 -0.00055 -0.00710 -0.00174 -0.00888 1.99501 Item Value Threshold Converged? Maximum Force 0.002446 0.000015 NO RMS Force 0.000999 0.000010 NO Maximum Displacement 0.042776 0.000060 NO RMS Displacement 0.014107 0.000040 NO Predicted change in Energy=-9.837265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.615841 -0.649999 0.572865 2 13 0 -4.372780 0.094009 -2.040403 3 17 0 -4.839957 -0.781960 0.034598 4 17 0 -2.143453 0.293384 -1.464956 5 17 0 -1.816141 -2.585149 0.642665 6 17 0 -4.654642 -1.371475 -3.505476 7 35 0 -2.246922 0.803115 2.282226 8 35 0 -5.270515 2.171297 -2.272231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.235670 0.000000 3 Cl 2.292125 2.300262 0.000000 4 Cl 2.294742 2.311015 3.267439 0.000000 5 Cl 2.095042 4.573090 3.572772 3.582619 0.000000 6 Cl 4.616287 2.091298 3.593605 3.638893 5.170800 7 Br 2.273665 4.869007 3.779963 3.783107 3.788675 8 Br 4.806410 2.274818 3.772077 3.735875 6.561486 6 7 8 6 Cl 0.000000 7 Br 6.635017 0.000000 8 Br 3.801503 5.635345 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 -1.602737 0.446323 -0.010224 2 13 0 1.632890 0.448273 0.006219 3 17 0 0.001027 0.438420 1.627370 4 17 0 0.011856 0.381415 -1.639554 5 17 0 -2.539313 2.320170 -0.037079 6 17 0 2.631059 2.285934 0.020004 7 35 0 -2.848510 -1.455426 0.020633 8 35 0 2.786490 -1.512309 -0.004935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5453081 0.2466914 0.1942284 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 826.1653121648 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= 701 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.39D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000892 -0.000268 -0.000971 Ang= -0.15 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) = -2352.41608211 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4224. 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 0.001663335 -0.001707685 0.000779270 2 13 0.000838567 0.001413913 0.000594843 3 17 -0.000303674 0.001012368 -0.000737803 4 17 -0.002147278 -0.000657530 -0.000219362 5 17 0.000203957 -0.000383891 -0.000100886 6 17 0.000629759 -0.000555404 -0.000143089 7 35 -0.000531620 0.000851098 -0.000420719 8 35 -0.000353045 0.000027130 0.000247746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147278 RMS 0.000875464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001618014 RMS 0.000756771 Search for a local minimum. Step number 20 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= -1.39D-04 DEPred=-9.84D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 2.4000D+00 1.6218D-01 Trust test= 1.41D+00 RLast= 5.41D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.01880 0.05275 0.06590 0.08935 0.11778 Eigenvalues --- 0.17061 0.17299 0.17896 0.18143 0.20187 Eigenvalues --- 0.20749 0.20998 0.21125 0.21840 0.28639 Eigenvalues --- 0.40761 3.19916 16.49681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-4.24089176D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65975 -0.65975 Iteration 1 RMS(Cart)= 0.01076087 RMS(Int)= 0.00006389 Iteration 2 RMS(Cart)= 0.00005544 RMS(Int)= 0.00003248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33149 0.00071 0.01567 -0.00216 0.01352 4.34501 R2 4.33643 -0.00007 0.01619 -0.00237 0.01383 4.35027 R3 3.95905 0.00043 -0.00144 0.00053 -0.00091 3.95814 R4 4.29660 0.00014 -0.00058 0.00064 0.00007 4.29667 R5 4.34687 -0.00048 -0.00582 0.00347 -0.00236 4.34451 R6 4.36718 -0.00162 0.00553 -0.00043 0.00509 4.37227 R7 3.95198 0.00040 0.00128 0.00067 0.00195 3.95393 R8 4.29878 0.00014 -0.00003 -0.00037 -0.00040 4.29839 A1 1.58567 -0.00118 -0.00559 -0.00170 -0.00728 1.57839 A2 1.90184 0.00067 0.00226 0.00296 0.00524 1.90709 A3 1.95065 -0.00078 -0.00195 -0.00428 -0.00631 1.94434 A4 1.90788 0.00041 0.00234 0.00162 0.00397 1.91185 A5 1.95141 -0.00088 -0.00150 -0.00491 -0.00649 1.94493 A6 2.09826 0.00116 0.00248 0.00467 0.00715 2.10542 A7 1.57495 -0.00054 0.00195 -0.00343 -0.00154 1.57341 A8 1.91529 0.00022 0.00069 0.00065 0.00133 1.91662 A9 1.93856 -0.00049 -0.00091 -0.00224 -0.00312 1.93544 A10 1.94433 -0.00096 -0.00374 -0.00552 -0.00927 1.93506 A11 1.90423 0.00074 0.00364 0.00490 0.00858 1.91281 A12 2.11218 0.00067 -0.00090 0.00358 0.00270 2.11488 A13 1.56364 0.00064 0.00341 0.00201 0.00541 1.56905 A14 1.55787 0.00107 0.00070 0.00294 0.00362 1.56150 D1 0.03260 0.00012 -0.00630 0.00276 -0.00355 0.02905 D2 -1.90098 0.00003 -0.00705 0.00123 -0.00581 -1.90679 D3 2.02146 -0.00151 -0.01084 -0.00420 -0.01498 2.00648 D4 -0.03245 -0.00013 0.00638 -0.00277 0.00358 -0.02887 D5 1.89556 0.00019 0.00703 -0.00001 0.00700 1.90255 D6 -2.02063 0.00141 0.01132 0.00361 0.01486 -2.00576 D7 -0.03237 -0.00014 0.00614 -0.00272 0.00346 -0.02891 D8 1.93817 -0.00135 0.00299 -0.00989 -0.00689 1.93128 D9 -1.96324 -0.00064 0.00153 -0.00627 -0.00471 -1.96795 D10 0.03233 0.00014 -0.00614 0.00272 -0.00346 0.02887 D11 -1.91142 0.00028 -0.00713 0.00433 -0.00283 -1.91424 D12 1.99501 -0.00048 -0.00586 -0.00024 -0.00611 1.98890 Item Value Threshold Converged? Maximum Force 0.001618 0.000015 NO RMS Force 0.000757 0.000010 NO Maximum Displacement 0.026471 0.000060 NO RMS Displacement 0.010766 0.000040 NO Predicted change in Energy=-5.932465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.610193 -0.659132 0.577288 2 13 0 -4.375665 0.099437 -2.042130 3 17 0 -4.840201 -0.780419 0.030435 4 17 0 -2.141467 0.283883 -1.469785 5 17 0 -1.811783 -2.593922 0.656673 6 17 0 -4.650272 -1.364291 -3.511800 7 35 0 -2.250432 0.813019 2.272296 8 35 0 -5.280237 2.174649 -2.263689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248641 0.000000 3 Cl 2.299281 2.299014 0.000000 4 Cl 2.302062 2.313707 3.265970 0.000000 5 Cl 2.094558 4.594694 3.585008 3.593366 0.000000 6 Cl 4.623830 2.092328 3.595053 3.630483 5.190875 7 Br 2.273700 4.862107 3.777815 3.780876 3.796037 8 Br 4.819813 2.274608 3.766838 3.749287 6.580118 6 7 8 6 Cl 0.000000 7 Br 6.629907 0.000000 8 Br 3.805092 5.622180 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 -1.614413 0.449976 -0.007161 2 13 0 1.634207 0.450681 0.004643 3 17 0 0.004177 0.435070 1.625823 4 17 0 0.007589 0.398822 -1.639944 5 17 0 -2.564456 2.316626 -0.021645 6 17 0 2.626241 2.292857 0.014050 7 35 0 -2.832548 -1.469761 0.014457 8 35 0 2.789471 -1.508694 -0.002975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5433721 0.2468487 0.1940512 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 825.1528325427 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= 701 LenP2D= 4221. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001336 -0.000242 -0.001853 Ang= -0.26 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) = -2352.41616601 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4221. 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 0.000702238 -0.000770170 -0.000607672 2 13 0.001455678 0.000898983 0.000720635 3 17 0.000379886 0.000658640 -0.000294742 4 17 -0.002486692 -0.000908575 0.000484506 5 17 0.000077532 -0.000196123 -0.000108411 6 17 0.000468851 -0.000309096 -0.000032988 7 35 -0.000405857 0.000584823 -0.000332737 8 35 -0.000191637 0.000041518 0.000171407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486692 RMS 0.000760178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046424 RMS 0.000603684 Search for a local minimum. Step number 21 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 10 11 12 13 14 15 16 17 18 19 20 21 DE= -8.39D-05 DEPred=-5.93D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 2.4000D+00 1.1831D-01 Trust test= 1.41D+00 RLast= 3.94D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.01850 0.04353 0.05960 0.08912 0.11824 Eigenvalues --- 0.17063 0.17307 0.17883 0.18135 0.20311 Eigenvalues --- 0.20965 0.21069 0.21292 0.21663 0.25219 Eigenvalues --- 0.41004 3.18733 16.48974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-2.62162717D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.74336 -2.65889 0.91553 Iteration 1 RMS(Cart)= 0.01221088 RMS(Int)= 0.00008265 Iteration 2 RMS(Cart)= 0.00007863 RMS(Int)= 0.00003502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34501 -0.00022 0.00183 -0.00108 0.00075 4.34576 R2 4.35027 -0.00106 0.00166 -0.00083 0.00082 4.35108 R3 3.95814 0.00021 0.00041 -0.00071 -0.00030 3.95784 R4 4.29667 0.00007 0.00092 0.00037 0.00129 4.29796 R5 4.34451 -0.00040 0.00396 -0.01001 -0.00604 4.33847 R6 4.37227 -0.00205 0.00120 -0.00405 -0.00285 4.36942 R7 3.95393 0.00018 0.00162 0.00039 0.00201 3.95594 R8 4.29839 0.00010 -0.00065 0.00035 -0.00030 4.29809 A1 1.57839 -0.00053 -0.00494 -0.00036 -0.00532 1.57306 A2 1.90709 0.00036 0.00600 0.00037 0.00635 1.91344 A3 1.94434 -0.00065 -0.00830 -0.00159 -0.00993 1.93441 A4 1.91185 0.00021 0.00367 0.00081 0.00449 1.91634 A5 1.94493 -0.00067 -0.00922 -0.00078 -0.01006 1.93487 A6 2.10542 0.00089 0.00903 0.00114 0.01019 2.11560 A7 1.57341 -0.00026 -0.00539 0.00243 -0.00290 1.57051 A8 1.91662 0.00015 0.00135 0.00061 0.00189 1.91851 A9 1.93544 -0.00030 -0.00417 0.00046 -0.00368 1.93176 A10 1.93506 -0.00072 -0.01097 -0.00224 -0.01320 1.92186 A11 1.91281 0.00040 0.00990 0.00077 0.01064 1.92345 A12 2.11488 0.00050 0.00594 -0.00108 0.00488 2.11976 A13 1.56905 0.00011 0.00471 -0.00022 0.00454 1.57359 A14 1.56150 0.00068 0.00535 -0.00164 0.00376 1.56525 D1 0.02905 0.00007 0.00255 -0.00374 -0.00121 0.02785 D2 -1.90679 0.00000 -0.00035 -0.00452 -0.00488 -1.91167 D3 2.00648 -0.00100 -0.01107 -0.00502 -0.01603 1.99045 D4 -0.02887 -0.00008 -0.00260 0.00375 0.00122 -0.02765 D5 1.90255 0.00013 0.00244 0.00413 0.00661 1.90916 D6 -2.00576 0.00097 0.01020 0.00578 0.01593 -1.98983 D7 -0.02891 -0.00008 -0.00249 0.00370 0.00118 -0.02773 D8 1.93128 -0.00093 -0.01617 0.00233 -0.01385 1.91743 D9 -1.96795 -0.00036 -0.01034 0.00180 -0.00858 -1.97654 D10 0.02887 0.00008 0.00248 -0.00369 -0.00118 0.02770 D11 -1.91424 0.00014 0.00498 -0.00501 -0.00011 -1.91435 D12 1.98890 -0.00028 -0.00253 -0.00214 -0.00468 1.98421 Item Value Threshold Converged? Maximum Force 0.002046 0.000015 NO RMS Force 0.000604 0.000010 NO Maximum Displacement 0.032077 0.000060 NO RMS Displacement 0.012232 0.000040 NO Predicted change in Energy=-2.683670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.606905 -0.669628 0.577572 2 13 0 -4.377248 0.105814 -2.040312 3 17 0 -4.837738 -0.775115 0.029154 4 17 0 -2.142476 0.273179 -1.471062 5 17 0 -1.811369 -2.605107 0.664483 6 17 0 -4.637250 -1.359009 -3.513057 7 35 0 -2.256186 0.825350 2.255321 8 35 0 -5.291078 2.177741 -2.252810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.254034 0.000000 3 Cl 2.299675 2.295817 0.000000 4 Cl 2.302495 2.312198 3.257914 0.000000 5 Cl 2.094399 4.609635 3.593246 3.599265 0.000000 6 Cl 4.618527 2.093391 3.595607 3.613541 5.195210 7 Br 2.274380 4.844491 3.765862 3.768787 3.807448 8 Br 4.829426 2.274450 3.759287 3.761939 6.595044 6 7 8 6 Cl 0.000000 7 Br 6.611738 0.000000 8 Br 3.811078 5.600248 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 -1.623191 0.453567 -0.002950 2 13 0 1.630837 0.453730 0.003385 3 17 0 0.003390 0.426622 1.622477 4 17 0 0.000128 0.416782 -1.635421 5 17 0 -2.587242 2.312898 -0.002948 6 17 0 2.607956 2.305087 0.005072 7 35 0 -2.807419 -1.488169 0.005492 8 35 0 2.792810 -1.501501 -0.000398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5413780 0.2479903 0.1943591 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 825.2711920446 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= 701 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.52D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001682 -0.000209 -0.002687 Ang= -0.36 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) = -2352.41623542 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4224. 