Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102364/Gau-3702.inp" -scrdir="/home/scan-user-1/run/102364/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3703. 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 18-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8298368.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=cards ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- Al2Cl4Br2 Isomer 4 Optimisation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.05751 1.21457 0.26382 Al 1.06709 -1.20571 0.65902 Cl -1.22457 -1.03575 0.70023 Br 1.23364 1.04183 0.20836 Cl -1.85846 1.67937 -1.7758 Cl -1.68841 2.38746 2.0649 Br 1.88713 -1.65527 2.85846 Cl 1.73236 -2.41118 -1.10786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2983 estimate D2E/DX2 ! ! R2 R(1,4) 2.2983 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,6) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.2983 estimate D2E/DX2 ! ! R6 R(2,4) 2.2983 estimate D2E/DX2 ! ! R7 R(2,7) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.1981 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.4918 estimate D2E/DX2 ! ! A3 A(3,1,6) 109.8479 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.4918 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.8479 estimate D2E/DX2 ! ! A6 A(5,1,6) 121.5182 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.1981 estimate D2E/DX2 ! ! A8 A(3,2,7) 109.8479 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.4918 estimate D2E/DX2 ! ! A10 A(4,2,7) 109.8479 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.4918 estimate D2E/DX2 ! ! A12 A(7,2,8) 121.5182 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8008 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.8008 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.3619 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 112.3872 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -110.8745 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.3619 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -112.3872 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 110.8745 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.3619 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 110.8745 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -112.3872 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.3619 estimate D2E/DX2 ! ! D11 D(7,2,4,1) -110.8745 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 112.3872 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.057512 1.214566 0.263817 2 13 0 1.067092 -1.205714 0.659022 3 17 0 -1.224572 -1.035753 0.700235 4 35 0 1.233644 1.041834 0.208362 5 17 0 -1.858455 1.679365 -1.775803 6 17 0 -1.688409 2.387458 2.064898 7 35 0 1.887129 -1.655267 2.858463 8 17 0 1.732358 -2.411176 -1.107863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244670 0.000000 3 Cl 2.298327 2.298327 0.000000 4 Br 2.298327 2.298327 3.255938 0.000000 5 Cl 2.240000 4.776074 3.728866 3.728866 0.000000 6 Cl 2.240000 4.741325 3.714273 3.714273 3.909130 7 Br 4.861999 2.390000 3.837242 3.837242 6.828294 8 Cl 4.776074 2.240000 3.728866 3.728866 5.483850 6 7 8 6 Cl 0.000000 7 Br 5.455075 0.000000 8 Cl 6.692903 4.040680 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 -1.929543 -0.252598 -0.206685 2 13 0 1.210094 0.565565 -0.172462 3 17 0 -0.332164 0.118791 -1.816889 4 35 0 -0.390940 0.208219 1.437290 5 17 0 -3.501281 1.341776 -0.278888 6 17 0 -2.468005 -2.426340 -0.156674 7 35 0 2.842128 -1.178732 -0.095050 8 17 0 1.805053 2.724561 -0.221048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5389295 0.2754212 0.2296733 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 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 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 774.2018843263 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38121846 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0098 ********************************************************************** 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 -- -101.60192-101.53599-101.53551-101.53528 -56.18214 Alpha occ. eigenvalues -- -56.17831 -9.53761 -9.46739 -9.46696 -9.46670 Alpha occ. eigenvalues -- -7.29579 -7.29457 -7.29126 -7.22764 -7.22718 Alpha occ. eigenvalues -- -7.22695 -7.22231 -7.22215 -7.22188 -7.22172 Alpha occ. eigenvalues -- -7.22162 -7.22147 -4.26728 -4.26548 -2.82197 Alpha occ. eigenvalues -- -2.82071 -2.81989 -2.81875 -2.81815 -2.81642 Alpha occ. eigenvalues -- -0.91574 -0.87702 -0.82443 -0.82118 -0.81840 Alpha occ. eigenvalues -- -0.77172 -0.52428 -0.51553 -0.47198 -0.43823 Alpha occ. eigenvalues -- -0.42419 -0.41103 -0.40353 -0.40246 -0.38872 Alpha occ. eigenvalues -- -0.36892 -0.34755 -0.34691 -0.34151 -0.34063 Alpha occ. eigenvalues -- -0.33745 -0.33327 -0.31839 -0.31573 Alpha virt. eigenvalues -- -0.08815 -0.07012 -0.04419 -0.00307 0.01294 Alpha virt. eigenvalues -- 0.01786 0.02258 0.02534 0.08155 0.11240 Alpha virt. eigenvalues -- 0.12989 0.13464 0.14605 0.16763 0.16887 Alpha virt. eigenvalues -- 0.18805 0.28255 0.32249 0.32980 0.33966 Alpha virt. eigenvalues -- 0.34211 0.35203 0.37679 0.38554 0.39613 Alpha virt. eigenvalues -- 0.42610 0.44051 0.44845 0.46870 0.47954 Alpha virt. eigenvalues -- 0.49280 0.50282 0.51447 0.52057 0.53385 Alpha virt. eigenvalues -- 0.53936 0.56046 0.56996 0.57808 0.58343 Alpha virt. eigenvalues -- 0.60247 0.60459 0.62805 0.64091 0.64661 Alpha virt. eigenvalues -- 0.66374 0.68272 0.73792 0.80993 0.82482 Alpha virt. eigenvalues -- 0.84084 0.85896 0.85956 0.86102 0.86185 Alpha virt. eigenvalues -- 0.86309 0.86683 0.89731 0.90314 0.91216 Alpha virt. eigenvalues -- 0.93198 0.93756 0.96627 1.04130 1.08237 Alpha virt. eigenvalues -- 1.16394 1.17570 1.18819 19.17888 19.79505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.294614 -0.055278 0.201669 0.249031 0.376111 0.375965 2 Al -0.055278 11.337938 0.194991 0.246351 -0.005070 -0.005148 3 Cl 0.201669 0.194991 16.869817 -0.062580 -0.014285 -0.014864 4 Br 0.249031 0.246351 -0.062580 6.586621 -0.017999 -0.018708 5 Cl 0.376111 -0.005070 -0.014285 -0.017999 16.933632 -0.011642 6 Cl 0.375965 -0.005148 -0.014864 -0.018708 -0.011642 16.935526 7 Br -0.004064 0.412061 -0.015851 -0.020875 -0.000002 0.000020 8 Cl -0.005781 0.371744 -0.014215 -0.017799 0.000034 -0.000002 7 8 1 Al -0.004064 -0.005781 2 Al 0.412061 0.371744 3 Cl -0.015851 -0.014215 4 Br -0.020875 -0.017799 5 Cl -0.000002 0.000034 6 Cl 0.000020 -0.000002 7 Br 6.837489 -0.012070 8 Cl -0.012070 16.940877 Mulliken charges: 1 1 Al 0.567733 2 Al 0.502411 3 Cl -0.144681 4 Br 0.055959 5 Cl -0.260778 6 Cl -0.261148 7 Br -0.196709 8 Cl -0.262788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.567733 2 Al 0.502411 3 Cl -0.144681 4 Br 0.055959 5 Cl -0.260778 6 Cl -0.261148 7 Br -0.196709 8 Cl -0.262788 Electronic spatial extent (au): = 3256.4455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0038 Y= 0.0591 Z= 0.5169 Tot= 0.5203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.7375 YY= -118.8544 ZZ= -102.0569 XY= -1.0427 XZ= -0.5050 YZ= 0.5141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5212 YY= -4.6381 ZZ= 12.1594 XY= -1.0427 XZ= -0.5050 YZ= 0.5141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 100.4953 YYY= -39.5621 ZZZ= 47.2213 XYY= 32.1919 XXY= -13.8535 XXZ= 19.4950 XZZ= 26.2771 YZZ= -10.6003 YYZ= 18.6699 XYZ= -0.0746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3140.6250 YYYY= -1499.1042 ZZZZ= -567.2110 XXXY= -120.7142 XXXZ= -36.1177 YYYX= -162.8710 YYYZ= 15.1568 ZZZX= -28.7838 ZZZY= 15.2349 XXYY= -788.4037 XXZZ= -578.9750 YYZZ= -346.4799 XXYZ= 6.7591 YYXZ= -9.9244 ZZXY= -35.8543 N-N= 7.742018843263D+02 E-N=-7.131633737909D+03 KE= 2.329514857791D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. 