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 0.000384464 0.000011718 -0.000878814 2 13 0.001695833 0.000423492 0.000398903 3 17 -0.000104759 -0.000010949 0.000231490 4 17 -0.001902195 -0.000621304 0.000346023 5 17 -0.000028245 0.000048429 -0.000031204 6 17 0.000159613 -0.000034209 0.000030363 7 35 -0.000173567 0.000173155 -0.000149920 8 35 -0.000031145 0.000009667 0.000053158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902195 RMS 0.000593068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001762974 RMS 0.000384455 Search for a local minimum. Step number 22 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 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -6.94D-05 DEPred=-2.68D-05 R= 2.59D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 2.4000D+00 1.2322D-01 Trust test= 2.59D+00 RLast= 4.11D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.01866 0.03683 0.06333 0.08889 0.11841 Eigenvalues --- 0.14060 0.17076 0.17334 0.17880 0.18116 Eigenvalues --- 0.20492 0.20950 0.21026 0.21677 0.24029 Eigenvalues --- 0.41890 3.15572 16.47857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-8.51548581D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06569 -2.12210 1.29776 -0.24135 Iteration 1 RMS(Cart)= 0.00654755 RMS(Int)= 0.00002396 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00002008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34576 -0.00010 -0.00776 0.00011 -0.00765 4.33811 R2 4.35108 -0.00096 -0.00782 0.00002 -0.00780 4.34328 R3 3.95784 -0.00006 0.00012 -0.00041 -0.00029 3.95755 R4 4.29796 -0.00002 0.00109 -0.00037 0.00072 4.29868 R5 4.33847 0.00011 -0.00607 0.00111 -0.00496 4.33350 R6 4.36942 -0.00176 -0.00639 -0.00016 -0.00654 4.36288 R7 3.95594 -0.00002 0.00055 0.00013 0.00068 3.95662 R8 4.29809 0.00002 0.00009 -0.00007 0.00002 4.29810 A1 1.57306 0.00006 -0.00003 0.00111 0.00108 1.57415 A2 1.91344 0.00006 0.00206 0.00035 0.00241 1.91584 A3 1.93441 -0.00031 -0.00462 -0.00090 -0.00547 1.92894 A4 1.91634 0.00004 0.00144 0.00027 0.00170 1.91804 A5 1.93487 -0.00025 -0.00441 -0.00063 -0.00499 1.92988 A6 2.11560 0.00032 0.00421 0.00007 0.00427 2.11987 A7 1.57051 0.00020 -0.00076 0.00092 0.00017 1.57068 A8 1.91851 0.00001 0.00087 -0.00016 0.00074 1.91925 A9 1.93176 -0.00011 -0.00097 -0.00033 -0.00132 1.93044 A10 1.92186 -0.00029 -0.00564 -0.00094 -0.00658 1.91528 A11 1.92345 0.00004 0.00361 0.00086 0.00447 1.92792 A12 2.11976 0.00016 0.00202 -0.00009 0.00192 2.12168 A13 1.57359 -0.00044 0.00037 -0.00118 -0.00083 1.57276 A14 1.56525 0.00019 0.00043 -0.00086 -0.00044 1.56482 D1 0.02785 -0.00001 0.00016 0.00005 0.00022 0.02807 D2 -1.91167 -0.00008 -0.00163 -0.00072 -0.00236 -1.91403 D3 1.99045 -0.00031 -0.00523 -0.00032 -0.00559 1.98486 D4 -0.02765 0.00000 -0.00015 -0.00006 -0.00023 -0.02788 D5 1.90916 0.00009 0.00223 0.00079 0.00301 1.91218 D6 -1.98983 0.00036 0.00542 0.00056 0.00602 -1.98381 D7 -0.02773 0.00001 -0.00016 -0.00005 -0.00021 -0.02794 D8 1.91743 -0.00023 -0.00638 -0.00071 -0.00710 1.91033 D9 -1.97654 -0.00010 -0.00361 -0.00130 -0.00491 -1.98144 D10 0.02770 0.00000 0.00016 0.00005 0.00021 0.02791 D11 -1.91435 -0.00005 0.00026 -0.00001 0.00028 -1.91407 D12 1.98421 -0.00004 -0.00068 0.00019 -0.00047 1.98374 Item Value Threshold Converged? Maximum Force 0.001763 0.000015 NO RMS Force 0.000384 0.000010 NO Maximum Displacement 0.020237 0.000060 NO RMS Displacement 0.006552 0.000040 NO Predicted change in Energy=-7.884267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.607869 -0.673292 0.573863 2 13 0 -4.376068 0.107956 -2.036194 3 17 0 -4.836103 -0.772448 0.030683 4 17 0 -2.143497 0.268769 -1.470486 5 17 0 -1.813783 -2.609076 0.663454 6 17 0 -4.628286 -1.357809 -3.509872 7 35 0 -2.260578 0.830878 2.244612 8 35 0 -5.294066 2.178245 -2.246772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.247965 0.000000 3 Cl 2.295627 2.293191 0.000000 4 Cl 2.298365 2.308736 3.253885 0.000000 5 Cl 2.094245 4.608218 3.592773 3.597833 0.000000 6 Cl 4.607335 2.093754 3.594629 3.602641 5.186882 7 Br 2.274762 4.829412 3.755725 3.759206 3.812214 8 Br 4.827308 2.274458 3.755412 3.764945 6.595471 6 7 8 6 Cl 0.000000 7 Br 6.596247 0.000000 8 Br 3.813445 5.584799 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 -1.622737 0.454648 -0.001350 2 13 0 1.625224 0.455064 0.003312 3 17 0 0.000643 0.421831 1.621445 4 17 0 -0.003762 0.423628 -1.632437 5 17 0 -2.592904 2.310612 0.004646 6 17 0 2.593976 2.311221 0.000894 7 35 0 -2.792364 -1.496379 0.001242 8 35 0 2.792435 -1.497056 0.000677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5407080 0.2491308 0.1949026 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 826.0960157050 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= 4226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000735 -0.000035 -0.001353 Ang= -0.18 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.41625380 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4226. 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 0.000707941 0.000153514 -0.000196413 2 13 0.001414305 0.000352544 -0.000158157 3 17 -0.000844402 -0.000360699 0.000410417 4 17 -0.001243491 -0.000252581 -0.000110836 5 17 -0.000011481 0.000056653 0.000023767 6 17 -0.000016408 0.000038256 0.000016282 7 35 -0.000029411 0.000024477 0.000000614 8 35 0.000022947 -0.000012166 0.000014327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414305 RMS 0.000472363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001203668 RMS 0.000271353 Search for a local minimum. Step number 23 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.84D-05 DEPred=-7.88D-06 R= 2.33D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 2.4000D+00 6.6954D-02 Trust test= 2.33D+00 RLast= 2.23D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.01976 0.03631 0.06824 0.08314 0.09209 Eigenvalues --- 0.11937 0.17084 0.17375 0.17889 0.18112 Eigenvalues --- 0.20531 0.20955 0.21024 0.21743 0.23228 Eigenvalues --- 0.41708 3.06962 16.46189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.63766931D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59805 -1.06667 0.82826 -0.39335 0.03371 Iteration 1 RMS(Cart)= 0.00158195 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33811 0.00057 -0.00086 0.00018 -0.00068 4.33742 R2 4.34328 -0.00027 -0.00090 0.00012 -0.00078 4.34250 R3 3.95755 -0.00006 -0.00029 -0.00002 -0.00031 3.95724 R4 4.29868 0.00001 -0.00012 0.00059 0.00048 4.29915 R5 4.33350 0.00057 -0.00069 0.00030 -0.00039 4.33312 R6 4.36288 -0.00120 -0.00103 -0.00034 -0.00138 4.36150 R7 3.95662 -0.00004 0.00010 -0.00016 -0.00006 3.95656 R8 4.29810 -0.00002 0.00001 -0.00016 -0.00015 4.29796 A1 1.57415 0.00002 0.00081 0.00007 0.00088 1.57503 A2 1.91584 0.00001 0.00023 -0.00003 0.00020 1.91605 A3 1.92894 -0.00005 -0.00079 -0.00031 -0.00112 1.92783 A4 1.91804 0.00001 0.00022 -0.00007 0.00016 1.91821 A5 1.92988 0.00001 -0.00053 -0.00013 -0.00068 1.92920 A6 2.11987 0.00001 0.00023 0.00037 0.00060 2.12047 A7 1.57068 0.00023 0.00081 0.00015 0.00095 1.57163 A8 1.91925 -0.00004 0.00000 -0.00004 -0.00004 1.91921 A9 1.93044 -0.00004 -0.00014 -0.00021 -0.00034 1.93009 A10 1.91528 -0.00002 -0.00089 0.00021 -0.00068 1.91461 A11 1.92792 -0.00006 0.00058 -0.00046 0.00013 1.92805 A12 2.12168 0.00000 -0.00012 0.00030 0.00018 2.12186 A13 1.57276 -0.00042 -0.00085 -0.00018 -0.00103 1.57173 A14 1.56482 0.00018 -0.00076 -0.00002 -0.00077 1.56405 D1 0.02807 -0.00005 -0.00026 -0.00035 -0.00061 0.02746 D2 -1.91403 -0.00007 -0.00086 -0.00030 -0.00115 -1.91519 D3 1.98486 -0.00004 -0.00066 -0.00051 -0.00116 1.98371 D4 -0.02788 0.00004 0.00025 0.00034 0.00060 -0.02728 D5 1.91218 0.00006 0.00086 0.00032 0.00118 1.91336 D6 -1.98381 0.00008 0.00090 0.00066 0.00155 -1.98226 D7 -0.02794 0.00004 0.00025 0.00034 0.00060 -0.02734 D8 1.91033 0.00010 -0.00039 0.00062 0.00024 1.91057 D9 -1.98144 0.00002 -0.00069 0.00081 0.00013 -1.98132 D10 0.02791 -0.00004 -0.00025 -0.00034 -0.00060 0.02731 D11 -1.91407 -0.00007 -0.00043 -0.00039 -0.00082 -1.91489 D12 1.98374 0.00001 0.00002 -0.00058 -0.00057 1.98318 Item Value Threshold Converged? Maximum Force 0.001204 0.000015 NO RMS Force 0.000271 0.000010 NO Maximum Displacement 0.004386 0.000060 NO RMS Displacement 0.001582 0.000040 NO Predicted change in Energy=-6.876276D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.608185 -0.673711 0.572797 2 13 0 -4.375456 0.107881 -2.035218 3 17 0 -4.836350 -0.773250 0.030930 4 17 0 -2.143129 0.267690 -1.471238 5 17 0 -1.813781 -2.609128 0.663688 6 17 0 -4.627762 -1.357150 -3.509566 7 35 0 -2.262445 0.832530 2.242345 8 35 0 -5.293143 2.178360 -2.244451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245902 0.000000 3 Cl 2.295266 2.292986 0.000000 4 Cl 2.297954 2.308007 3.254766 0.000000 5 Cl 2.094082 4.607430 3.592597 3.597563 0.000000 6 Cl 4.605592 2.093724 3.594380 3.601151 5.186712 7 Br 2.275013 4.825710 3.754180 3.758188 3.812934 8 Br 4.824955 2.274381 3.754733 3.764452 6.594184 6 7 8 6 Cl 0.000000 7 Br 6.593475 0.000000 8 Br 3.813539 5.579222 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 -1.622013 0.455237 -0.001412 2 13 0 1.623885 0.455420 0.003349 3 17 0 0.000172 0.422355 1.622067 4 17 0 -0.003798 0.425448 -1.632695 5 17 0 -2.593715 2.310211 0.005126 6 17 0 2.592995 2.311357 0.000800 7 35 0 -2.788903 -1.497722 0.000884 8 35 0 2.790319 -1.497074 0.000680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5404361 0.2494466 0.1950755 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 826.2188793528 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= 4226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 0.000013 -0.000124 Ang= -0.02 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) = -2352.41625576 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4226. 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 0.000734683 0.000230810 -0.000035530 2 13 0.001317305 0.000356717 -0.000247358 3 17 -0.000835635 -0.000371239 0.000378089 4 17 -0.001192820 -0.000243301 -0.000106592 5 17 0.000010960 0.000017715 0.000028522 6 17 -0.000036210 0.000022492 -0.000003576 7 35 -0.000010105 -0.000024973 -0.000018964 8 35 0.000011822 0.000011779 0.000005409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317305 RMS 0.000456204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001105571 RMS 0.000258152 Search for a local minimum. Step number 24 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.96D-06 DEPred=-6.88D-07 R= 2.85D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-03 DXNew= 2.4000D+00 1.2917D-02 Trust test= 2.85D+00 RLast= 4.31D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.01619 0.03596 0.06352 0.08408 0.09092 Eigenvalues --- 0.11972 0.14453 0.17103 0.17782 0.17930 Eigenvalues --- 0.18467 0.20649 0.20984 0.21066 0.22032 Eigenvalues --- 0.35284 1.96470 16.26343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.34390444D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.75170 -1.64237 -0.25772 0.26646 -0.11807 Iteration 1 RMS(Cart)= 0.00375575 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33742 0.00063 -0.00054 0.00020 -0.00035 4.33708 R2 4.34250 -0.00021 -0.00070 0.00006 -0.00065 4.34186 R3 3.95724 -0.00001 -0.00064 -0.00002 -0.00066 3.95658 R4 4.29915 -0.00003 0.00073 -0.00088 -0.00015 4.29900 R5 4.33312 0.00060 -0.00060 0.00078 0.00018 4.33330 R6 4.36150 -0.00111 -0.00211 -0.00088 -0.00298 4.35852 R7 3.95656 -0.00001 -0.00009 -0.00004 -0.00013 3.95644 R8 4.29796 0.00001 -0.00026 0.00025 0.00000 4.29795 A1 1.57503 -0.00009 0.00159 -0.00012 0.00147 1.57650 A2 1.91605 0.00003 0.00029 0.00016 0.00046 1.91651 A3 1.92783 0.00002 -0.00183 -0.00022 -0.00205 1.92578 A4 1.91821 0.00002 0.00027 0.00002 0.00030 1.91850 A5 1.92920 0.00005 -0.00101 0.00001 -0.00100 1.92820 A6 2.12047 -0.00004 0.00085 0.00008 0.00093 2.12140 A7 1.57163 0.00013 0.00193 -0.00004 0.00189 1.57352 A8 1.91921 -0.00004 -0.00012 -0.00011 -0.00022 1.91898 A9 1.93009 -0.00001 -0.00057 -0.00003 -0.00060 1.92949 A10 1.91461 0.00002 -0.00104 0.00027 -0.00077 1.91383 A11 1.92805 -0.00004 0.00015 -0.00015 0.00001 1.92806 A12 2.12186 -0.00002 0.00011 0.00004 0.00015 2.12201 A13 1.57173 -0.00031 -0.00192 -0.00010 -0.00202 1.56971 A14 1.56405 0.00027 -0.00153 0.00031 -0.00122 1.56283 D1 0.02746 -0.00006 -0.00128 -0.00089 -0.00217 0.02529 D2 -1.91519 -0.00004 -0.00224 -0.00089 -0.00312 -1.91831 D3 1.98371 -0.00004 -0.00203 -0.00095 -0.00298 1.98073 D4 -0.02728 0.00004 0.00126 0.00087 0.00213 -0.02515 D5 1.91336 0.00004 0.00224 0.00100 0.00325 1.91660 D6 -1.98226 0.00005 0.00276 0.00115 0.00391 -1.97835 D7 -0.02734 0.00005 0.00126 0.00088 0.00214 -0.02520 D8 1.91057 0.00011 0.00088 0.00114 0.00202 1.91259 D9 -1.98132 0.00004 0.00040 0.00106 0.00146 -1.97986 D10 0.02731 -0.00004 -0.00126 -0.00087 -0.00214 0.02517 D11 -1.91489 -0.00006 -0.00173 -0.00078 -0.00252 -1.91741 D12 1.98318 -0.00001 -0.00107 -0.00095 -0.00202 1.98115 Item Value Threshold Converged? Maximum Force 0.001106 0.000015 NO RMS Force 0.000258 0.000010 NO Maximum Displacement 0.010131 0.000060 NO RMS Displacement 0.003758 0.000040 NO Predicted change in Energy=-2.420474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.608567 -0.674505 0.571106 2 13 0 -4.374198 0.107622 -2.033694 3 17 0 -4.836886 -0.776132 0.031038 4 17 0 -2.142409 0.264726 -1.473292 5 17 0 -1.812556 -2.608702 0.665793 6 17 0 -4.628279 -1.355011 -3.510020 7 35 0 -2.266931 0.836097 2.237446 8 35 0 -5.290426 2.179128 -2.239090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.242555 0.000000 3 Cl 2.295083 2.293081 0.000000 4 Cl 2.297612 2.306428 3.256777 0.000000 5 Cl 2.093733 4.607348 3.592743 3.597370 0.000000 6 Cl 4.604120 2.093655 3.594122 3.598800 5.190130 7 Br 2.274933 4.818079 3.751291 3.756534 3.813553 8 Br 4.820041 2.274379 3.754030 3.763162 6.592210 6 7 8 6 Cl 0.000000 7 Br 6.588649 0.000000 8 Br 3.813639 5.566384 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 -1.621038 0.456316 -0.001704 2 13 0 1.621512 0.456520 0.003331 3 17 0 -0.000865 0.424965 1.623553 4 17 0 -0.003483 0.429970 -1.633220 5 17 0 -2.597215 2.308544 0.005252 6 17 0 2.592913 2.311181 0.001140 7 35 0 -2.781179 -1.500567 0.000480 8 35 0 2.785204 -1.497607 0.000506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5398624 0.2500749 0.1954190 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 826.3674796078 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= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.45D-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 -0.000122 0.000041 -0.000245 Ang= -0.03 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) = -2352.41625940 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000690369 0.000303055 0.000123510 2 13 0.001084810 0.000373673 -0.000357595 3 17 -0.000721257 -0.000354296 0.000269635 4 17 -0.001093194 -0.000249856 -0.000050812 5 17 0.000054347 -0.000067652 0.000025764 6 17 -0.000062178 -0.000011616 -0.000040177 7 35 0.000046660 -0.000020086 0.000034745 8 35 0.000000444 0.000026779 -0.000005071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093194 RMS 0.000409516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913287 RMS 0.000243018 Search for a local minimum. Step number 25 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -3.64D-06 DEPred=-2.42D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 2.4000D+00 3.1193D-02 Trust test= 1.51D+00 RLast= 1.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.01253 0.03724 0.06091 0.07469 0.09323 Eigenvalues --- 0.10949 0.12021 0.17113 0.17673 0.17982 Eigenvalues --- 0.18555 0.20725 0.21021 0.21161 0.22252 Eigenvalues --- 0.39371 1.70515 16.21374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.19921170D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05281 -1.30466 0.15106 0.10611 -0.00532 Iteration 1 RMS(Cart)= 0.00451780 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33708 0.00065 0.00058 -0.00001 0.00057 4.33765 R2 4.34186 -0.00014 0.00031 -0.00020 0.00011 4.34197 R3 3.95658 0.00008 -0.00059 0.00015 -0.00044 3.95614 R4 4.29900 0.00002 -0.00034 0.00094 0.00060 4.29960 R5 4.33330 0.00059 0.00075 0.00097 0.00172 4.33502 R6 4.35852 -0.00091 -0.00215 -0.00129 -0.00343 4.35508 R7 3.95644 0.00004 -0.00018 0.00006 -0.00012 3.95631 R8 4.29795 0.00002 0.00003 -0.00010 -0.00007 4.29788 A1 1.57650 -0.00027 0.00119 -0.00028 0.00091 1.57741 A2 1.91651 0.00005 0.00022 0.00020 0.00042 1.91693 A3 1.92578 0.00015 -0.00138 0.00012 -0.00126 1.92452 A4 1.91850 0.00001 0.00012 -0.00006 0.00006 1.91856 A5 1.92820 0.00011 -0.00044 0.00018 -0.00026 1.92794 A6 2.12140 -0.00009 0.00045 -0.00017 0.00028 2.12168 A7 1.57352 -0.00008 0.00171 -0.00025 0.00146 1.57497 A8 1.91898 -0.00002 -0.00029 -0.00015 -0.00044 1.91855 A9 1.92949 0.00004 -0.00043 0.00012 -0.00031 1.92918 A10 1.91383 0.00008 -0.00005 0.00036 0.00031 1.91415 A11 1.92806 0.00001 -0.00042 0.00007 -0.00034 1.92772 A12 2.12201 -0.00004 -0.00005 -0.00017 -0.00022 2.12178 A13 1.56971 -0.00009 -0.00177 0.00002 -0.00175 1.56796 A14 1.56283 0.00044 -0.00103 0.00057 -0.00046 1.56237 D1 0.02529 -0.00007 -0.00216 -0.00122 -0.00337 0.02192 D2 -1.91831 0.00002 -0.00279 -0.00107 -0.00385 -1.92216 D3 1.98073 -0.00004 -0.00236 -0.00112 -0.00348 1.97725 D4 -0.02515 0.00006 0.00213 0.00120 0.00333 -0.02182 D5 1.91660 0.00001 0.00285 0.00129 0.00414 1.92075 D6 -1.97835 -0.00001 0.00320 0.00115 0.00435 -1.97400 D7 -0.02520 0.00006 0.00213 0.00121 0.00334 -0.02186 D8 1.91259 0.00012 0.00271 0.00148 0.00418 1.91677 D9 -1.97986 0.00008 0.00196 0.00121 0.00317 -1.97669 D10 0.02517 -0.00006 -0.00213 -0.00120 -0.00333 0.02184 D11 -1.91741 -0.00002 -0.00247 -0.00100 -0.00347 -1.92088 D12 1.98115 -0.00004 -0.00197 -0.00116 -0.00313 1.97802 Item Value Threshold Converged? Maximum Force 0.000913 0.000015 NO RMS Force 0.000243 0.000010 NO Maximum Displacement 0.010647 0.000060 NO RMS Displacement 0.004520 0.000040 NO Predicted change in Energy=-2.277019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.608772 -0.675112 0.570104 2 13 0 -4.373015 0.107208 -2.033105 3 17 0 -4.837327 -0.780711 0.030489 4 17 0 -2.142091 0.260785 -1.475768 5 17 0 -1.809756 -2.607576 0.669623 6 17 0 -4.631151 -1.351897 -3.512124 7 35 0 -2.271580 0.840175 2.233525 8 35 0 -5.286559 2.180350 -2.233456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.240568 0.000000 3 Cl 2.295385 2.293994 0.000000 4 Cl 2.297670 2.304611 3.258500 0.000000 5 Cl 2.093501 4.609240 3.593343 3.597311 0.000000 6 Cl 4.605718 2.093590 3.594283 3.597625 5.198462 7 Br 2.275250 4.812214 3.750159 3.756502 3.813929 8 Br 4.814993 2.274339 3.754349 3.761183 6.590923 6 7 8 6 Cl 0.000000 7 Br 6.586747 0.000000 8 Br 3.813309 5.553385 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 -1.620346 0.457750 -0.002113 2 13 0 1.620217 0.457609 0.003119 3 17 0 -0.001703 0.429898 1.625159 4 17 0 -0.002357 0.435244 -1.633337 5 17 0 -2.601751 2.306954 0.003886 6 17 0 2.596710 2.309522 0.002157 7 35 0 -2.774458 -1.503060 0.000599 8 35 0 2.778926 -1.499431 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5392522 0.2505918 0.1956838 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 826.3662812944 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= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.44D-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 -0.000024 0.000059 -0.000046 Ang= -0.01 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) = -2352.41626390 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. 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 0.000588021 0.000384138 0.000281895 2 13 0.000813656 0.000340750 -0.000360153 3 17 -0.000517917 -0.000277883 0.000118445 4 17 -0.000950342 -0.000259762 0.000033874 5 17 0.000080414 -0.000120248 0.000014644 6 17 -0.000061540 -0.000044934 -0.000063017 7 35 0.000068746 -0.000072408 -0.000018967 8 35 -0.000021037 0.000050347 -0.000006720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950342 RMS 0.000344975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707782 RMS 0.000227079 Search for a local minimum. Step number 26 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.50D-06 DEPred=-2.28D-06 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 2.4000D+00 4.0418D-02 Trust test= 1.97D+00 RLast= 1.35D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00794 0.03679 0.06092 0.06381 0.08926 Eigenvalues --- 0.09435 0.12070 0.17119 0.17636 0.18040 Eigenvalues --- 0.18612 0.20769 0.21062 0.21319 0.22302 Eigenvalues --- 0.47471 1.47633 16.16705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.49376757D-06. DidBck=F Rises=F RFO-DIIS coefs: 6.00893 -5.37064 -7.85436 8.90024 -0.68417 Iteration 1 RMS(Cart)= 0.01433638 RMS(Int)= 0.00006675 Iteration 2 RMS(Cart)= 0.00007474 RMS(Int)= 0.00001646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33765 0.00057 0.00335 0.00013 0.00348 4.34113 R2 4.34197 -0.00013 0.00183 0.00012 0.00195 4.34392 R3 3.95614 0.00014 0.00038 -0.00007 0.00032 3.95646 R4 4.29960 -0.00005 -0.00036 -0.00041 -0.00078 4.29882 R5 4.33502 0.00047 0.00836 -0.00153 0.00682 4.34184 R6 4.35508 -0.00071 -0.00928 -0.00095 -0.01023 4.34485 R7 3.95631 0.00008 0.00036 0.00004 0.00040 3.95671 R8 4.29788 0.00005 0.00085 -0.00039 0.00046 4.29834 A1 1.57741 -0.00039 -0.00249 -0.00030 -0.00281 1.57460 A2 1.91693 0.00007 0.00194 -0.00032 0.00161 1.91854 A3 1.92452 0.00024 -0.00012 0.00105 0.00094 1.92546 A4 1.91856 0.00000 0.00003 -0.00055 -0.00049 1.91807 A5 1.92794 0.00012 0.00124 0.00007 0.00128 1.92922 A6 2.12168 -0.00010 -0.00095 -0.00002 -0.00097 2.12071 A7 1.57497 -0.00023 -0.00105 0.00033 -0.00076 1.57422 A8 1.91855 0.00000 -0.00125 -0.00005 -0.00130 1.91724 A9 1.92918 0.00007 0.00060 -0.00009 0.00052 1.92970 A10 1.91415 0.00010 0.00292 0.00041 0.00334 1.91749 A11 1.92772 0.00007 0.00025 -0.00037 -0.00011 1.92761 A12 2.12178 -0.00004 -0.00132 -0.00011 -0.00143 2.12035 A13 1.56796 0.00010 -0.00018 0.00008 -0.00015 1.56781 A14 1.56237 0.00053 0.00418 -0.00005 0.00410 1.56647 D1 0.02192 -0.00007 -0.01095 -0.00139 -0.01232 0.00961 D2 -1.92216 0.00007 -0.01031 -0.00064 -0.01093 -1.93309 D3 1.97725 -0.00007 -0.01067 -0.00127 -0.01192 1.96533 D4 -0.02182 0.00007 0.01082 0.00138 0.01222 -0.00960 D5 1.92075 -0.00002 0.01194 0.00084 0.01278 1.93353 D6 -1.97400 -0.00006 0.01178 0.00036 0.01215 -1.96185 D7 -0.02186 0.00007 0.01087 0.00138 0.01225 -0.00960 D8 1.91677 0.00008 0.01342 0.00194 0.01536 1.93213 D9 -1.97669 0.00008 0.01094 0.00165 0.01260 -1.96409 D10 0.02184 -0.00007 -0.01085 -0.00138 -0.01224 0.00960 D11 -1.92088 0.00002 -0.00952 -0.00151 -0.01103 -1.93191 D12 1.97802 -0.00007 -0.01059 -0.00140 -0.01200 1.96602 Item Value Threshold Converged? Maximum Force 0.000708 0.000015 NO RMS Force 0.000227 0.000010 NO Maximum Displacement 0.031723 0.000060 NO RMS Displacement 0.014329 0.000040 NO Predicted change in Energy=-2.197960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.608173 -0.676573 0.572209 2 13 0 -4.371517 0.106838 -2.035766 3 17 0 -4.836182 -0.795762 0.025392 4 17 0 -2.144593 0.246784 -1.481212 5 17 0 -1.797477 -2.603534 0.686410 6 17 0 -4.644549 -1.340712 -3.523739 7 35 0 -2.281255 0.850705 2.226124 8 35 0 -5.276505 2.185475 -2.220131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244172 0.000000 3 Cl 2.297225 2.297602 0.000000 4 Cl 2.298703 2.299197 3.255981 0.000000 5 Cl 2.093668 4.624072 3.597042 3.597693 0.000000 6 Cl 4.622196 2.093803 3.595835 3.597477 5.236974 7 Br 2.274838 4.804814 3.752563 3.758689 3.812680 8 Br 4.807128 2.274583 3.758195 3.756780 6.594408 6 7 8 6 Cl 0.000000 7 Br 6.591539 0.000000 8 Br 3.812185 5.524700 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 -1.622504 0.460642 -0.001963 2 13 0 1.621666 0.460638 0.001559 3 17 0 -0.002452 0.448520 1.626695 4 17 0 0.001000 0.450698 -1.629283 5 17 0 -2.620282 2.301263 -0.002114 6 17 0 2.616687 2.302901 0.004534 7 35 0 -2.760968 -1.508818 0.001536 8 35 0 2.763731 -1.506443 -0.001305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381344 0.2512752 0.1959086 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 825.9222757555 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= 5.