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 -0.051481283 0.024777259 -0.002173577 2 13 0.013940471 -0.051843955 0.001442381 3 17 -0.003216739 -0.001845899 -0.000253754 4 35 0.038234511 0.033286278 -0.009010043 5 17 0.012053426 -0.007313571 0.033208894 6 17 0.009026673 -0.018556871 -0.029308800 7 35 -0.007863294 0.003023864 -0.022165573 8 17 -0.010693765 0.018472894 0.028260472 ------------------------------------------------------------------- Cartesian Forces: Max 0.051843955 RMS 0.023470745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036066127 RMS 0.014082108 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 --- 0.00897 0.08882 0.10500 0.11355 0.11430 Eigenvalues --- 0.13824 0.13833 0.13896 0.13927 0.14886 Eigenvalues --- 0.15300 0.16365 0.16984 0.17088 0.17088 Eigenvalues --- 0.17088 0.18051 0.25000 RFO step: Lambda=-3.78079057D-02 EMin= 8.96970311D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.04952652 RMS(Int)= 0.00045616 Iteration 2 RMS(Cart)= 0.00097487 RMS(Int)= 0.00019706 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00019706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34321 0.00067 0.00000 0.00714 0.00696 4.35017 R2 4.34321 0.03171 0.00000 0.13315 0.13332 4.47653 R3 4.23299 -0.03607 0.00000 -0.11076 -0.11076 4.12223 R4 4.23299 -0.03582 0.00000 -0.11002 -0.11002 4.12297 R5 4.34321 0.00162 0.00000 0.01021 0.01004 4.35325 R6 4.34321 0.03281 0.00000 0.13769 0.13786 4.48107 R7 4.51645 -0.02367 0.00000 -0.11978 -0.11978 4.39667 R8 4.23299 -0.03541 0.00000 -0.10874 -0.10874 4.12425 A1 1.57425 0.00548 0.00000 0.01382 0.01379 1.58805 A2 1.92845 -0.00178 0.00000 -0.00452 -0.00456 1.92389 A3 1.91721 -0.00089 0.00000 -0.00248 -0.00254 1.91467 A4 1.92845 -0.00005 0.00000 0.00203 0.00202 1.93047 A5 1.91721 0.00094 0.00000 0.00432 0.00432 1.92153 A6 2.12089 -0.00171 0.00000 -0.00726 -0.00729 2.11360 A7 1.57425 0.00500 0.00000 0.01206 0.01204 1.58629 A8 1.91721 -0.00046 0.00000 -0.00065 -0.00073 1.91648 A9 1.92845 -0.00209 0.00000 -0.00608 -0.00609 1.92235 A10 1.91721 0.00169 0.00000 0.00739 0.00738 1.92459 A11 1.92845 -0.00043 0.00000 0.00007 0.00007 1.92852 A12 2.12089 -0.00181 0.00000 -0.00731 -0.00734 2.11356 A13 1.56732 0.00190 0.00000 0.01614 0.01539 1.58271 A14 1.56732 -0.01238 0.00000 -0.04203 -0.04124 1.52608 D1 0.00632 0.00054 0.00000 0.00131 0.00134 0.00766 D2 1.96153 0.00243 0.00000 0.00839 0.00837 1.96990 D3 -1.93513 -0.00247 0.00000 -0.00833 -0.00830 -1.94342 D4 -0.00632 -0.00050 0.00000 -0.00113 -0.00113 -0.00745 D5 -1.96153 -0.00078 0.00000 -0.00216 -0.00217 -1.96370 D6 1.93513 0.00081 0.00000 0.00221 0.00224 1.93737 D7 -0.00632 -0.00054 0.00000 -0.00130 -0.00133 -0.00765 D8 1.93513 0.00315 0.00000 0.01122 0.01120 1.94632 D9 -1.96153 -0.00177 0.00000 -0.00531 -0.00529 -1.96681 D10 0.00632 0.00049 0.00000 0.00112 0.00112 0.00744 D11 -1.93513 -0.00120 0.00000 -0.00393 -0.00399 -1.93911 D12 1.96153 0.00020 0.00000 -0.00054 -0.00055 1.96098 Item Value Threshold Converged? Maximum Force 0.036066 0.000450 NO RMS Force 0.014082 0.000300 NO Maximum Displacement 0.120647 0.001800 NO RMS Displacement 0.049329 0.001200 NO Predicted change in Energy=-1.817929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.066930 1.226419 0.262338 2 13 0 1.078807 -1.216120 0.665049 3 17 0 -1.216905 -1.028515 0.700558 4 35 0 1.297488 1.097769 0.194877 5 17 0 -1.868814 1.664903 -1.718360 6 17 0 -1.706327 2.360144 2.013339 7 35 0 1.864922 -1.681699 2.804771 8 17 0 1.709035 -2.407586 -1.051441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.276028 0.000000 3 Cl 2.302011 2.303638 0.000000 4 Br 2.368877 2.371280 3.331511 0.000000 5 Cl 2.181388 4.761240 3.678403 3.742671 0.000000 6 Cl 2.181781 4.729115 3.666871 3.731394 3.799387 7 Br 4.849420 2.326618 3.788406 3.854734 6.752722 8 Cl 4.757940 2.182457 3.678649 3.743019 5.461772 6 7 8 6 Cl 0.000000 7 Br 5.451301 0.000000 8 Cl 6.617313 3.927032 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 -1.944917 -0.236071 -0.218020 2 13 0 1.237938 0.538629 -0.177605 3 17 0 -0.321071 0.097628 -1.815212 4 35 0 -0.394938 0.224966 1.513045 5 17 0 -3.453529 1.335089 -0.336344 6 17 0 -2.512340 -2.342331 -0.174823 7 35 0 2.811722 -1.173447 -0.105827 8 17 0 1.851840 2.631000 -0.268298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5469253 0.2736389 0.2341139 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 780.7100782637 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 690 LenP2D= 4094. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.58D-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= 0.999972 0.003865 0.000910 0.006333 Ang= 0.86 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) = -2352.40052938 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4094. 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 -0.031273949 0.016219863 -0.001448747 2 13 0.008163032 -0.030517522 -0.003274753 3 17 -0.000674291 0.000087644 -0.000631545 4 35 0.019721808 0.017232367 -0.004932261 5 17 0.008577649 -0.004943478 0.022293214 6 17 0.006565583 -0.012562463 -0.019706748 7 35 -0.003882061 0.001565685 -0.011187917 8 17 -0.007197771 0.012917904 0.018888758 ------------------------------------------------------------------- Cartesian Forces: Max 0.031273949 RMS 0.014238226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024389360 RMS 0.008614234 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= -1.93D-02 DEPred=-1.82D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0159D-01 Trust test= 1.06D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00878 0.09174 0.10315 0.10928 0.11367 Eigenvalues --- 0.13788 0.14031 0.14064 0.14096 0.14146 Eigenvalues --- 0.14864 0.15309 0.16404 0.16810 0.17088 Eigenvalues --- 0.17088 0.17963 0.25125 RFO step: Lambda=-2.06424099D-03 