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000194 0.000121 0.000136 Ang= 0.03 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) = -2352.41627707 A.U. after 8 cycles NFock= 8 Conv=0.92D-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 0.000121412 0.000171608 0.000097049 2 13 0.000123124 0.000082195 -0.000097654 3 17 -0.000147393 -0.000076623 -0.000064000 4 17 -0.000166291 -0.000119301 0.000101057 5 17 0.000023090 -0.000047033 -0.000027371 6 17 0.000001117 -0.000025688 -0.000016214 7 35 0.000076814 -0.000001170 -0.000012894 8 35 -0.000031872 0.000016012 0.000020028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171608 RMS 0.000086845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189000 RMS 0.000074903 Search for a local minimum. Step number 27 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.32D-05 DEPred=-2.20D-05 R= 5.99D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 2.4000D+00 1.3580D-01 Trust test= 5.99D-01 RLast= 4.53D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 0 0 0 1 0 Eigenvalues --- 0.00661 0.03932 0.05505 0.06185 0.08433 Eigenvalues --- 0.09519 0.12105 0.17113 0.17495 0.18161 Eigenvalues --- 0.18617 0.20769 0.21113 0.21797 0.22263 Eigenvalues --- 0.28509 1.40324 16.13261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.56696866D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29548 -0.54738 -0.04580 0.74889 -0.45120 Iteration 1 RMS(Cart)= 0.00276919 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34113 0.00019 0.00068 0.00012 0.00080 4.34193 R2 4.34392 -0.00011 0.00039 0.00008 0.00047 4.34439 R3 3.95646 0.00005 0.00026 -0.00001 0.00025 3.95671 R4 4.29882 0.00000 -0.00012 0.00001 -0.00011 4.29871 R5 4.34184 0.00006 0.00135 0.00031 0.00166 4.34350 R6 4.34485 -0.00010 -0.00189 -0.00006 -0.00195 4.34290 R7 3.95671 0.00003 0.00016 0.00000 0.00017 3.95688 R8 4.29834 0.00003 0.00009 0.00011 0.00020 4.29854 A1 1.57460 -0.00011 -0.00110 0.00009 -0.00102 1.57358 A2 1.91854 -0.00001 0.00032 -0.00009 0.00023 1.91877 A3 1.92546 0.00019 0.00070 0.00057 0.00127 1.92673 A4 1.91807 -0.00006 -0.00018 -0.00029 -0.00046 1.91761 A5 1.92922 -0.00002 0.00044 -0.00038 0.00006 1.92928 A6 2.12071 -0.00001 -0.00036 0.00010 -0.00027 2.12045 A7 1.57422 -0.00008 -0.00073 0.00008 -0.00065 1.57356 A8 1.91724 -0.00001 -0.00023 -0.00007 -0.00029 1.91695 A9 1.92970 -0.00002 0.00025 -0.00035 -0.00009 1.92961 A10 1.91749 -0.00001 0.00083 -0.00027 0.00056 1.91805 A11 1.92761 0.00007 0.00011 0.00041 0.00052 1.92813 A12 2.12035 0.00002 -0.00033 0.00017 -0.00016 2.12019 A13 1.56781 0.00004 0.00054 -0.00013 0.00040 1.56821 A14 1.56647 0.00015 0.00134 -0.00003 0.00131 1.56778 D1 0.00961 -0.00004 -0.00242 -0.00023 -0.00264 0.00696 D2 -1.93309 0.00007 -0.00185 0.00006 -0.00179 -1.93488 D3 1.96533 -0.00008 -0.00228 -0.00051 -0.00280 1.96254 D4 -0.00960 0.00004 0.00241 0.00023 0.00264 -0.00696 D5 1.93353 -0.00002 0.00230 0.00012 0.00243 1.93596 D6 -1.96185 -0.00012 0.00203 -0.00036 0.00167 -1.96018 D7 -0.00960 0.00004 0.00241 0.00023 0.00264 -0.00696 D8 1.93213 0.00000 0.00299 -0.00004 0.00295 1.93508 D9 -1.96409 -0.00001 0.00255 -0.00019 0.00236 -1.96173 D10 0.00960 -0.00004 -0.00241 -0.00023 -0.00264 0.00696 D11 -1.93191 0.00000 -0.00201 -0.00014 -0.00215 -1.93406 D12 1.96602 -0.00008 -0.00241 -0.00051 -0.00292 1.96309 Item Value Threshold Converged? Maximum Force 0.000189 0.000015 NO RMS Force 0.000075 0.000010 NO Maximum Displacement 0.006545 0.000060 NO RMS Displacement 0.002768 0.000040 NO Predicted change in Energy=-5.670160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.608348 -0.676833 0.573296 2 13 0 -4.371300 0.106974 -2.036788 3 17 0 -4.836033 -0.798731 0.023972 4 17 0 -2.145355 0.243744 -1.481787 5 17 0 -1.795302 -2.602806 0.689874 6 17 0 -4.646752 -1.338424 -3.526530 7 35 0 -2.281756 0.852882 2.224942 8 35 0 -5.275407 2.186417 -2.217689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245750 0.000000 3 Cl 2.297650 2.298480 0.000000 4 Cl 2.298954 2.298166 3.254814 0.000000 5 Cl 2.093801 4.627457 3.597798 3.597429 0.000000 6 Cl 4.626161 2.093891 3.596270 3.597390 5.244758 7 Br 2.274780 4.804677 3.754521 3.758922 3.812459 8 Br 4.806350 2.274690 3.758883 3.756694 6.595582 6 7 8 6 Cl 0.000000 7 Br 6.593516 0.000000 8 Br 3.812188 5.520619 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 -1.623223 0.461024 -0.001085 2 13 0 1.622527 0.461068 0.000757 3 17 0 -0.001858 0.452436 1.626890 4 17 0 0.001134 0.453658 -1.627922 5 17 0 -2.623703 2.300328 -0.002642 6 17 0 2.621051 2.301535 0.003826 7 35 0 -2.759360 -1.509715 0.001289 8 35 0 2.761258 -1.508070 -0.001241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5379441 0.2513186 0.1958896 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 825.8035697769 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= 5.49D-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 0.000060 -0.000014 0.000075 Ang= 0.01 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) = -2352.41627800 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 0.000041637 0.000099499 0.000012058 2 13 0.000003062 0.000007687 -0.000015162 3 17 -0.000086243 -0.000030486 -0.000059819 4 17 0.000002577 -0.000056131 0.000080328 5 17 -0.000006405 -0.000009843 -0.000023480 6 17 0.000012207 -0.000003730 0.000001937 7 35 0.000048789 0.000000977 -0.000018629 8 35 -0.000015624 -0.000007973 0.000022766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099499 RMS 0.000039814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107839 RMS 0.000040097 Search for a local minimum. Step number 28 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -9.29D-07 DEPred=-5.67D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 9.41D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00614 0.03860 0.05641 0.06027 0.08021 Eigenvalues --- 0.09540 0.12155 0.15907 0.17116 0.17533 Eigenvalues --- 0.18628 0.19082 0.20760 0.21241 0.22274 Eigenvalues --- 0.23650 1.39636 16.11028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.03723615D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.39804 -1.72288 0.43440 0.03835 -0.14791 Iteration 1 RMS(Cart)= 0.00088736 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34193 0.00009 0.00001 0.00007 0.00008 4.34201 R2 4.34439 -0.00009 -0.00005 0.00007 0.00001 4.34440 R3 3.95671 0.00001 0.00010 0.00002 0.00012 3.95684 R4 4.29871 -0.00001 0.00014 -0.00038 -0.00024 4.29847 R5 4.34350 -0.00002 0.00032 -0.00014 0.00019 4.34368 R6 4.34290 0.00001 -0.00022 -0.00002 -0.00024 4.34266 R7 3.95688 0.00000 0.00007 -0.00005 0.00002 3.95690 R8 4.29854 0.00000 0.00012 -0.00015 -0.00002 4.29852 A1 1.57358 0.00000 -0.00019 0.00007 -0.00012 1.57346 A2 1.91877 -0.00004 -0.00008 -0.00031 -0.00040 1.91838 A3 1.92673 0.00011 0.00103 0.00040 0.00142 1.92815 A4 1.91761 -0.00004 -0.00044 -0.00012 -0.00056 1.91705 A5 1.92928 -0.00004 -0.00051 0.00007 -0.00044 1.92884 A6 2.12045 0.00001 0.00011 -0.00007 0.00004 2.12049 A7 1.57356 0.00000 -0.00023 0.00013 -0.00008 1.57348 A8 1.91695 0.00000 -0.00007 0.00004 -0.00003 1.91692 A9 1.92961 -0.00004 -0.00042 -0.00013 -0.00056 1.92905 A10 1.91805 -0.00003 -0.00038 0.00021 -0.00017 1.91788 A11 1.92813 0.00004 0.00072 -0.00022 0.00050 1.92862 A12 2.12019 0.00002 0.00024 0.00000 0.00024 2.12044 A13 1.56821 -0.00002 0.00012 -0.00009 0.00005 1.56826 A14 1.56778 0.00001 0.00026 -0.00011 0.00016 1.56794 D1 0.00696 -0.00002 -0.00039 -0.00016 -0.00055 0.00641 D2 -1.93488 0.00003 0.00017 -0.00002 0.00015 -1.93473 D3 1.96254 -0.00005 -0.00086 0.00001 -0.00085 1.96168 D4 -0.00696 0.00002 0.00040 0.00016 0.00055 -0.00641 D5 1.93596 -0.00002 0.00017 -0.00017 0.00000 1.93596 D6 -1.96018 -0.00009 -0.00056 -0.00031 -0.00087 -1.96104 D7 -0.00696 0.00002 0.00039 0.00016 0.00055 -0.00641 D8 1.93508 -0.00001 -0.00011 0.00045 0.00034 1.93541 D9 -1.96173 -0.00002 -0.00023 0.00037 0.00014 -1.96159 D10 0.00696 -0.00002 -0.00039 -0.00016 -0.00055 0.00641 D11 -1.93406 -0.00001 -0.00017 -0.00029 -0.00046 -1.93452 D12 1.96309 -0.00005 -0.00083 -0.00028 -0.00111 1.96198 Item Value Threshold Converged? Maximum Force 0.000108 0.000015 NO RMS Force 0.000040 0.000010 NO Maximum Displacement 0.002730 0.000060 NO RMS Displacement 0.000887 0.000040 NO Predicted change in Energy=-3.043978D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.608984 -0.676625 0.573844 2 13 0 -4.371084 0.106994 -2.037092 3 17 0 -4.836403 -0.799209 0.023427 4 17 0 -2.145401 0.243238 -1.481432 5 17 0 -1.795976 -2.602707 0.690053 6 17 0 -4.646018 -1.338160 -3.527180 7 35 0 -2.280311 0.853548 2.224480 8 35 0 -5.276073 2.186142 -2.216813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245926 0.000000 3 Cl 2.297690 2.298579 0.000000 4 Cl 2.298960 2.298038 3.254656 0.000000 5 Cl 2.093867 4.627199 3.597387 3.596783 0.000000 6 Cl 4.626611 2.093901 3.596321 3.597080 5.244699 7 Br 2.274655 4.805171 3.756308 3.758253 3.812446 8 Br 4.805888 2.274678 3.758231 3.757228 6.594999 6 7 8 6 Cl 0.000000 7 Br 6.594069 0.000000 8 Br 3.812444 5.520460 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 -1.623109 0.460865 0.000061 2 13 0 1.622817 0.460935 0.000040 3 17 0 -0.000764 0.453241 1.627120 4 17 0 0.000496 0.453833 -1.627536 5 17 0 -2.622965 2.300584 -0.001554 6 17 0 2.621732 2.301202 0.001982 7 35 0 -2.759811 -1.509405 0.000612 8 35 0 2.760649 -1.508709 -0.000655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5379034 0.2513290 0.1958876 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 825.8126087826 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= 5.49D-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 0.000039 -0.000052 0.000099 Ang= 0.01 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) = -2352.41627831 A.U. after 6 cycles NFock= 6 Conv=0.49D-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 0.000063632 0.000039970 -0.000045958 2 13 0.000000110 -0.000014320 -0.000001844 3 17 -0.000069725 -0.000014568 -0.000018728 4 17 0.000003856 -0.000022735 0.000054131 5 17 -0.000015216 -0.000002565 -0.000003042 6 17 0.000007347 0.000005525 -0.000000082 7 35 0.000016096 0.000011077 0.000005178 8 35 -0.000006100 -0.000002385 0.000010345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069725 RMS 0.000027191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061212 RMS 0.000020776 Search for a local minimum. Step number 29 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -3.17D-07 DEPred=-3.04D-08 R= 1.04D+01 Trust test= 1.04D+01 RLast= 2.80D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00605 0.04013 0.04941 0.05832 0.06591 Eigenvalues --- 0.09055 0.09805 0.12202 0.16978 0.17272 Eigenvalues --- 0.18628 0.18957 0.19817 0.21022 0.21697 Eigenvalues --- 0.22475 1.39329 16.05153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.56291388D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41996 -0.28227 -0.21229 0.20399 -0.12939 Iteration 1 RMS(Cart)= 0.00053035 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34201 0.00006 -0.00004 0.00004 -0.00001 4.34200 R2 4.34440 -0.00006 -0.00006 0.00003 -0.00003 4.34437 R3 3.95684 0.00000 0.00001 0.00001 0.00002 3.95685 R4 4.29847 0.00001 0.00002 0.00006 0.00008 4.29856 R5 4.34368 -0.00001 0.00002 -0.00001 0.00001 4.34370 R6 4.34266 0.00001 -0.00005 0.00002 -0.00003 4.34263 R7 3.95690 0.00000 -0.00002 -0.00001 -0.00003 3.95687 R8 4.29852 0.00000 -0.00003 0.00003 0.00000 4.29852 A1 1.57346 0.00002 0.00014 -0.00001 0.00013 1.57359 A2 1.91838 -0.00003 -0.00020 -0.00015 -0.00035 1.91803 A3 1.92815 0.00003 0.00054 0.00005 0.00059 1.92875 A4 1.91705 0.00000 -0.00025 0.00009 -0.00016 1.91689 A5 1.92884 -0.00002 -0.00031 0.00002 -0.00029 1.92855 A6 2.12049 0.00001 0.00009 0.00000 0.00009 2.12057 A7 1.57348 0.00002 0.00012 0.00000 0.00012 1.57360 A8 1.91692 0.00001 -0.00001 0.00009 0.00007 1.91699 A9 1.92905 -0.00002 -0.00032 -0.00007 -0.00039 1.92866 A10 1.91788 -0.00001 -0.00020 0.00002 -0.00019 1.91770 A11 1.92862 0.00001 0.00024 -0.00004 0.00021 1.92883 A12 2.12044 0.00001 0.00016 0.00000 0.00016 2.12059 A13 1.56826 -0.00003 -0.00014 0.00001 -0.00013 1.56813 A14 1.56794 0.00000 -0.00012 0.00000 -0.00012 1.56783 D1 0.00641 0.00000 -0.00011 -0.00001 -0.00012 0.00628 D2 -1.93473 -0.00001 0.00013 -0.00008 0.00005 -1.93468 D3 1.96168 -0.00001 -0.00031 0.00001 -0.00029 1.96139 D4 -0.00641 0.00000 0.00011 0.00001 0.00012 -0.00628 D5 1.93596 -0.00002 -0.00008 -0.00015 -0.00023 1.93573 D6 -1.96104 -0.00003 -0.00048 -0.00005 -0.00052 -1.96157 D7 -0.00641 0.00000 0.00011 0.00001 0.00012 -0.00628 D8 1.93541 0.00000 -0.00006 0.00004 -0.00002 1.93540 D9 -1.96159 -0.00001 -0.00015 0.00006 -0.00009 -1.96168 D10 0.00641 0.00000 -0.00011 -0.00001 -0.00012 0.00628 D11 -1.93452 -0.00002 -0.00012 -0.00011 -0.00022 -1.93474 D12 1.96198 -0.00002 -0.00038 -0.00009 -0.00046 1.96152 Item Value Threshold Converged? Maximum Force 0.000061 0.000015 NO RMS Force 0.000021 0.000010 NO Maximum Displacement 0.001425 0.000060 NO RMS Displacement 0.000530 0.000040 NO Predicted change in Energy=-4.273406D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.609292 -0.676485 0.573931 2 13 0 -4.370924 0.106932 -2.037117 3 17 0 -4.836637 -0.799341 0.023291 4 17 0 -2.145292 0.243177 -1.481323 5 17 0 -1.796691 -2.602760 0.689955 6 17 0 -4.645349 -1.338116 -3.527382 7 35 0 -2.279557 0.853943 2.224181 8 35 0 -5.276509 2.185871 -2.216248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245714 0.000000 3 Cl 2.297687 2.298587 0.000000 4 Cl 2.298944 2.298022 3.254849 0.000000 5 Cl 2.093876 4.626665 3.596948 3.596572 0.000000 6 Cl 4.626451 2.093887 3.596408 3.596822 5.244055 7 Br 2.274700 4.805257 3.757116 3.757901 3.812584 8 Br 4.805437 2.274678 3.757727 3.757485 6.594402 6 7 8 6 Cl 0.000000 7 Br 6.594131 0.000000 8 Br 3.812600 5.520250 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 -1.622887 0.460855 0.000537 2 13 0 1.622827 0.460859 -0.000301 3 17 0 -0.000247 0.453460 1.627297 4 17 0 0.000202 0.453814 -1.627552 5 17 0 -2.622216 2.300870 -0.000703 6 17 0 2.621839 2.301060 0.000893 7 35 0 -2.760011 -1.509223 0.000185 8 35 0 2.760239 -1.509027 -0.000240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378568 0.2513547 0.1959004 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 825.8285612805 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= 5.49D-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 0.000015 -0.000024 0.000058 Ang= 0.01 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) = -2352.41627837 A.U. after 6 cycles NFock= 6 Conv=0.39D-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 0.000079739 0.000033135 -0.000043724 2 13 -0.000002969 -0.000012241 -0.000001687 3 17 -0.000054436 -0.000004900 -0.000008540 4 17 -0.000011481 -0.000015563 0.000050471 5 17 -0.000011490 -0.000003534 0.000006481 6 17 0.000002288 0.000005298 -0.000003856 7 35 -0.000000586 -0.000002340 -0.000001194 8 35 -0.000001066 0.000000144 0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079739 RMS 0.000025624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052697 RMS 0.000014953 Search for a local minimum. Step number 30 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -5.61D-08 DEPred=-4.27D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.29D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00602 0.03882 0.04557 0.05710 0.06109 Eigenvalues --- 0.08893 0.09919 0.12235 0.15607 0.17150 Eigenvalues --- 0.18399 0.18645 0.19186 0.20852 0.22051 Eigenvalues --- 0.22923 1.39383 15.98597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.24984 -0.28880 0.01674 0.02799 -0.00577 Iteration 1 RMS(Cart)= 0.00015996 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34200 0.00005 0.00000 0.00002 0.00001 4.34201 R2 4.34437 -0.00005 -0.00001 0.00001 0.00000 4.34438 R3 3.95685 0.00000 0.00000 0.00000 0.00000 3.95685 R4 4.29856 0.00000 0.00003 -0.00007 -0.00004 4.29852 R5 4.34370 0.00000 0.00000 0.00000 0.00000 4.34370 R6 4.34263 0.00001 -0.00001 0.00002 0.00001 4.34264 R7 3.95687 0.00000 -0.00001 0.00000 -0.00001 3.95686 R8 4.29852 0.00000 0.00000 0.00001 0.00001 4.29853 A1 1.57359 0.00000 0.00004 -0.00002 0.00002 1.57362 A2 1.91803 -0.00002 -0.00007 -0.00009 -0.00016 1.91786 A3 1.92875 0.00000 0.00007 0.00002 0.00010 1.92884 A4 1.91689 0.00002 -0.00001 0.00009 0.00008 1.91697 A5 1.92855 0.00000 -0.00005 0.00000 -0.00005 1.92851 A6 2.12057 0.00000 0.00002 -0.00001 0.00001 2.12058 A7 1.57360 0.00000 0.00004 -0.00002 0.00003 1.57363 A8 1.91699 0.00001 0.00002 0.00007 0.00009 1.91708 A9 1.92866 -0.00001 -0.00007 -0.00004 -0.00011 1.92855 A10 1.91770 0.00000 -0.00003 -0.00001 -0.00005 1.91765 A11 1.92883 0.00000 0.00002 0.00000 0.00002 1.92885 A12 2.12059 0.00000 0.00003 -0.00001 0.00002 2.12061 A13 1.56813 -0.00001 -0.00004 0.00002 -0.00003 1.56810 A14 1.56783 0.00001 -0.00004 0.00002 -0.00003 1.56780 D1 0.00628 0.00000 -0.00002 0.00001 -0.00001 0.00628 D2 -1.93468 -0.00002 -0.00002 -0.00006 -0.00008 -1.93476 D3 1.96139 0.00000 -0.00005 0.00001 -0.00003 1.96136 D4 -0.00628 0.00000 0.00002 -0.00001 0.00001 -0.00628 D5 1.93573 -0.00002 -0.00004 -0.00011 -0.00015 1.93558 D6 -1.96157 0.00000 -0.00006 -0.00003 -0.00010 -1.96167 D7 -0.00628 0.00000 0.00002 -0.00001 0.00001 -0.00628 D8 1.93540 0.00000 0.00001 -0.00002 -0.00002 1.93538 D9 -1.96168 0.00000 -0.00001 0.00000 -0.00001 -1.96169 D10 0.00628 0.00000 -0.00002 0.00001 -0.00001 0.00627 D11 -1.93474 -0.00001 -0.00005 -0.00006 -0.00011 -1.93485 D12 1.96152 0.00000 -0.00008 -0.00003 -0.00011 1.96141 Item Value Threshold Converged? Maximum Force 0.000053 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.000500 0.000060 NO RMS Displacement 0.000160 0.000040 NO Predicted change in Energy=-5.872923D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.609285 -0.676429 0.573921 2 13 0 -4.370902 0.106888 -2.037121 3 17 0 -4.836635 -0.799374 0.023288 4 17 0 -2.145267 0.243208 -1.481342 5 17 0 -1.796956 -2.602812 0.690037 6 17 0 -4.645172 -1.338062 -3.527501 7 35 0 -2.279383 0.854026 2.224080 8 35 0 -5.276651 2.185776 -2.216073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245677 0.000000 3 Cl 2.297694 2.298587 0.000000 4 Cl 2.298945 2.298027 3.254896 0.000000 5 Cl 2.093875 4.626561 3.596747 3.596670 0.000000 6 Cl 4.626474 2.093881 3.596519 3.596764 5.244002 7 Br 2.274677 4.805258 3.757227 3.757824 3.812578 8 Br 4.805323 2.274683 3.757589 3.757521 6.594265 6 7 8 6 Cl 0.000000 7 Br 6.594157 0.000000 8 Br 3.812617 5.520157 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 -1.622848 0.460852 0.000549 2 13 0 1.622829 0.460864 -0.000360 3 17 0 -0.000187 0.453508 1.627298 4 17 0 0.000185 0.453783 -1.627598 5 17 0 -2.622082 2.300918 -0.000379 6 17 0 2.621920 2.301015 0.000576 7 35 0 -2.760035 -1.509164 0.000058 8 35 0 2.760122 -1.509097 -0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378519 0.2513607 0.1959042 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 825.8302967406 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= 5.49D-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 0.000005 -0.000002 0.000014 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) = -2352.41627838 A.U. after 5 cycles NFock= 5 Conv=0.43D-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 0.000077169 0.000027020 -0.000046767 2 13 -0.000004485 -0.000008385 0.000000224 3 17 -0.000052256 -0.000002615 -0.000010928 4 17 -0.000013165 -0.000017579 0.000052466 5 17 -0.000007032 -0.000003357 0.000005840 6 17 0.000000929 0.000003650 -0.000003550 7 35 -0.000001150 0.000001007 0.000002697 8 35 -0.000000010 0.000000259 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077169 RMS 0.000025155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053623 RMS 0.000014252 Search for a local minimum. Step number 31 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.01D-08 DEPred=-5.87D-09 R= 1.71D+00 Trust test= 1.71D+00 RLast= 3.68D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00594 0.03699 0.04045 0.05572 0.06223 Eigenvalues --- 0.08360 0.10094 0.11499 0.12348 0.16298 Eigenvalues --- 0.17176 0.18583 0.18790 0.19246 0.21010 Eigenvalues --- 0.22193 1.39264 15.55151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.68570 -1.63859 -0.22054 0.22166 -0.04823 Iteration 1 RMS(Cart)= 0.00022006 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34201 0.00005 0.00005 -0.00002 0.00003 4.34204 R2 4.34438 -0.00005 0.00002 -0.00002 0.00000 4.34438 R3 3.95685 0.00000 -0.00001 0.00001 0.00000 3.95685 R4 4.29852 0.00000 -0.00003 0.00007 0.00003 4.29855 R5 4.34370 0.00000 0.00005 -0.00005 0.00000 4.34370 R6 4.34264 0.00001 -0.00004 0.00003 -0.00001 4.34263 R7 3.95686 0.00000 -0.00002 0.00000 -0.00001 3.95685 R8 4.29853 0.00000 0.00003 -0.00002 0.00001 4.29853 A1 1.57362 0.00000 0.00002 -0.00002 -0.00001 1.57361 A2 1.91786 -0.00001 -0.00021 -0.00002 -0.00023 1.91763 A3 1.92884 0.00000 0.00000 0.00002 0.00003 1.92887 A4 1.91697 0.00002 0.00020 0.00004 0.00024 1.91720 A5 1.92851 0.00000 -0.00001 0.00000 -0.00001 1.92850 A6 2.12058 0.00000 0.00001 -0.00002 -0.00001 2.12057 A7 1.57363 0.00000 0.00003 -0.00003 0.00000 1.57363 A8 1.91708 0.00001 0.00015 0.00004 0.00018 1.91727 A9 1.92855 0.00000 -0.00011 0.00002 -0.00010 1.92846 A10 1.91765 0.00000 -0.00003 -0.00001 -0.00004 1.91761 A11 1.92885 0.00000 -0.00001 0.00001 0.00000 1.92885 A12 2.12061 0.00000 -0.00001 -0.00002 -0.00003 2.12058 A13 1.56810 -0.00001 -0.00004 0.00004 0.00000 1.56810 A14 1.56780 0.00001 -0.00001 0.00002 0.00001 1.56781 D1 0.00628 0.00000 -0.00005 0.00004 0.00000 0.00627 D2 -1.93476 -0.00001 -0.00024 0.00002 -0.00022 -1.93498 D3 