EMin= 8.78483976D-03 Quartic linear search produced a step of 1.42025. Iteration 1 RMS(Cart)= 0.07128546 RMS(Int)= 0.00329628 Iteration 2 RMS(Cart)= 0.00356951 RMS(Int)= 0.00048469 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00048469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35017 -0.00050 0.00989 -0.01468 -0.00522 4.34495 R2 4.47653 0.01648 0.18935 -0.03625 0.15349 4.63002 R3 4.12223 -0.02439 -0.15731 -0.05423 -0.21154 3.91069 R4 4.12297 -0.02427 -0.15625 -0.05445 -0.21070 3.91226 R5 4.35325 0.00024 0.01426 -0.01165 0.00219 4.35544 R6 4.48107 0.01713 0.19580 -0.03591 0.16029 4.64136 R7 4.39667 -0.01191 -0.17011 0.04517 -0.12494 4.27173 R8 4.12425 -0.02399 -0.15444 -0.05383 -0.20827 3.91598 A1 1.58805 0.00220 0.01959 -0.00971 0.00979 1.59784 A2 1.92389 -0.00105 -0.00647 -0.00092 -0.00746 1.91643 A3 1.91467 -0.00033 -0.00361 0.00127 -0.00248 1.91219 A4 1.93047 -0.00006 0.00288 -0.00125 0.00161 1.93208 A5 1.92153 0.00070 0.00614 0.00063 0.00680 1.92833 A6 2.11360 -0.00070 -0.01036 0.00581 -0.00465 2.10895 A7 1.58629 0.00187 0.01709 -0.01047 0.00656 1.59284 A8 1.91648 0.00006 -0.00104 0.00442 0.00316 1.91963 A9 1.92235 -0.00133 -0.00865 -0.00355 -0.01222 1.91013 A10 1.92459 0.00125 0.01048 0.00350 0.01395 1.93854 A11 1.92852 -0.00040 0.00010 -0.00413 -0.00404 1.92448 A12 2.11356 -0.00076 -0.01042 0.00585 -0.00465 2.10890 A13 1.58271 0.00162 0.02186 0.00542 0.02547 1.60818 A14 1.52608 -0.00570 -0.05857 0.01474 -0.04186 1.48422 D1 0.00766 0.00046 0.00190 0.00071 0.00272 0.01038 D2 1.96990 0.00110 0.01189 -0.00474 0.00710 1.97700 D3 -1.94342 -0.00111 -0.01179 0.00365 -0.00803 -1.95145 D4 -0.00745 -0.00042 -0.00160 -0.00073 -0.00232 -0.00977 D5 -1.96370 -0.00017 -0.00309 0.00449 0.00140 -1.96230 D6 1.93737 0.00022 0.00318 -0.00314 0.00013 1.93749 D7 -0.00765 -0.00046 -0.00189 -0.00071 -0.00270 -0.01035 D8 1.94632 0.00164 0.01590 -0.00037 0.01548 1.96180 D9 -1.96681 -0.00056 -0.00751 0.00855 0.00108 -1.96573 D10 0.00744 0.00042 0.00159 0.00072 0.00230 0.00974 D11 -1.93911 -0.00061 -0.00566 -0.00039 -0.00621 -1.94532 D12 1.96098 -0.00032 -0.00078 -0.00809 -0.00890 1.95208 Item Value Threshold Converged? Maximum Force 0.024389 0.000450 NO RMS Force 0.008614 0.000300 NO Maximum Displacement 0.190550 0.001800 NO RMS Displacement 0.073374 0.001200 NO Predicted change in Energy=-1.148860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.081929 1.242337 0.257313 2 13 0 1.090826 -1.228406 0.668822 3 17 0 -1.203600 -1.011575 0.695054 4 35 0 1.365440 1.161696 0.174419 5 17 0 -1.864775 1.635700 -1.617526 6 17 0 -1.716018 2.305876 1.916493 7 35 0 1.844109 -1.721150 2.742380 8 17 0 1.657224 -2.369165 -0.965824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.315837 0.000000 3 Cl 2.299248 2.304798 0.000000 4 Br 2.450099 2.456102 3.405016 0.000000 5 Cl 2.069445 4.708085 3.576763 3.724249 0.000000 6 Cl 2.070281 4.682543 3.572110 3.720128 3.600077 7 Br 4.849692 2.260504 3.739462 3.890290 6.635740 8 Cl 4.694888 2.072246 3.575735 3.721864 5.372908 6 7 8 6 Cl 0.000000 7 Br 5.438156 0.000000 8 Cl 6.445349 3.769035 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 -1.966511 -0.232812 -0.231464 2 13 0 1.263240 0.516535 -0.187145 3 17 0 -0.313875 0.056355 -1.803634 4 35 0 -0.408670 0.261391 1.593881 5 17 0 -3.378811 1.268690 -0.414514 6 17 0 -2.534212 -2.223085 -0.180605 7 35 0 2.795252 -1.143730 -0.107550 8 17 0 1.851143 2.497655 -0.341227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5662775 0.2728173 0.2420215 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 796.7726487061 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 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= 694 LenP2D= 4130. 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= 0.999951 0.009186 0.001518 0.003272 Ang= 1.13 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) = -2352.41020621 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4130. 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 0.000133569 -0.004627062 0.001220173 2 13 -0.003807020 0.000400877 0.003096821 3 17 0.000531069 -0.000118544 -0.000028886 4 35 0.004741745 0.003573920 -0.000912737 5 17 -0.002927904 0.001378121 -0.008248774 6 17 -0.002262362 0.004301325 0.007127093 7 35 0.001467711 -0.000710494 0.004296890 8 17 0.002123192 -0.004198142 -0.006550581 ------------------------------------------------------------------- Cartesian Forces: Max 0.008248774 RMS 0.003666525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008842661 RMS 0.002876194 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 DE= -9.68D-03 DEPred=-1.15D-02 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 8.4853D-01 1.3449D+00 Trust test= 8.42D-01 RLast= 4.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00857 0.09154 0.10230 0.10809 0.11380 Eigenvalues --- 0.14114 0.14186 0.14200 0.14228 0.14842 Eigenvalues --- 0.15202 0.16311 0.16663 0.17072 0.17088 Eigenvalues --- 0.17475 0.17898 0.25148 RFO step: Lambda=-9.36158292D-04 EMin= 8.56705046D-03 Quartic linear search produced a step of -0.14896. Iteration 1 RMS(Cart)= 0.01890103 RMS(Int)= 0.00003868 Iteration 2 RMS(Cart)= 0.00004825 RMS(Int)= 0.00002977 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34495 0.00070 0.00078 0.00467 0.00547 4.35042 R2 4.63002 0.00442 -0.02286 0.05835 0.03546 4.66548 R3 3.91069 0.00884 0.03151 0.01287 0.04439 3.95507 R4 3.91226 0.00861 0.03139 0.01187 0.04325 3.95552 R5 4.35544 0.00017 -0.00033 0.00285 0.00254 4.35798 R6 4.64136 0.00398 -0.02388 0.05610 0.03220 4.67356 R7 4.27173 0.00459 0.01861 0.02068 0.03930 4.31103 R8 3.91598 0.00806 0.03102 0.00947 0.04049 3.95647 A1 1.59784 -0.00087 -0.00146 -0.00238 -0.00383 1.59400 A2 1.91643 0.00000 0.00111 -0.00121 -0.00012 1.91632 A3 1.91219 0.00017 0.00037 0.00048 0.00085 1.91304 A4 1.93208 -0.00040 -0.00024 -0.00238 -0.00261 1.92946 A5 1.92833 -0.00027 -0.00101 -0.00070 -0.00172 1.92661 A6 2.10895 0.00091 0.00069 0.00437 0.00506 2.11401 A7 1.59284 -0.00065 -0.00098 -0.00141 -0.00239 1.59045 A8 1.91963 0.00012 -0.00047 0.00083 0.00038 1.92001 A9 1.91013 0.00010 0.00182 -0.00127 0.00055 1.91068 A10 1.93854 -0.00024 -0.00208 0.00037 -0.00171 1.93683 A11 1.92448 -0.00022 0.00060 -0.00203 -0.00143 1.92305 A12 2.10890 0.00057 0.00069 0.00244 0.00314 2.11204 A13 1.60818 0.00159 -0.00379 0.01321 0.00953 1.61771 A14 1.48422 -0.00007 0.00624 -0.00938 -0.00327 1.48096 D1 0.01038 0.00001 -0.00041 -0.00200 -0.00242 0.00796 D2 1.97700 -0.00077 -0.00106 -0.00574 -0.00679 1.97020 D3 -1.95145 0.00062 0.00120 -0.00040 0.00079 -1.95066 D4 -0.00977 0.00000 0.00035 0.00199 0.00233 -0.00744 D5 -1.96230 0.00043 -0.00021 0.00473 0.00451 -1.95779 D6 1.93749 -0.00023 -0.00002 0.00140 0.00138 1.93887 D7 -0.01035 -0.00001 0.00040 0.00199 0.00241 -0.00794 D8 1.96180 -0.00051 -0.00231 0.00197 -0.00033 1.96147 D9 -1.96573 0.00046 -0.00016 0.00493 0.00478 -1.96095 D10 0.00974 0.00000 -0.00034 -0.00198 -0.00232 0.00743 D11 -1.94532 0.00019 0.00092 -0.00235 -0.00141 -1.94673 D12 1.95208 -0.00018 0.00133 -0.00426 -0.00293 1.94916 Item Value Threshold Converged? Maximum Force 0.008843 0.000450 NO RMS Force 0.002876 0.000300 NO Maximum Displacement 0.047465 0.001800 NO RMS Displacement 0.018893 0.001200 NO Predicted change in Energy=-8.336414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.090193 1.247930 0.257298 2 13 0 1.094790 -1.236291 0.670342 3 17 0 -1.199962 -1.009004 0.697825 4 35 0 1.376098 1.170444 0.175446 5 17 0 -1.876418 1.638372 -1.642643 6 17 0 -1.730654 2.323125 1.935130 7 35 0 1.855007 -1.733898 2.762895 8 17 0 1.662606 -2.385364 -0.985161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.334083 0.000000 3 Cl 2.302144 2.306144 0.000000 4 Br 2.468865 2.473142 3.414521 0.000000 5 Cl 2.092933 4.737263 3.597774 3.755431 0.000000 6 Cl 2.093169 4.717231 3.593834 3.751943 3.645627 7 Br 4.882983 2.281298 3.758035 3.919114 6.686143 8 Cl 4.724662 2.093675 3.594594 3.751381 5.398835 6 7 8 6 Cl 0.000000 7 Br 5.477372 0.000000 8 Cl 6.497091 3.809114 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 -1.977756 -0.237401 -0.236322 2 13 0 1.268220 0.522583 -0.189601 3 17 0 -0.314942 0.057977 -1.800825 4 35 0 -0.411060 0.257259 1.606521 5 17 0 -3.401546 1.285698 -0.418959 6 17 0 -2.547496 -2.250968 -0.188337 7 35 0 2.817570 -1.150103 -0.112412 8 17 0 1.851992 2.527420 -0.342280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5565627 0.2695117 0.2383937 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 791.1416120767 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 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= 692 LenP2D= 4113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.70D-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 -0.001091 -0.000038 -0.000810 Ang= -0.16 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) = -2352.41104292 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4113. 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 -0.002297024 0.000116693 0.000211676 2 13 -0.000093413 -0.002174788 0.001818257 3 17 0.000759420 0.000419806 -0.000147537 4 35 0.001686269 0.001306622 -0.000334105 5 17 0.000196547 -0.000155159 -0.000306606 6 17 0.000186001 0.000007172 0.000246667 7 35 -0.000458502 0.000469262 -0.001136249 8 17 0.000020702 0.000010391 -0.000352103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002297024 RMS 0.000933509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572957 RMS 0.000507716 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -8.37D-04 DEPred=-8.34D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.83D-02 DXNew= 1.4270D+00 2.9476D-01 Trust test= 1.00D+00 RLast= 9.83D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00851 0.08202 0.10126 0.10284 0.11379 Eigenvalues --- 0.14071 0.14128 0.14147 0.14168 0.14841 Eigenvalues --- 0.15221 0.16310 0.16742 0.17069 0.17088 Eigenvalues --- 0.17908 0.19044 0.25132 RFO step: Lambda=-8.59143965D-05 EMin= 8.51288947D-03 Quartic linear search produced a step of 0.06764. Iteration 1 RMS(Cart)= 0.00520995 RMS(Int)= 0.00001213 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35042 -0.00018 0.00037 -0.00095 -0.00058 4.34984 R2 4.66548 0.00157 0.00240 0.01686 0.01926 4.68474 R3 3.95507 0.00018 0.00300 -0.00069 0.00231 3.95738 R4 3.95552 0.00014 0.00293 -0.00093 0.00199 3.95751 R5 4.35798 -0.00039 0.00017 -0.00245 -0.00228 4.35570 R6 4.67356 0.00146 0.00218 0.01559 0.01776 4.69132 R7 4.31103 -0.00130 0.00266 -0.01416 -0.01150 4.29953 R8 3.95647 0.00028 0.00274 -0.00012 0.00261 3.95909 A1 1.59400 -0.00041 -0.00026 -0.00265 -0.00291 1.59109 A2 1.91632 -0.00004 -0.00001 -0.00039 -0.00041 1.91590 A3 1.91304 0.00010 0.00006 0.00080 0.00085 1.91390 A4 1.92946 -0.00029 -0.00018 -0.00254 -0.00272 1.92674 A5 1.92661 -0.00019 -0.00012 -0.00145 -0.00157 1.92504 A6 2.11401 0.00056 0.00034 0.00435 0.00469 2.11870 A7 1.59045 -0.00033 -0.00016 -0.00201 -0.00217 1.58828 A8 1.92001 0.00009 0.00003 0.00062 0.00065 1.92066 A9 1.91068 0.00004 0.00004 0.00018 0.00021 1.91089 A10 1.93683 -0.00018 -0.00012 -0.00142 -0.00154 1.93529 A11 1.92305 -0.00018 -0.00010 -0.00163 -0.00173 1.92132 A12 2.11204 0.00037 0.00021 0.00294 0.00315 2.11520 A13 1.61771 0.00077 0.00064 0.00628 0.00692 1.62463 A14 1.48096 -0.00004 -0.00022 -0.00159 -0.00181 1.47914 D1 0.00796 0.00002 -0.00016 -0.00197 -0.00214 0.00582 D2 1.97020 -0.00047 -0.00046 -0.00583 -0.00629 1.96391 D3 -1.95066 0.00037 0.00005 0.00050 0.00055 -1.95011 D4 -0.00744 -0.00001 0.00016 0.00187 0.00203 -0.00542 D5 -1.95779 0.00025 0.00031 0.00384 0.00413 -1.95365 D6 1.93887 -0.00010 0.00009 0.00140 0.00150 1.94037 D7 -0.00794 -0.00002 0.00016 0.00196 0.00213 -0.00581 D8 1.96147 -0.00032 -0.00002 -0.00027 -0.00029 1.96117 D9 -1.96095 0.00030 0.00032 0.00447 0.00480 -1.95615 D10 0.00743 0.00001 -0.00016 -0.00187 -0.00202 0.00541 D11 -1.94673 0.00008 -0.00010 -0.00144 -0.00154 -1.94827 D12 1.94916 -0.00011 -0.00020 -0.00275 -0.00294 1.94621 Item Value Threshold Converged? Maximum Force 0.001573 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.009922 0.001800 NO RMS Displacement 0.005207 0.001200 NO Predicted change in Energy=-4.574666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.095266 1.250345 0.258223 2 13 0 1.096325 -1.241119 0.672628 3 17 0 -1.196436 -1.006233 0.701027 4 35 0 1.381349 1.174919 0.178124 5 17 0 -1.875674 1.634172 -1.646803 6 17 0 -1.735364 2.327027 1.936557 7 35 0 1.855382 -1.736941 2.759392 8 17 0 1.660960 -2.386857 -0.988016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.343980 0.000000 3 Cl 2.301838 2.304937 0.000000 4 Br 2.479057 2.482542 3.416991 0.000000 5 Cl 2.094155 4.741291 3.597973 3.761578 0.000000 6 Cl 2.094224 4.727330 3.595497 3.759433 3.652424 7 Br 4.887336 2.275212 3.752919 3.920023 6.685786 8 Cl 4.730659 2.095058 3.594955 3.758233 5.395410 6 7 8 6 Cl 0.000000 7 Br 5.485103 0.000000 8 Cl 6.504525 3.808314 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 -1.982843 -0.236842 -0.239976 2 13 0 1.273951 0.520236 -0.191783 3 17 0 -0.313376 0.056265 -1.797354 4 35 0 -0.410123 0.253397 1.612574 5 17 0 -3.397763 1.296354 -0.421074 6 17 0 -2.556310 -2.250457 -0.192400 7 35 0 2.816753 -1.150219 -0.114770 8 17 0 1.854716 2.527523 -0.342719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5553255 0.2691038 0.2381477 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 790.5773958987 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 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= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-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 -0.000557 0.000005 0.000635 Ang= -0.10 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) = -2352.41109831 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000963489 0.000282097 0.000033248 2 13 -0.000131777 -0.000778032 -0.000109803 3 17 0.000347184 0.000277853 -0.000114258 4 35 0.000319231 0.000311575 -0.000089338 5 17 0.000271127 -0.000179774 0.000219379 6 17 0.000234390 -0.000220189 -0.000184505 7 35 0.000040853 0.000075274 0.000189253 8 17 -0.000117519 0.000231196 0.000056024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963489 RMS 0.000320578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365947 RMS 0.000190406 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.54D-05 DEPred=-4.57D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 1.4270D+00 9.7860D-02 Trust test= 1.21D+00 RLast= 3.26D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00840 0.05820 0.10327 0.11337 0.11472 Eigenvalues --- 0.14032 0.14072 0.14120 0.14122 0.14842 Eigenvalues --- 0.15139 0.16203 0.16812 0.17068 0.17088 Eigenvalues --- 0.17920 0.19757 0.25120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.08706926D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25835 -0.25835 Iteration 1 RMS(Cart)= 0.00330063 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34984 -0.00018 -0.00015 -0.00112 -0.00127 4.34858 R2 4.68474 0.00032 0.00498 0.00288 0.00786 4.69260 R3 3.95738 -0.00033 0.00060 -0.00259 -0.00199 3.95539 R4 3.95751 -0.00033 0.00051 -0.00258 -0.00206 3.95545 R5 4.35570 -0.00019 -0.00059 -0.00110 -0.00169 4.35401 R6 4.69132 0.00037 0.00459 0.00348 0.00807 4.69939 R7 4.29953 0.00017 -0.00297 0.00511 0.00213 4.30166 R8 3.95909 -0.00020 0.00068 -0.00179 -0.00112 3.95797 A1 1.59109 -0.00016 -0.00075 -0.00084 -0.00159 1.58950 A2 1.91590 -0.00006 -0.00011 -0.00037 -0.00048 1.91542 A3 1.91390 0.00003 0.00022 0.00016 0.00038 1.91428 A4 1.92674 -0.00017 -0.00070 -0.00122 -0.00192 1.92482 A5 1.92504 -0.00011 -0.00041 -0.00081 -0.00121 1.92383 A6 2.11870 0.00034 0.00121 0.00222 0.00343 2.12213 A7 1.58828 -0.00017 -0.00056 -0.00098 -0.00154 1.58674 A8 1.92066 0.00007 0.00017 0.00049 0.00065 1.92131 A9 1.91089 -0.00004 0.00005 -0.00033 -0.00028 1.91062 A10 1.93529 -0.00009 -0.00040 -0.00062 -0.00102 1.93427 A11 1.92132 -0.00015 -0.00045 -0.00119 -0.00163 1.91969 A12 2.11520 0.00027 0.00081 0.00184 0.00266 2.11785 A13 1.62463 0.00029 0.00179 0.00190 0.00369 1.62832 A14 1.47914 0.00004 -0.00047 -0.00006 -0.00053 1.47861 D1 0.00582 0.00002 -0.00055 -0.00126 -0.00181 0.00400 D2 1.96391 -0.00024 -0.00163 -0.00296 -0.00459 1.95932 D3 -1.95011 0.00020 0.00014 -0.00009 0.00005 -1.95006 D4 -0.00542 -0.00002 0.00052 0.00118 0.00170 -0.00372 D5 -1.95365 0.00014 0.00107 0.00213 0.00319 -1.95046 D6 1.94037 -0.00007 0.00039 0.00088 0.00126 1.94163 D7 -0.00581 -0.00002 0.00055 0.00126 0.00181 -0.00400 D8 1.96117 -0.00018 -0.00008 0.00028 0.00020 1.96138 D9 -1.95615 0.00021 0.00124 0.00296 0.00420 -1.95195 D10 0.00541 0.00002 -0.00052 -0.00118 -0.00169 0.00371 D11 -1.94827 0.00003 -0.00040 -0.00118 -0.00158 -1.94985 D12 1.94621 -0.00012 -0.00076 -0.00211 -0.00287 1.94335 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000190 0.000300 YES Maximum Displacement 0.007230 0.001800 NO RMS Displacement 0.003299 0.001200 NO Predicted change in Energy=-7.394191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.098104 1.251517 0.258422 2 13 0 1.096505 -1.243527 0.673270 3 17 0 -1.194883 -1.004231 0.702953 4 35 0 1.382755 1.177014 0.180044 5 17 0 -1.873292 1.630346 -1.648577 6 17 0 -1.737153 2.328539 1.935575 7 35 0 1.857685 -1.739711 2.760405 8 17 0 1.657761 -2.384634 -0.990959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348679 0.000000 3 Cl 2.301167 2.304041 0.000000 4 Br 2.483215 2.486811 3.416940 0.000000 5 Cl 2.093101 4.740234 3.595960 3.761809 0.000000 6 Cl 2.093133 4.731034 3.594547 3.760548 3.654060 7 Br 4.893266 2.276341 3.753960 3.923150 6.687047 8 Cl 4.730469 2.094467 3.593387 3.759283 5.387101 6 7 8 6 Cl 0.000000 7 Br 5.491253 0.000000 8 Cl 6.504156 3.811644 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 -1.985682 -0.238315 -0.242024 2 13 0 1.275327 0.521339 -0.193048 3 17 0 -0.313499 0.055609 -1.795338 4 35 0 -0.410671 0.249840 1.614693 5 17 0 -3.395176 1.298690 -0.420950 6 17 0 -2.558275 -2.251057 -0.195013 7 35 0 2.820552 -1.148411 -0.115971 8 17 0 1.848643 2.530327 -0.341602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548782 0.2688994 0.2379845 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 790.5767357756 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-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 -0.000506 0.000016 -0.000269 Ang= -0.07 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) = -2352.41110598 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000029849 0.000090691 0.000006470 2 13 0.000063834 -0.000061131 0.000108059 3 17 0.000091886 0.000047079 -0.000023220 4 35 -0.000143838 -0.000120143 0.000042469 5 17 0.000069419 -0.000071734 -0.000019896 6 17 0.000065006 -0.000047457 0.000020762 7 35 -0.000069561 0.000089924 -0.000127894 8 17 -0.000046896 0.000072771 -0.000006750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143838 RMS 0.000073842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168275 RMS 0.000070381 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -7.68D-06 DEPred=-7.39D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 1.4270D+00 4.8954D-02 Trust test= 1.04D+00 RLast= 1.63D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00814 0.06060 0.10357 0.11365 0.12160 Eigenvalues --- 0.13800 0.14026 0.14091 0.14098 0.14759 Eigenvalues --- 0.14943 0.15838 0.16817 0.17087 0.17113 Eigenvalues --- 0.17929 0.18905 0.25229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.61410997D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99399 0.04056 -0.03455 Iteration 1 RMS(Cart)= 0.00146538 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34858 -0.00004 -0.00001 -0.00035 -0.00036 4.34821 R2 4.69260 -0.00012 0.00062 -0.00103 -0.00041 4.69219 R3 3.95539 -0.00002 0.00009 -0.00018 -0.00008 3.95530 R4 3.95545 -0.00003 0.00008 -0.00021 -0.00013 3.95532 R5 4.35401 -0.00007 -0.00007 -0.00055 -0.00062 4.35338 R6 4.69939 -0.00012 0.00057 -0.00094 -0.00037 4.69902 R7 4.30166 -0.00016 -0.00041 -0.00099 -0.00140 4.30026 R8 3.95797 -0.00005 0.00010 -0.00027 -0.00017 3.95780 A1 1.58950 -0.00003 -0.00009 -0.00026 -0.00035 1.58915 A2 1.91542 -0.00006 -0.00001 -0.00031 -0.00033 1.91509 A3 1.91428 -0.00002 0.00003 -0.00008 -0.00005 1.91423 A4 1.92482 -0.00007 -0.00008 -0.00050 -0.00058 1.92424 A5 1.92383 -0.00005 -0.00005 -0.00035 -0.00040 1.92343 A6 2.12213 0.00017 0.00014 0.00110 0.00124 2.12337 A7 1.58674 -0.00002 -0.00007 -0.00024 -0.00030 1.58643 A8 1.92131 0.00000 0.00002 0.00003 0.00005 1.92136 A9 1.91062 -0.00003 0.00001 -0.00015 -0.00015 1.91047 A10 1.93427 -0.00006 -0.00005 -0.00042 -0.00047 1.93381 A11 1.91969 -0.00005 -0.00005 -0.00040 -0.00045 1.91924 A12 2.11785 0.00013 0.00009 0.00087 0.00096 2.11881 A13 1.62832 0.00002 0.00022 0.00017 0.00038 1.62871 A14 1.47861 0.00004 -0.00006 0.00033 0.00027 1.47889 D1 0.00400 0.00000 -0.00006 -0.00097 -0.00103 0.00297 D2 1.95932 -0.00009 -0.00019 -0.00166 -0.00185 1.95747 D3 -1.95006 0.00007 0.00002 -0.00048 -0.00046 -1.95052 D4 -0.00372 0.00000 0.00006 0.00090 0.00096 -0.00276 D5 -1.95046 0.00008 0.00012 0.00142 0.00155 -1.94892 D6 1.94163 -0.00004 0.00004 0.00065 0.00070 1.94233 D7 -0.00400 0.00000 0.00006 0.00096 0.00103 -0.00297 D8 1.96138 -0.00008 -0.00001 0.00042 0.00041 1.96179 D9 -1.95195 0.00007 0.00014 0.00151 0.00165 -1.95030 D10 0.00371 0.00000 -0.00006 -0.00090 -0.00096 0.00276 D11 -1.94985 0.00002 -0.00004 -0.00076 -0.00081 -1.95066 D12 1.94335 -0.00005 -0.00008 -0.00122 -0.00130 1.94205 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.003869 0.001800 NO RMS Displacement 0.001465 0.001200 NO Predicted change in Energy=-6.733339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.098359 1.251532 0.258641 2 13 0 1.096311 -1.243756 0.673522 3 17 0 -1.194666 -1.003827 0.704248 4 35 0 1.382318 1.176863 0.181538 5 17 0 -1.871475 1.628299 -1.649558 6 17 0 -1.737374 2.329132 1.935350 7 35 0 1.858177 -1.739854 2.759621 8 17 0 1.656342 -2.383074 -0.992230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348905 0.000000 3 Cl 2.300974 2.303711 0.000000 4 Br 2.482998 2.486613 3.416062 0.000000 5 Cl 2.093057 4.738476 3.595352 3.760835 0.000000 6 Cl 2.093064 4.731544 3.594267 3.759795 3.655232 7 Br 4.893300 2.275601 3.753151 3.921758 6.685478 8 Cl 4.728997 2.094376 3.592855 3.758453 5.382257 6 7 8 6 Cl 0.000000 7 Br 5.492181 0.000000 8 Cl 6.503300 3.811936 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 -1.985837 -0.238390 -0.242265 2 13 0 1.275379 0.521352 -0.193078 3 17 0 -0.313354 0.055555 -1.794966 4 35 0 -0.410285 0.247382 1.614328 5 17 0 -3.393050 1.300817 -0.419699 6 17 0 -2.558926 -2.250940 -0.196139 7 35 0 2.820651 -1.147371 -0.116538 8 17 0 1.846103 2.531105 -0.339973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549734 0.2690234 0.2380577 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 790.6692684719 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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 -0.000376 -0.000022 -0.000037 Ang= -0.04 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) = -2352.41110687 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000031975 0.000070690 -0.000003697 2 13 0.000022442 0.000025260 -0.000038431 3 17 -0.000002885 -0.000016068 -0.000005008 4 35 -0.000081548 -0.000060017 0.000025704 5 17 0.000030534 -0.000042722 -0.000013472 6 17 0.000028006 -0.000026449 0.000014054 7 35 -0.000000815 0.000019906 0.000036748 8 17 -0.000027708 0.000029400 -0.000015898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081548 RMS 0.000034223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088886 RMS 0.000035056 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -8.87D-07 DEPred=-6.73D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.74D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00703 0.06461 0.08881 0.10402 0.11385 Eigenvalues --- 0.13778 0.14019 0.14088 0.14200 0.14441 Eigenvalues --- 0.14923 0.15824 0.16855 0.17087 0.17181 Eigenvalues --- 0.17928 0.19215 0.25722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.39726042D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69233 -0.63260 -0.11526 0.05552 Iteration 1 RMS(Cart)= 0.00184372 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34821 0.00001 -0.00030 0.00024 -0.00005 4.34816 R2 4.69219 -0.00008 -0.00088 -0.00003 -0.00092 4.69127 R3 3.95530 -0.00001 -0.00031 0.00023 -0.00008 3.95522 R4 3.95532 -0.00001 -0.00032 0.00020 -0.00013 3.95519 R5 4.35338 -0.00001 -0.00041 0.00010 -0.00031 4.35307 R6 4.69902 -0.00007 -0.00076 0.00001 -0.00076 4.69826 R7 4.30026 0.00003 -0.00020 0.00026 0.00006 4.30032 R8 3.95780 -0.00001 -0.00033 0.00024 -0.00009 3.95770 A1 1.58915 0.00001 -0.00018 0.00008 -0.00009 1.58906 A2 1.91509 -0.00005 -0.00023 -0.00026 -0.00049 1.91461 A3 1.91423 -0.00002 -0.00006 -0.00013 -0.00019 1.91404 A4 1.92424 -0.00003 -0.00037 -0.00009 -0.00046 1.92378 A5 1.92343 -0.00002 -0.00026 -0.00003 -0.00029 1.92314 A6 2.12337 0.00009 0.00081 0.00035 0.00115 2.12453 A7 1.58643 0.00001 -0.00018 0.00010 -0.00008 1.58636 A8 1.92136 -0.00001 0.00004 -0.00007 -0.00003 1.92132 A9 1.91047 -0.00003 -0.00013 -0.00017 -0.00030 1.91018 A10 1.93381 -0.00003 -0.00030 -0.00011 -0.00041 1.93340 A11 1.91924 -0.00003 -0.00032 -0.00007 -0.00038 1.91886 A12 2.11881 0.00007 0.00065 0.00026 0.00091 2.11972 A13 1.62871 -0.00003 0.00010 -0.00014 -0.00004 1.62867 A14 1.47889 0.00000 0.00026 -0.00004 0.00022 1.47910 D1 0.00297 0.00000 -0.00070 -0.00070 -0.00140 0.00157 D2 1.95747 -0.00004 -0.00120 -0.00081 -0.00201 1.95546 D3 -1.95052 0.00002 -0.00034 -0.00067 -0.00102 -1.95153 D4 -0.00276 0.00000 0.00065 0.00065 0.00130 -0.00146 D5 -1.94892 0.00005 0.00103 0.00091 0.00194 -1.94698 D6 1.94233 -0.00002 0.00047 0.00053 0.00101 1.94334 D7 -0.00297 0.00000 0.00070 0.00070 0.00140 -0.00157 D8 1.96179 -0.00003 0.00031 0.00061 0.00092 1.96271 D9 -1.95030 0.00003 0.00113 0.00076 0.00189 -1.94841 D10 0.00276 0.00000 -0.00065 -0.00065 -0.00130 0.00146 D11 -1.95066 0.00001 -0.00057 -0.00059 -0.00116 -1.95182 D12 1.94205 -0.00004 -0.00091 -0.00080 -0.00171 1.94034 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004799 0.001800 NO RMS Displacement 0.001844 0.001200 NO Predicted change in Energy=-2.798178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.098339 1.251551 0.258818 2 13 0 1.096065 -1.243708 0.673655 3 17 0 -1.194693 -1.003478 0.705939 4 35 0 1.381904 1.176869 0.183395 5 17 0 -1.869355 1.625759 -1.650688 6 17 0 -1.737854 2.329898 1.934772 7 35 0 1.859158 -1.740497 2.759176 8 17 0 1.654389 -2.381080 -0.993936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348704 0.000000 3 Cl 2.300946 2.303547 0.000000 4 Br 2.482513 2.486212 3.415526 0.000000 5 Cl 2.093015 4.736046 3.594683 3.759793 0.000000 6 Cl 2.092996 4.732037 3.593946 3.758947 3.656313 7 Br 4.893968 2.275633 3.752997 3.920898 6.684339 8 Cl 4.726829 2.094326 3.592302 3.757574 5.376138 6 7 8 6 Cl 0.000000 7 Br 5.494202 0.000000 8 Cl 6.502150 3.812889 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 -1.985895 -0.238594 -0.242315 2 13 0 1.274994 0.521651 -0.192896 3 17 0 -0.313297 0.055371 -1.794846 4 35 0 -0.409989 0.244302 1.614079 5 17 0 -3.390730 1.302891 -0.418313 6 