1.96136 0.00000 -0.00005 0.00004 -0.00001 1.96134 D4 -0.00628 0.00000 0.00005 -0.00004 0.00000 -0.00627 D5 1.93558 -0.00001 -0.00014 -0.00007 -0.00022 1.93537 D6 -1.96167 0.00000 0.00004 -0.00006 -0.00002 -1.96169 D7 -0.00628 0.00000 0.00005 -0.00004 0.00000 -0.00627 D8 1.93538 0.00000 0.00005 -0.00007 -0.00001 1.93536 D9 -1.96169 0.00000 0.00007 -0.00005 0.00002 -1.96167 D10 0.00627 0.00000 -0.00005 0.00004 0.00000 0.00627 D11 -1.93485 -0.00001 -0.00022 0.00002 -0.00020 -1.93505 D12 1.96141 0.00000 -0.00016 0.00005 -0.00011 1.96130 Item Value Threshold Converged? Maximum Force 0.000054 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.000605 0.000060 NO RMS Displacement 0.000220 0.000040 NO Predicted change in Energy=-6.602528D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.609170 -0.676373 0.573871 2 13 0 -4.370916 0.106817 -2.037133 3 17 0 -4.836543 -0.799441 0.023304 4 17 0 -2.145273 0.243250 -1.481426 5 17 0 -1.797276 -2.602922 0.690296 6 17 0 -4.645026 -1.337913 -3.527748 7 35 0 -2.279229 0.854143 2.223992 8 35 0 -5.276819 2.185661 -2.215869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245686 0.000000 3 Cl 2.297707 2.298590 0.000000 4 Cl 2.298946 2.298023 3.254896 0.000000 5 Cl 2.093876 4.626573 3.596466 3.596967 0.000000 6 Cl 4.626621 2.093875 3.596749 3.596704 5.244218 7 Br 2.274695 4.805292 3.757289 3.757825 3.812584 8 Br 4.805230 2.274687 3.757469 3.757519 6.594205 6 7 8 6 Cl 0.000000 7 Br 6.594286 0.000000 8 Br 3.812579 5.520040 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 -1.622833 0.460897 0.000428 2 13 0 1.622853 0.460884 -0.000376 3 17 0 -0.000212 0.453600 1.627237 4 17 0 0.000260 0.453764 -1.627660 5 17 0 -2.622057 2.300970 0.000055 6 17 0 2.622161 2.300910 0.000212 7 35 0 -2.760061 -1.509116 -0.000091 8 35 0 2.759979 -1.509178 0.000147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378499 0.2513620 0.1959047 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 825.8261036439 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= 5.49D-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 0.000007 0.000003 0.000017 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) = -2352.41627839 A.U. after 5 cycles NFock= 5 Conv=0.68D-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 0.000069318 0.000026769 -0.000039667 2 13 -0.000008275 -0.000002942 0.000003259 3 17 -0.000053624 -0.000000789 -0.000018151 4 17 -0.000007276 -0.000022762 0.000057441 5 17 0.000000357 0.000000107 0.000001215 6 17 -0.000000365 0.000000194 -0.000000747 7 35 -0.000000408 -0.000001497 -0.000002188 8 35 0.000000274 0.000000920 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069318 RMS 0.000024385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058517 RMS 0.000014257 Search for a local minimum. Step number 32 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -9.10D-09 DEPred=-6.60D-09 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.53D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00587 0.03706 0.04136 0.05279 0.06303 Eigenvalues --- 0.08017 0.08563 0.10321 0.12318 0.15294 Eigenvalues --- 0.17162 0.18391 0.18694 0.19232 0.21095 Eigenvalues --- 0.22211 1.39300 15.27749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.06570 0.08626 -0.25177 0.12296 -0.02315 Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34204 0.00006 0.00001 -0.00001 0.00000 4.34204 R2 4.34438 -0.00006 0.00000 -0.00001 -0.00001 4.34437 R3 3.95685 0.00000 0.00000 0.00000 0.00000 3.95685 R4 4.29855 0.00000 -0.00002 0.00000 -0.00002 4.29853 R5 4.34370 -0.00001 0.00000 -0.00002 -0.00002 4.34369 R6 4.34263 0.00001 0.00000 0.00001 0.00001 4.34264 R7 3.95685 0.00000 0.00000 0.00000 0.00000 3.95685 R8 4.29853 0.00000 0.00000 0.00001 0.00001 4.29854 A1 1.57361 0.00000 -0.00001 0.00000 -0.00001 1.57360 A2 1.91763 0.00000 -0.00001 0.00000 -0.00001 1.91762 A3 1.92887 0.00000 -0.00001 0.00000 -0.00001 1.92886 A4 1.91720 0.00000 0.00003 0.00001 0.00004 1.91724 A5 1.92850 0.00000 0.00001 -0.00001 0.00000 1.92850 A6 2.12057 0.00000 -0.00001 0.00000 -0.00001 2.12057 A7 1.57363 0.00000 -0.00001 0.00000 -0.00001 1.57362 A8 1.91727 0.00000 0.00002 0.00001 0.00003 1.91729 A9 1.92846 0.00000 0.00000 0.00001 0.00001 1.92847 A10 1.91761 0.00000 0.00000 -0.00001 0.00000 1.91761 A11 1.92885 0.00000 -0.00001 0.00000 -0.00001 1.92885 A12 2.12058 0.00000 -0.00001 -0.00001 -0.00002 2.12056 A13 1.56810 -0.00001 0.00001 0.00000 0.00001 1.56811 A14 1.56781 0.00001 0.00001 0.00000 0.00001 1.56782 D1 0.00627 0.00000 0.00000 0.00001 0.00001 0.00628 D2 -1.93498 0.00000 -0.00003 0.00000 -0.00003 -1.93500 D3 1.96134 0.00000 0.00000 0.00000 0.00000 1.96135 D4 -0.00627 0.00000 0.00000 -0.00001 -0.00001 -0.00628 D5 1.93537 0.00000 -0.00001 -0.00001 -0.00002 1.93535 D6 -1.96169 0.00000 0.00002 -0.00001 0.00000 -1.96169 D7 -0.00627 0.00000 0.00000 -0.00001 -0.00001 -0.00629 D8 1.93536 0.00000 0.00001 -0.00002 -0.00001 1.93535 D9 -1.96167 0.00000 0.00001 -0.00001 0.00000 -1.96167 D10 0.00627 0.00000 0.00000 0.00001 0.00001 0.00628 D11 -1.93505 0.00000 -0.00002 0.00001 -0.00001 -1.93506 D12 1.96130 0.00000 0.00000 0.00002 0.00002 1.96132 Item Value Threshold Converged? Maximum Force 0.000059 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.000074 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-4.693715D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.609147 -0.676375 0.573868 2 13 0 -4.370931 0.106812 -2.037131 3 17 0 -4.836521 -0.799438 0.023309 4 17 0 -2.145286 0.243266 -1.481424 5 17 0 -1.797290 -2.602937 0.690336 6 17 0 -4.645022 -1.337894 -3.527773 7 35 0 -2.279215 0.854131 2.223987 8 35 0 -5.276838 2.185657 -2.215884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245702 0.000000 3 Cl 2.297707 2.298582 0.000000 4 Cl 2.298941 2.298026 3.254873 0.000000 5 Cl 2.093876 4.626601 3.596451 3.597014 0.000000 6 Cl 4.626646 2.093876 3.596775 3.596706 5.244268 7 Br 2.274685 4.805298 3.757272 3.757813 3.812566 8 Br 4.805260 2.274691 3.757480 3.757517 6.594240 6 7 8 6 Cl 0.000000 7 Br 6.594297 0.000000 8 Br 3.812566 5.520068 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 -1.622848 0.460893 0.000405 2 13 0 1.622855 0.460890 -0.000361 3 17 0 -0.000231 0.453602 1.627219 4 17 0 0.000267 0.453740 -1.627654 5 17 0 -2.622097 2.300953 0.000081 6 17 0 2.622171 2.300913 0.000185 7 35 0 -2.760062 -1.509116 -0.000098 8 35 0 2.760006 -1.509161 0.000164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378554 0.2513595 0.1959035 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 825.8253510065 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= 5.49D-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 0.000001 -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) = -2352.41627839 A.U. after 4 cycles NFock= 4 Conv=0.41D-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 0.000068237 0.000025568 -0.000040640 2 13 -0.000008018 -0.000001431 0.000002601 3 17 -0.000055858 -0.000001575 -0.000018169 4 17 -0.000005588 -0.000023325 0.000056978 5 17 0.000000871 0.000000399 0.000000196 6 17 -0.000000410 -0.000000145 0.000000040 7 35 0.000000284 0.000000461 -0.000000323 8 35 0.000000482 0.000000048 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068237 RMS 0.000024419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058569 RMS 0.000014375 Search for a local minimum. Step number 33 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -8.34D-10 DEPred=-4.69D-10 R= 1.78D+00 Trust test= 1.78D+00 RLast= 8.09D-05 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00586 0.03767 0.04020 0.04926 0.06299 Eigenvalues --- 0.07441 0.08484 0.11286 0.12287 0.13222 Eigenvalues --- 0.17139 0.18145 0.18691 0.19377 0.20291 Eigenvalues --- 0.22082 1.38233 8.69991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.65338 -1.57951 -0.32914 0.30872 -0.05346 Iteration 1 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34204 0.00006 0.00000 0.00001 0.00001 4.34204 R2 4.34437 -0.00006 -0.00002 -0.00001 -0.00002 4.34435 R3 3.95685 0.00000 0.00000 0.00000 0.00000 3.95685 R4 4.29853 0.00000 -0.00001 0.00000 -0.00001 4.29852 R5 4.34369 -0.00001 -0.00002 0.00000 -0.00002 4.34367 R6 4.34264 0.00001 0.00000 0.00001 0.00001 4.34265 R7 3.95685 0.00000 0.00000 0.00000 0.00000 3.95685 R8 4.29854 0.00000 0.00001 -0.00001 0.00001 4.29855 A1 1.57360 0.00000 -0.00002 0.00000 -0.00002 1.57358 A2 1.91762 0.00000 -0.00001 0.00000 -0.00001 1.91761 A3 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A4 1.91724 0.00000 0.00005 0.00001 0.00006 1.91731 A5 1.92850 0.00000 0.00000 -0.00001 -0.00002 1.92848 A6 2.12057 0.00000 -0.00001 0.00000 -0.00002 2.12055 A7 1.57362 0.00000 -0.00002 0.00000 -0.00002 1.57360 A8 1.91729 0.00000 0.00004 0.00000 0.00004 1.91733 A9 1.92847 0.00000 0.00002 0.00001 0.00002 1.92849 A10 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A11 1.92885 0.00000 0.00000 -0.00001 -0.00001 1.92883 A12 2.12056 0.00000 -0.00002 0.00000 -0.00003 2.12053 A13 1.56811 -0.00001 0.00002 0.00000 0.00002 1.56813 A14 1.56782 0.00001 0.00002 0.00000 0.00002 1.56783 D1 0.00628 0.00000 0.00001 0.00001 0.00002 0.00630 D2 -1.93500 0.00000 -0.00004 -0.00001 -0.00004 -1.93504 D3 1.96135 0.00000 0.00000 -0.00001 -0.00001 1.96134 D4 -0.00628 0.00000 -0.00001 -0.00001 -0.00002 -0.00630 D5 1.93535 0.00000 -0.00003 0.00000 -0.00003 1.93532 D6 -1.96169 0.00000 0.00000 -0.00001 -0.00001 -1.96170 D7 -0.00629 0.00000 -0.00001 -0.00001 -0.00002 -0.00630 D8 1.93535 0.00000 -0.00002 0.00000 -0.00002 1.93533 D9 -1.96167 0.00000 0.00000 0.00000 0.00000 -1.96167 D10 0.00628 0.00000 0.00001 0.00001 0.00002 0.00630 D11 -1.93506 0.00000 -0.00002 0.00000 -0.00001 -1.93508 D12 1.96132 0.00000 0.00002 0.00001 0.00004 1.96135 Item Value Threshold Converged? Maximum Force 0.000059 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.000118 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-8.773380D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.609120 -0.676385 0.573866 2 13 0 -4.370957 0.106805 -2.037126 3 17 0 -4.836500 -0.799445 0.023313 4 17 0 -2.145311 0.243294 -1.481407 5 17 0 -1.797305 -2.602960 0.690398 6 17 0 -4.645014 -1.337860 -3.527815 7 35 0 -2.279180 0.854122 2.223974 8 35 0 -5.276862 2.185652 -2.215914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245726 0.000000 3 Cl 2.297710 2.298571 0.000000 4 Cl 2.298929 2.298033 3.254841 0.000000 5 Cl 2.093876 4.626651 3.596439 3.597083 0.000000 6 Cl 4.626684 2.093877 3.596814 3.596714 5.244354 7 Br 2.274679 4.805308 3.757269 3.757776 3.812542 8 Br 4.805307 2.274694 3.757507 3.757508 6.594298 6 7 8 6 Cl 0.000000 7 Br 6.594318 0.000000 8 Br 3.812539 5.520115 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 -1.622868 0.460894 0.000384 2 13 0 1.622857 0.460898 -0.000338 3 17 0 -0.000253 0.453625 1.627203 4 17 0 0.000267 0.453683 -1.627638 5 17 0 -2.622162 2.300929 0.000107 6 17 0 2.622191 2.300912 0.000123 7 35 0 -2.760066 -1.509118 -0.000109 8 35 0 2.760049 -1.509134 0.000191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378637 0.2513552 0.1959015 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 825.8237435956 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= 5.49D-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 0.000005 0.000001 -0.000003 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) = -2352.41627839 A.U. after 4 cycles NFock= 4 Conv=0.60D-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 0.000067151 0.000025486 -0.000040252 2 13 -0.000007149 0.000000317 0.000001534 3 17 -0.000058382 -0.000002506 -0.000018111 4 17 -0.000003417 -0.000024370 0.000055461 5 17 0.000001258 0.000000776 -0.000001351 6 17 -0.000000386 -0.000000791 0.000001333 7 35 0.000000524 0.000001720 0.000001159 8 35 0.000000401 -0.000000632 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067151 RMS 0.000024383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057973 RMS 0.000014478 Search for a local minimum. Step number 34 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.49D-09 DEPred=-8.77D-10 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.27D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00592 0.03719 0.03982 0.04740 0.06083 Eigenvalues --- 0.07272 0.08283 0.10839 0.11535 0.12465 Eigenvalues --- 0.17104 0.18025 0.18630 0.19860 0.20515 Eigenvalues --- 0.22073 1.36466 5.03154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 4.08519 -5.39697 2.14539 0.33809 -0.17170 Iteration 1 RMS(Cart)= 0.00006083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34204 0.00006 0.00002 0.00002 0.00004 4.34208 R2 4.34435 -0.00006 -0.00005 -0.00001 -0.00006 4.34429 R3 3.95685 0.00000 0.00000 0.00000 0.00000 3.95685 R4 4.29852 0.00000 0.00000 0.00000 -0.00001 4.29851 R5 4.34367 -0.00001 -0.00003 0.00000 -0.00003 4.34364 R6 4.34265 0.00001 0.00003 -0.00001 0.00002 4.34267 R7 3.95685 0.00000 0.00000 0.00000 0.00000 3.95686 R8 4.29855 0.00000 0.00000 0.00001 0.00001 4.29856 A1 1.57358 0.00000 -0.00002 0.00000 -0.00001 1.57357 A2 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A3 1.92886 0.00000 0.00003 -0.00001 0.00002 1.92888 A4 1.91731 0.00000 0.00008 0.00001 0.00008 1.91739 A5 1.92848 0.00000 -0.00006 0.00000 -0.00006 1.92842 A6 2.12055 0.00000 -0.00003 0.00000 -0.00002 2.12052 A7 1.57360 0.00000 -0.00002 0.00001 -0.00002 1.57358 A8 1.91733 0.00000 0.00004 -0.00001 0.00003 1.91736 A9 1.92849 0.00000 0.00005 0.00000 0.00005 1.92854 A10 1.91761 0.00000 0.00001 0.00001 0.00001 1.91762 A11 1.92883 0.00000 -0.00002 -0.00001 -0.00003 1.92880 A12 2.12053 0.00000 -0.00004 0.00000 -0.00004 2.12049 A13 1.56813 -0.00001 0.00002 -0.00001 0.00001 1.56814 A14 1.56783 0.00001 0.00002 0.00000 0.00002 1.56786 D1 0.00630 0.00000 0.00003 -0.00002 0.00001 0.00632 D2 -1.93504 0.00000 -0.00005 -0.00003 -0.00007 -1.93511 D3 1.96134 0.00000 -0.00003 -0.00002 -0.00006 1.96128 D4 -0.00630 0.00000 -0.00003 0.00002 -0.00001 -0.00632 D5 1.93532 0.00000 -0.00002 0.00002 -0.00001 1.93531 D6 -1.96170 0.00000 -0.00004 0.00003 -0.00002 -1.96172 D7 -0.00630 0.00000 -0.00003 0.00002 -0.00001 -0.00632 D8 1.93533 0.00000 -0.00003 0.00003 0.00000 1.93533 D9 -1.96167 0.00000 -0.00001 0.00002 0.00002 -1.96166 D10 0.00630 0.00000 0.00003 -0.00002 0.00001 0.00631 D11 -1.93508 0.00000 -0.00001 -0.00001 -0.00002 -1.93509 D12 1.96135 0.00000 0.00007 -0.00001 0.00006 1.96141 Item Value Threshold Converged? Maximum Force 0.000058 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.000182 0.000060 NO RMS Displacement 0.000061 0.000040 NO Predicted change in Energy=-4.943102D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.609104 -0.676416 0.573864 2 13 0 -4.370994 0.106796 -2.037111 3 17 0 -4.836500 -0.799496 0.023302 4 17 0 -2.145348 0.243328 -1.481358 5 17 0 -1.797294 -2.602985 0.690494 6 17 0 -4.645018 -1.337799 -3.527875 7 35 0 -2.279129 0.854137 2.223915 8 35 0 -5.276864 2.185658 -2.215944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245746 0.000000 3 Cl 2.297729 2.298557 0.000000 4 Cl 2.298899 2.298043 3.254809 0.000000 5 Cl 2.093874 4.626735 3.596456 3.597163 0.000000 6 Cl 4.626731 2.093878 3.596846 3.596741 5.244509 7 Br 2.274675 4.805285 3.757306 3.757663 3.812511 8 Br 4.805356 2.274698 3.757564 3.757480 6.594384 6 7 8 6 Cl 0.000000 7 Br 6.594324 0.000000 8 Br 3.812498 5.520119 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 -1.622895 0.460902 0.000383 2 13 0 1.622851 0.460916 -0.000308 3 17 0 -0.000262 0.453726 1.627210 4 17 0 0.000237 0.453575 -1.627598 5 17 0 -2.622289 2.300880 0.000099 6 17 0 2.622220 2.300912 0.000007 7 35 0 -2.760029 -1.509142 -0.000114 8 35 0 2.760090 -1.509093 0.000223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378724 0.2513517 0.1958999 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 825.8213650874 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= 5.49D-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 0.000013 -0.000001 -0.000007 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) = -2352.41627840 A.U. after 4 cycles NFock= 4 Conv=0.87D-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 0.000065540 0.000026670 -0.000038416 2 13 -0.000006105 0.000002796 -0.000000289 3 17 -0.000058918 -0.000003154 -0.000017075 4 17 -0.000001201 -0.000025976 0.000051028 5 17 0.000000953 0.000000619 -0.000003220 6 17 -0.000000027 -0.000001798 0.000002702 7 35 -0.000000258 0.000002408 0.000003528 8 35 0.000000016 -0.000001565 0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065540 RMS 0.000023828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056311 RMS 0.000014173 Search for a local minimum. Step number 35 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -4.20D-09 DEPred=-4.94D-10 R= 8.49D+00 Trust test= 8.49D+00 RLast= 1.98D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00588 0.03759 0.03941 0.04370 0.06012 Eigenvalues --- 0.06568 0.08257 0.09369 0.11220 0.12459 Eigenvalues --- 0.17042 0.17833 0.18376 0.19364 0.21904 Eigenvalues --- 0.22277 1.28715 2.51831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 3.76334 -5.10204 2.71996 -0.27179 -0.10946 Iteration 1 RMS(Cart)= 0.00010348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34208 0.00006 0.00009 0.00002 0.00011 4.34218 R2 4.34429 -0.00005 -0.00011 -0.00002 -0.00014 4.34415 R3 3.95685 0.00000 -0.00001 0.00000 -0.00001 3.95684 R4 4.29851 0.00000 0.00000 0.00000 0.00000 4.29852 R5 4.34364 -0.00001 -0.00004 -0.00001 -0.00005 4.34359 R6 4.34267 0.00001 0.00003 0.00003 0.00005 4.34272 R7 3.95686 0.00000 0.00000 0.00000 0.00000 3.95686 R8 4.29856 0.00000 0.00001 -0.00001 0.00000 4.29856 A1 1.57357 0.00000 -0.00001 0.00000 -0.00001 1.57356 A2 1.91761 0.00000 0.00000 -0.00001 -0.00001 1.91760 A3 1.92888 0.00000 0.00005 -0.00001 0.00004 1.92893 A4 1.91739 -0.00001 0.00013 0.00001 0.00013 1.91753 A5 1.92842 0.00000 -0.00014 0.00001 -0.00013 1.92829 A6 2.12052 0.00000 -0.00003 0.00000 -0.00003 2.12050 A7 1.57358 0.00000 -0.00001 0.00000 -0.00001 1.57357 A8 1.91736 -0.00001 0.00004 -0.00001 0.00003 1.91739 A9 1.92854 0.00000 0.00008 0.00001 0.00008 1.92862 A10 1.91762 0.00000 0.00003 0.00000 0.00003 1.91766 A11 1.92880 0.00000 -0.00006 0.00000 -0.00006 1.92874 A12 2.12049 0.00000 -0.00006 0.00001 -0.00005 2.12044 A13 1.56814 -0.00001 -0.00001 0.00000 -0.00001 1.56814 A14 1.56786 0.00001 0.00002 0.00000 0.00003 1.56788 D1 0.00632 0.00000 0.00000 0.00001 0.00001 0.00633 D2 -1.93511 0.00000 -0.00013 0.00000 -0.00013 -1.93524 D3 1.96128 0.00000 -0.00014 0.00002 -0.00012 1.96116 D4 -0.00632 0.00000 0.00000 -0.00001 -0.00001 -0.00633 D5 1.93531 0.00000 0.00002 -0.00002 0.00000 1.93531 D6 -1.96172 0.00000 -0.00003 0.00000 -0.00004 -1.96175 D7 -0.00632 0.00000 0.00000 -0.00001 -0.00001 -0.00633 D8 1.93533 0.00000 0.00003 -0.00001 0.00002 1.93535 D9 -1.96166 0.00000 0.00005 -0.00001 0.00005 -1.96161 D10 0.00631 0.00000 0.00000 0.00001 0.00001 0.00633 D11 -1.93509 0.00000 -0.00004 0.00002 -0.00002 -1.93511 D12 1.96141 0.00000 0.00007 0.00002 0.00008 1.96150 Item Value Threshold Converged? Maximum Force 0.000056 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.000273 0.000060 NO RMS Displacement 0.000103 0.000040 NO Predicted change in Energy=-2.976927D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.609086 -0.676466 0.573851 2 13 0 -4.371046 0.106782 -2.037081 3 17 0 -4.836529 -0.799614 0.023262 4 17 0 -2.145394 0.243384 -1.481257 5 17 0 -1.797277 -2.603022 0.690639 6 17 0 -4.645029 -1.337707 -3.527956 7 35 0 -2.279045 0.854193 2.223794 8 35 0 -5.276846 2.185673 -2.215964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245758 0.000000 3 Cl 2.297785 2.298530 0.000000 4 Cl 2.298827 2.298070 3.254786 0.000000 5 Cl 2.093869 4.626854 3.596487 3.597269 0.000000 6 Cl 4.626784 2.093878 3.596855 3.596805 5.244736 7 Br 2.274676 4.805220 3.757411 3.757440 3.812479 8 Br 4.805398 2.274700 3.757652 3.757429 6.594493 6 7 8 6 Cl 0.000000 7 Br 6.594310 0.000000 8 Br 3.812443 5.520063 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 -1.622925 0.460924 0.000387 2 13 0 1.622834 0.460944 -0.000275 3 17 0 -0.000241 0.453948 1.627245 4 17 0 0.000158 0.453378 -1.627541 5 17 0 -2.622477 2.300810 0.000070 6 17 0 2.622258 2.300910 -0.000206 7 35 0 -2.759941 -1.509190 -0.000109 8 35 0 2.760122 -1.509040 0.000277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378800 0.2513497 0.1958993 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 825.8179837039 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= 5.49D-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 0.000026 -0.000003 -0.000011 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) = -2352.41627840 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 0.000060823 0.000029303 -0.000032492 2 13 -0.000004677 0.000005565 -0.000002450 3 17 -0.000054911 -0.000002685 -0.000014557 4 17 0.000000528 -0.000028267 0.000041291 5 17 0.000000493 -0.000000085 -0.000005682 6 17 0.000001046 -0.000003037 0.000003959 7 35 -0.000002493 0.000001501 0.000006195 8 35 -0.000000809 -0.000002295 0.000003736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060823 RMS 0.000021925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050869 RMS 0.000013260 Search for a local minimum. Step number 36 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -8.16D-09 DEPred=-2.98D-09 R= 2.74D+00 Trust test= 2.74D+00 RLast= 3.63D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 Eigenvalues --- 0.00588 0.03737 0.03806 0.04133 0.06162 Eigenvalues --- 0.06279 0.08311 0.08678 0.11296 0.12496 Eigenvalues --- 0.16729 0.17382 0.18208 0.19082 0.22000 Eigenvalues --- 0.22756 1.11320 1.84965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 3.96694 -6.98759 3.45053 2.75816 -2.18805 Iteration 1 RMS(Cart)= 0.00008070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34218 0.00005 0.00017 0.00002 0.00019 4.34237 R2 4.34415 -0.00005 -0.00017 -0.00003 -0.00021 4.34395 R3 3.95684 0.00000 -0.00001 0.00000 -0.00001 3.95683 R4 4.29852 0.00001 0.00001 0.00001 0.00001 4.29853 R5 4.34359 -0.00001 -0.00006 -0.00003 -0.00008 4.34351 R6 4.34272 0.00001 0.00008 0.00002 0.00010 4.34282 R7 3.95686 0.00000 0.00000 0.00000 0.00000 3.95686 R8 4.29856 0.00000 0.00000 0.00000 -0.00001 4.29855 A1 1.57356 0.00001 0.00002 -0.00001 0.00001 1.57357 A2 1.91760 0.00000 -0.00006 0.00002 -0.00004 1.91756 A3 1.92893 0.00000 0.00004 -0.00002 0.00002 1.92894 A4 1.91753 -0.00001 0.00011 -0.00001 0.00010 1.91762 A5 1.92829 0.00001 -0.00011 0.00003 -0.00008 1.92821 A6 2.12050 0.00000 0.00000 -0.00001 0.00000 2.12049 A7 1.57357 0.00001 0.00001 -0.00001 0.00000 1.57357 A8 1.91739 -0.00001 -0.00003 -0.00001 -0.00004 1.91735 A9 1.92862 -0.00001 0.00005 0.00003 0.00008 1.92871 A10 1.91766 0.00000 0.00003 -0.00001 0.00002 1.91768 A11 1.92874 0.00000 -0.00006 0.00000 -0.00006 1.92869 A12 2.12044 0.00001 -0.00001 0.00000 -0.00001 2.12043 A13 1.56814 -0.00001 -0.00004 0.00001 -0.00003 1.56810 A14 1.56788 0.00000 0.00001 0.00001 0.00002 1.56790 D1 0.00633 0.00000 -0.00001 