17 0 -2.559736 -2.250892 -0.197627 7 35 0 2.821604 -1.145917 -0.117262 8 17 0 1.842302 2.532442 -0.338088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550248 0.2691156 0.2381102 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 790.7590608862 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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 -0.000459 -0.000023 -0.000119 Ang= -0.05 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) = -2352.41110724 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000033787 0.000032422 -0.000005361 2 13 0.000012065 0.000024439 -0.000018181 3 17 -0.000041344 -0.000045403 0.000007901 4 35 0.000003024 0.000006800 0.000007690 5 17 -0.000001761 -0.000010862 -0.000010732 6 17 -0.000002671 -0.000002057 0.000008637 7 35 0.000003512 -0.000002482 0.000020117 8 17 -0.000006612 -0.000002857 -0.000010072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045403 RMS 0.000018418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038082 RMS 0.000015095 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -3.68D-07 DEPred=-2.80D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.53D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00574 0.06160 0.08798 0.10444 0.11397 Eigenvalues --- 0.13644 0.14016 0.14085 0.14230 0.14372 Eigenvalues --- 0.14982 0.15965 0.16870 0.17087 0.17217 Eigenvalues --- 0.17930 0.19147 0.26143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.99261590D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.74168 -1.17468 0.38774 0.07532 -0.03006 Iteration 1 RMS(Cart)= 0.00109582 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34816 0.00003 0.00016 0.00013 0.00029 4.34845 R2 4.69127 -0.00001 -0.00028 0.00002 -0.00026 4.69101 R3 3.95522 0.00001 0.00014 -0.00009 0.00005 3.95527 R4 3.95519 0.00001 0.00011 -0.00009 0.00003 3.95522 R5 4.35307 0.00002 0.00005 0.00006 0.00011 4.35318 R6 4.69826 0.00000 -0.00023 0.00006 -0.00017 4.69809 R7 4.30032 0.00002 0.00021 -0.00009 0.00012 4.30044 R8 3.95770 0.00001 0.00013 -0.00009 0.00004 3.95774 A1 1.58906 0.00003 0.00007 0.00008 0.00015 1.58920 A2 1.91461 -0.00002 -0.00021 -0.00008 -0.00029 1.91432 A3 1.91404 -0.00001 -0.00011 -0.00003 -0.00015 1.91389 A4 1.92378 0.00000 -0.00008 0.00001 -0.00007 1.92371 A5 1.92314 0.00000 -0.00004 0.00002 -0.00002 1.92312 A6 2.12453 0.00001 0.00030 0.00001 0.00032 2.12484 A7 1.58636 0.00003 0.00008 0.00009 0.00017 1.58652 A8 1.92132 -0.00001 -0.00006 -0.00001 -0.00007 1.92125 A9 1.91018 -0.00002 -0.00014 -0.00005 -0.00019 1.90998 A10 1.93340 -0.00001 -0.00010 -0.00001 -0.00011 1.93329 A11 1.91886 0.00000 -0.00007 0.00001 -0.00006 1.91880 A12 2.11972 0.00001 0.00023 0.00001 0.00024 2.11996 A13 1.62867 -0.00004 -0.00015 -0.00010 -0.00026 1.62841 A14 1.47910 -0.00002 0.00001 -0.00006 -0.00005 1.47905 D1 0.00157 0.00000 -0.00057 -0.00035 -0.00092 0.00065 D2 1.95546 0.00000 -0.00067 -0.00032 -0.00099 1.95447 D3 -1.95153 -0.00001 -0.00054 -0.00040 -0.00094 -1.95247 D4 -0.00146 0.00000 0.00053 0.00032 0.00086 -0.00060 D5 -1.94698 0.00002 0.00075 0.00037 0.00112 -1.94586 D6 1.94334 0.00000 0.00043 0.00032 0.00076 1.94409 D7 -0.00157 0.00000 0.00057 0.00035 0.00092 -0.00065 D8 1.96271 0.00000 0.00049 0.00037 0.00085 1.96357 D9 -1.94841 0.00000 0.00064 0.00031 0.00095 -1.94746 D10 0.00146 0.00000 -0.00053 -0.00032 -0.00086 0.00060 D11 -1.95182 0.00000 -0.00049 -0.00034 -0.00083 -1.95265 D12 1.94034 -0.00001 -0.00066 -0.00035 -0.00101 1.93933 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002705 0.001800 NO RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-3.315801D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.098172 1.251590 0.258899 2 13 0 1.095985 -1.243553 0.673709 3 17 0 -1.194821 -1.003375 0.707071 4 35 0 1.381972 1.177136 0.184535 5 17 0 -1.868329 1.624328 -1.651269 6 17 0 -1.738455 2.330499 1.934215 7 35 0 1.859843 -1.741223 2.758806 8 17 0 1.653252 -2.380089 -0.994833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348452 0.000000 3 Cl 2.301101 2.303604 0.000000 4 Br 2.482375 2.486124 3.415777 0.000000 5 Cl 2.093040 4.734704 3.594468 3.759603 0.000000 6 Cl 2.093010 4.732522 3.593903 3.758815 3.656670 7 Br 4.894519 2.275695 3.753000 3.920721 6.683933 8 Cl 4.725597 2.094348 3.592121 3.757439 5.372876 6 7 8 6 Cl 0.000000 7 Br 5.496055 0.000000 8 Cl 6.501741 3.813219 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 -1.985906 -0.238558 -0.242252 2 13 0 1.274718 0.521704 -0.192680 3 17 0 -0.313213 0.055091 -1.794970 4 35 0 -0.409828 0.242484 1.614294 5 17 0 -3.389450 1.304193 -0.417758 6 17 0 -2.560785 -2.250596 -0.198611 7 35 0 2.822324 -1.145056 -0.117752 8 17 0 1.840394 2.533027 -0.337183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550229 0.2691183 0.2381239 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 790.7819131911 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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 -0.000260 -0.000011 -0.000043 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) = -2352.41110731 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000009557 0.000008189 -0.000002592 2 13 -0.000001278 0.000002852 -0.000004719 3 17 -0.000015630 -0.000019150 0.000003317 4 35 0.000011762 0.000013378 0.000002855 5 17 -0.000002242 -0.000000694 0.000000249 6 17 -0.000003606 0.000000954 -0.000001960 7 35 0.000001902 -0.000003265 0.000003044 8 17 -0.000000466 -0.000002263 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019150 RMS 0.000007062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014031 RMS 0.000006160 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -7.53D-08 DEPred=-3.32D-08 R= 2.27D+00 Trust test= 2.27D+00 RLast= 3.29D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00377 0.06168 0.10172 0.10873 0.11685 Eigenvalues --- 0.13119 0.13772 0.14019 0.14088 0.14455 Eigenvalues --- 0.14702 0.15267 0.16797 0.17087 0.17151 Eigenvalues --- 0.17935 0.19018 0.22077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.77769 -0.99079 0.25511 -0.03315 -0.00886 Iteration 1 RMS(Cart)= 0.00072290 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34845 0.00001 0.00021 0.00000 0.00021 4.34866 R2 4.69101 0.00001 0.00005 -0.00003 0.00001 4.69102 R3 3.95527 0.00000 0.00003 -0.00003 0.00001 3.95528 R4 3.95522 0.00000 0.00002 -0.00003 0.00000 3.95521 R5 4.35318 0.00001 0.00011 -0.00003 0.00008 4.35326 R6 4.69809 0.00001 0.00009 0.00001 0.00010 4.69819 R7 4.30044 0.00000 0.00004 0.00000 0.00003 4.30047 R8 3.95774 0.00000 0.00003 -0.00002 0.00001 3.95775 A1 1.58920 0.00001 0.00011 0.00001 0.00011 1.58932 A2 1.91432 -0.00001 -0.00014 0.00001 -0.00013 1.91419 A3 1.91389 0.00000 -0.00007 0.00002 -0.00005 1.91384 A4 1.92371 0.00000 0.00000 0.00001 0.00001 1.92372 A5 1.92312 0.00000 0.00002 0.00000 