0.00000 -0.00001 0.00631 D2 -1.93524 0.00001 -0.00013 0.00001 -0.00012 -1.93536 D3 1.96116 0.00001 -0.00012 0.00003 -0.00009 1.96107 D4 -0.00633 0.00000 0.00001 0.00000 0.00001 -0.00631 D5 1.93531 0.00000 -0.00002 0.00001 -0.00001 1.93530 D6 -1.96175 0.00000 -0.00002 0.00002 0.00000 -1.96175 D7 -0.00633 0.00000 0.00001 0.00000 0.00001 -0.00631 D8 1.93535 0.00000 0.00005 -0.00001 0.00004 1.93539 D9 -1.96161 0.00000 0.00006 0.00000 0.00006 -1.96155 D10 0.00633 0.00000 -0.00001 0.00000 -0.00001 0.00631 D11 -1.93511 0.00000 0.00001 0.00001 0.00002 -1.93509 D12 1.96150 -0.00001 0.00004 0.00003 0.00007 1.96156 Item Value Threshold Converged? Maximum Force 0.000051 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000222 0.000060 NO RMS Displacement 0.000081 0.000040 NO Predicted change in Energy=-4.684404D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.609047 -0.676485 0.573812 2 13 0 -4.371088 0.106779 -2.037046 3 17 0 -4.836581 -0.799732 0.023195 4 17 0 -2.145399 0.243422 -1.481159 5 17 0 -1.797261 -2.603040 0.690709 6 17 0 -4.645057 -1.337673 -3.527960 7 35 0 -2.279022 0.854247 2.223700 8 35 0 -5.276796 2.185704 -2.215962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245746 0.000000 3 Cl 2.297885 2.298485 0.000000 4 Cl 2.298718 2.298123 3.254797 0.000000 5 Cl 2.093866 4.626916 3.596521 3.597299 0.000000 6 Cl 4.626774 2.093878 3.596771 3.596880 5.244832 7 Br 2.274684 4.805143 3.757523 3.757252 3.812478 8 Br 4.805398 2.274697 3.757717 3.757398 6.594541 6 7 8 6 Cl 0.000000 7 Br 6.594257 0.000000 8 Br 3.812429 5.519967 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 -1.622932 0.460938 0.000349 2 13 0 1.622814 0.460958 -0.000250 3 17 0 -0.000184 0.454168 1.627284 4 17 0 0.000061 0.453219 -1.627513 5 17 0 -2.622591 2.300764 0.000010 6 17 0 2.622241 2.300923 -0.000336 7 35 0 -2.759846 -1.509243 -0.000064 8 35 0 2.760120 -1.509012 0.000297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378774 0.2513527 0.1959010 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 825.8170089644 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= 5.49D-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 0.000024 -0.000005 -0.000009 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) = -2352.41627842 A.U. after 5 cycles NFock= 5 Conv=0.44D-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 0.000050769 0.000028707 -0.000023404 2 13 -0.000003241 0.000005062 -0.000003527 3 17 -0.000044563 -0.000000422 -0.000009727 4 17 -0.000000276 -0.000027618 0.000028739 5 17 0.000000412 -0.000000468 -0.000006726 6 17 0.000002614 -0.000002722 0.000003064 7 35 -0.000004330 -0.000000527 0.000007013 8 35 -0.000001386 -0.000002012 0.000004568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050769 RMS 0.000018064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040596 RMS 0.000011319 Search for a local minimum. Step number 37 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.38D-08 DEPred=-4.68D-09 R= 2.96D+00 Trust test= 2.96D+00 RLast= 4.00D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00586 0.03399 0.03791 0.04023 0.06257 Eigenvalues --- 0.06457 0.08251 0.08449 0.11404 0.12546 Eigenvalues --- 0.16023 0.17230 0.18184 0.19072 0.21971 Eigenvalues --- 0.23202 0.47144 1.54106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 5.34065 -8.64665 5.76981 0.02751 -1.49131 Iteration 1 RMS(Cart)= 0.00012781 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34237 0.00004 0.00043 0.00004 0.00047 4.34284 R2 4.34395 -0.00004 -0.00043 -0.00003 -0.00047 4.34348 R3 3.95683 0.00000 0.00001 -0.00001 0.00000 3.95683 R4 4.29853 0.00000 0.00002 0.00000 0.00002 4.29855 R5 4.34351 0.00000 -0.00022 0.00003 -0.00019 4.34332 R6 4.34282 0.00001 0.00026 -0.00001 0.00025 4.34307 R7 3.95686 0.00000 0.00000 0.00000 0.00000 3.95686 R8 4.29855 0.00000 -0.00002 0.00000 -0.00002 4.29853 A1 1.57357 0.00000 0.00003 0.00000 0.00003 1.57361 A2 1.91756 0.00000 -0.00014 0.00000 -0.00014 1.91742 A3 1.92894 -0.00001 -0.00009 0.00000 -0.00009 1.92885 A4 1.91762 -0.00001 0.00007 -0.00002 0.00005 1.91767 A5 1.92821 0.00002 0.00008 0.00001 0.00010 1.92831 A6 2.12049 0.00000 0.00004 0.00001 0.00004 2.12054 A7 1.57357 0.00000 0.00002 -0.00001 0.00002 1.57359 A8 1.91735 -0.00001 -0.00016 0.00005 -0.00011 1.91724 A9 1.92871 -0.00001 0.00010 -0.00002 0.00008 1.92879 A10 1.91768 -0.00001 -0.00001 -0.00005 -0.00006 1.91762 A11 1.92869 0.00001 -0.00005 0.00001 -0.00004 1.92864 A12 2.12043 0.00001 0.00008 0.00001 0.00009 2.12051 A13 1.56810 -0.00001 -0.00007 -0.00001 -0.00008 1.56802 A14 1.56790 0.00000 0.00001 0.00002 0.00003 1.56793 D1 0.00631 0.00000 -0.00006 -0.00003 -0.00009 0.00622 D2 -1.93536 0.00001 -0.00012 -0.00002 -0.00014 -1.93550 D3 1.96107 0.00001 0.00003 -0.00002 0.00001 1.96108 D4 -0.00631 0.00000 0.00006 0.00003 0.00009 -0.00622 D5 1.93530 0.00000 -0.00007 0.00003 -0.00004 1.93526 D6 -1.96175 0.00001 0.00012 0.00004 0.00016 -1.96159 D7 -0.00631 0.00000 0.00006 0.00003 0.00009 -0.00622 D8 1.93539 0.00000 0.00003 -0.00001 0.00002 1.93541 D9 -1.96155 0.00000 0.00009 0.00003 0.00012 -1.96143 D10 0.00631 0.00000 -0.00006 -0.00003 -0.00009 0.00622 D11 -1.93509 0.00000 0.00011 -0.00008 0.00003 -1.93506 D12 1.96156 -0.00001 0.00006 -0.00006 0.00000 1.96156 Item Value Threshold Converged? Maximum Force 0.000041 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000292 0.000060 NO RMS Displacement 0.000128 0.000040 NO Predicted change in Energy=-2.040530D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.608893 -0.676409 0.573694 2 13 0 -4.371162 0.106789 -2.036991 3 17 0 -4.836673 -0.799834 0.023083 4 17 0 -2.145337 0.243354 -1.481085 5 17 0 -1.797259 -2.603024 0.690661 6 17 0 -4.645088 -1.337731 -3.527851 7 35 0 -2.279147 0.854299 2.223677 8 35 0 -5.276693 2.185779 -2.215900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245716 0.000000 3 Cl 2.298133 2.298385 0.000000 4 Cl 2.298470 2.298255 3.254851 0.000000 5 Cl 2.093867 4.626894 3.596553 3.597153 0.000000 6 Cl 4.626673 2.093880 3.596549 3.596920 5.244705 7 Br 2.274696 4.805059 3.757621 3.757182 3.812536 8 Br 4.805322 2.274686 3.757732 3.757440 6.594482 6 7 8 6 Cl 0.000000 7 Br 6.594144 0.000000 8 Br 3.812514 5.519780 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 -1.622908 0.460933 0.000137 2 13 0 1.622808 0.460947 -0.000184 3 17 0 -0.000067 0.454333 1.627331 4 17 0 -0.000059 0.453247 -1.627520 5 17 0 -2.622573 2.300756 -0.000054 6 17 0 2.622133 2.300970 -0.000294 7 35 0 -2.759734 -1.509312 0.000047 8 35 0 2.760046 -1.509049 0.000231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378526 0.2513654 0.1959063 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 825.8203247337 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= 5.49D-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 0.000009 -0.000007 -0.000005 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) = -2352.41627845 A.U. after 5 cycles NFock= 5 Conv=0.84D-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 0.000020186 0.000016305 -0.000005802 2 13 -0.000000831 -0.000003186 -0.000001134 3 17 -0.000018405 0.000005660 -0.000000790 4 17 -0.000002726 -0.000016462 0.000006669 5 17 0.000002457 -0.000000092 -0.000005041 6 17 0.000003858 0.000001233 -0.000001314 7 35 -0.000003615 -0.000002791 0.000004452 8 35 -0.000000924 -0.000000668 0.000002960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020186 RMS 0.000007942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016631 RMS 0.000006128 Search for a local minimum. Step number 38 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -2.93D-08 DEPred=-2.04D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 8.44D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00585 0.03321 0.03836 0.03957 0.06262 Eigenvalues --- 0.06663 0.08152 0.08322 0.11552 0.12615 Eigenvalues --- 0.15207 0.17186 0.18170 0.18485 0.21880 Eigenvalues --- 0.22886 0.25617 1.51188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.49436 -5.23422 6.62235 -4.48350 1.60101 Iteration 1 RMS(Cart)= 0.00011006 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34284 0.00002 0.00024 0.00001 0.00026 4.34310 R2 4.34348 -0.00001 -0.00022 -0.00002 -0.00024 4.34324 R3 3.95683 0.00000 0.00000 0.00001 0.00001 3.95685 R4 4.29855 0.00000 0.00000 0.00000 0.00000 4.29855 R5 4.34332 0.00000 -0.00007 -0.00004 -0.00011 4.34321 R6 4.34307 0.00000 0.00012 0.00001 0.00013 4.34320 R7 3.95686 0.00000 0.00000 0.00000 0.00000 3.95686 R8 4.29853 0.00000 -0.00001 0.00000 -0.00001 4.29852 A1 1.57361 0.00000 0.00001 0.00000 0.00001 1.57362 A2 1.91742 0.00000 -0.00010 0.00004 -0.00006 1.91736 A3 1.92885 -0.00001 -0.00010 -0.00001 -0.00011 1.92875 A4 1.91767 -0.00001 -0.00004 -0.00005 -0.00009 1.91758 A5 1.92831 0.00001 0.00018 0.00002 0.00020 1.92851 A6 2.12054 0.00000 0.00004 -0.00001 0.00003 2.12057 A7 1.57359 0.00000 0.00000 0.00001 0.00001 1.57360 A8 1.91724 0.00000 -0.00001 0.00003 0.00002 1.91727 A9 1.92879 -0.00001 -0.00002 0.00001 -0.00001 1.92877 A10 1.91762 -0.00001 -0.00011 -0.00001 -0.00011 1.91751 A11 1.92864 0.00000 0.00002 -0.00002 0.00000 1.92865 A12 2.12051 0.00000 0.00008 -0.00001 0.00007 2.12058 A13 1.56802 0.00000 -0.00004 0.00000 -0.00004 1.56798 A14 1.56793 0.00000 0.00003 -0.00001 0.00002 1.56795 D1 0.00622 0.00000 -0.00008 0.00000 -0.00007 0.00615 D2 -1.93550 0.00001 -0.00002 0.00004 0.00002 -1.93547 D3 1.96108 0.00001 0.00010 0.00003 0.00013 1.96121 D4 -0.00622 0.00000 0.00008 0.00000 0.00008 -0.00615 D5 1.93526 0.00000 -0.00003 0.00003 0.00001 1.93527 D6 -1.96159 0.00001 0.00016 0.00000 0.00015 -1.96144 D7 -0.00622 0.00000 0.00008 0.00000 0.00008 -0.00615 D8 1.93541 0.00000 -0.00004 0.00000 -0.00004 1.93537 D9 -1.96143 0.00000 0.00005 0.00002 0.00007 -1.96136 D10 0.00622 0.00000 -0.00008 0.00000 -0.00007 0.00615 D11 -1.93506 -0.00001 -0.00005 -0.00004 -0.00009 -1.93515 D12 1.96156 -0.00001 -0.00009 0.00001 -0.00009 1.96148 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000310 0.000060 NO RMS Displacement 0.000110 0.000040 NO Predicted change in Energy=-6.309277D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.608796 -0.676311 0.573637 2 13 0 -4.371222 0.106765 -2.036963 3 17 0 -4.836727 -0.799785 0.023080 4 17 0 -2.145301 0.243190 -1.481131 5 17 0 -1.797230 -2.602965 0.690557 6 17 0 -4.645070 -1.337775 -3.527817 7 35 0 -2.279280 0.854296 2.223758 8 35 0 -5.276625 2.185808 -2.215834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245703 0.000000 3 Cl 2.298268 2.298326 0.000000 4 Cl 2.298343 2.298322 3.254876 0.000000 5 Cl 2.093873 4.626817 3.596599 3.596940 0.000000 6 Cl 4.626648 2.093880 3.596531 3.596835 5.244576 7 Br 2.274695 4.805077 3.757593 3.757339 3.812575 8 Br 4.805225 2.274680 3.757660 3.757492 6.594365 6 7 8 6 Cl 0.000000 7 Br 6.594145 0.000000 8 Br 3.812584 5.519690 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 -1.622873 0.460919 -0.000002 2 13 0 1.622829 0.460927 -0.000086 3 17 0 -0.000021 0.454194 1.627371 4 17 0 -0.000049 0.453524 -1.627505 5 17 0 -2.622437 2.300804 -0.000048 6 17 0 2.622139 2.300958 -0.000134 7 35 0 -2.759747 -1.509298 0.000068 8 35 0 2.759943 -1.509135 0.000118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378359 0.2513730 0.1959092 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 825.8235235288 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= 5.49D-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 -0.000026 -0.000001 0.000011 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.