0.00002 1.92314 A6 2.12484 0.00000 0.00008 -0.00004 0.00004 2.12489 A7 1.58652 0.00001 0.00012 0.00000 0.00012 1.58665 A8 1.92125 0.00000 -0.00004 0.00003 -0.00001 1.92124 A9 1.90998 -0.00001 -0.00010 0.00001 -0.00008 1.90990 A10 1.93329 0.00000 -0.00003 -0.00001 -0.00004 1.93325 A11 1.91880 0.00000 0.00000 0.00000 0.00000 1.91880 A12 2.11996 0.00000 0.00006 -0.00003 0.00003 2.11999 A13 1.62841 -0.00001 -0.00014 0.00000 -0.00015 1.62826 A14 1.47905 -0.00001 -0.00008 -0.00001 -0.00009 1.47896 D1 0.00065 0.00000 -0.00048 -0.00015 -0.00063 0.00002 D2 1.95447 0.00001 -0.00046 -0.00014 -0.00060 1.95387 D3 -1.95247 -0.00001 -0.00053 -0.00016 -0.00070 -1.95316 D4 -0.00060 0.00000 0.00045 0.00014 0.00059 -0.00001 D5 -1.94586 0.00000 0.00055 0.00013 0.00068 -1.94518 D6 1.94409 0.00000 0.00041 0.00017 0.00059 1.94468 D7 -0.00065 0.00000 0.00048 0.00015 0.00063 -0.00002 D8 1.96357 0.00000 0.00049 0.00015 0.00064 1.96421 D9 -1.94746 0.00000 0.00044 0.00015 0.00060 -1.94686 D10 0.00060 0.00000 -0.00044 -0.00014 -0.00059 0.00001 D11 -1.95265 -0.00001 -0.00044 -0.00017 -0.00062 -1.95326 D12 1.93933 0.00000 -0.00050 -0.00013 -0.00063 1.93870 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-1.061338D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3011 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4824 -DE/DX = 0.0 ! ! R3 R(1,5) 2.093 -DE/DX = 0.0 ! ! R4 R(1,6) 2.093 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3036 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4861 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2757 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0943 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.0547 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.6824 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.6578 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.2204 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.1866 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.7446 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.9011 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.0796 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.434 -DE/DX = 0.0 ! ! A10 A(4,2,7) 110.7692 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.939 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.4648 -DE/DX = 0.0 ! ! A13 A(1,3,2) 93.3011 -DE/DX = 0.0 ! ! A14 A(1,4,2) 84.7431 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0372 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 111.9828 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -111.8682 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0345 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -111.4894 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 111.3883 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0371 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 112.5041 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.5812 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0345 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -111.8784 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.1154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.098172 1.251590 0.258899 2 13 0 1.095985 -1.243553 0.673709 3 17 0 -1.194821 -1.003375 0.707071 4 35 0 1.381972 1.177136 0.184535 5 17 0 -1.868329 1.624328 -1.651269 6 17 0 -1.738455 2.330499 1.934215 7 35 0 1.859843 -1.741223 2.758806 8 17 0 1.653252 -2.380089 -0.994833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348452 0.000000 3 Cl 2.301101 2.303604 0.000000 4 Br 2.482375 2.486124 3.415777 0.000000 5 Cl 2.093040 4.734704 3.594468 3.759603 0.000000 6 Cl 2.093010 4.732522 3.593903 3.758815 3.656670 7 Br 4.894519 2.275695 3.753000 3.920721 6.683933 8 Cl 4.725597 2.094348 3.592121 3.757439 5.372876 6 7 8 6 Cl 0.000000 7 Br 5.496055 0.000000 8 Cl 6.501741 3.813219 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 -1.985906 -0.238558 -0.242252 2 13 0 1.274718 0.521704 -0.192680 3 17 0 -0.313213 0.055091 -1.794970 4 35 0 -0.409828 0.242484 1.614294 5 17 0 -3.389450 1.304193 -0.417758 6 17 0 -2.560785 -2.250596 -0.198611 7 35 0 2.822324 -1.145056 -0.117752 8 17 0 1.840394 2.533027 -0.337183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550229 0.2691183 0.2381239 ********************************************************************** 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 -- -101.59194-101.53748-101.53709-101.53700 -56.16140 Alpha occ. eigenvalues -- -56.16109 -9.52761 -9.47124 -9.47085 -9.47078 Alpha occ. eigenvalues -- -7.28573 -7.28465 -7.28128 -7.23088 -7.23049 Alpha occ. eigenvalues -- -7.23042 -7.22619 -7.22598 -7.22581 -7.22573 Alpha occ. eigenvalues -- -7.22560 -7.22553 -4.25041 -4.24906 -2.80434 Alpha occ. eigenvalues -- -2.80359 -2.80324 -2.80234 -2.80175 -2.80030 Alpha occ. eigenvalues -- -0.90101 -0.84317 -0.83837 -0.83122 -0.82858 Alpha occ. eigenvalues -- -0.77972 -0.50589 -0.49655 -0.44596 -0.43210 Alpha occ. eigenvalues -- -0.42671 -0.40575 -0.39825 -0.39198 -0.38527 Alpha occ. eigenvalues -- -0.36605 -0.35885 -0.35621 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34404 -0.33882 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06713 -0.05433 -0.03101 0.01314 0.01841 Alpha virt. eigenvalues -- 0.02904 0.02973 0.04920 0.08644 0.11697 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15640 0.17579 0.18224 Alpha virt. eigenvalues -- 0.20598 0.29667 0.32481 0.33241 0.33571 Alpha virt. eigenvalues -- 0.33705 0.34490 0.36736 0.39391 0.39705 Alpha virt. eigenvalues -- 0.43018 0.43557 0.44023 0.46705 0.47134 Alpha virt. eigenvalues -- 0.49452 0.50943 0.51697 0.53548 0.53893 Alpha virt. eigenvalues -- 0.56050 0.57058 0.58873 0.59654 0.60946 Alpha virt. eigenvalues -- 0.61460 0.62793 0.64014 0.64567 0.65287 Alpha virt. eigenvalues -- 0.66665 0.68788 0.74493 0.81036 0.82829 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85417 0.85529 Alpha virt. eigenvalues -- 0.85963 0.87227 0.91800 0.92483 0.93952 Alpha virt. eigenvalues -- 0.96241 0.97547 1.00928 1.05249 1.09474 Alpha virt. eigenvalues -- 1.23095 1.24787 1.27589 19.27181 19.58407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287441 -0.041110 0.196615 0.220233 0.418363 0.417694 2 Al -0.041110 11.308377 0.191322 0.216867 -0.004084 -0.004022 3 Cl 0.196615 0.191322 16.897063 -0.048839 -0.018340 -0.018455 4 Br 0.220233 0.216867 -0.048839 6.802638 -0.017779 -0.017897 5 Cl 0.418363 -0.004084 -0.018340 -0.017779 16.823058 -0.017291 6 Cl 0.417694 -0.004022 -0.018455 -0.017897 -0.017291 16.823012 7 Br -0.002379 0.443705 -0.018329 -0.017944 -0.000002 0.000021 8 Cl -0.004827 0.413466 -0.018476 -0.017842 0.000043 -0.000002 7 8 1 Al -0.002379 -0.004827 2 Al 0.443705 0.413466 3 Cl -0.018329 -0.018476 4 Br -0.017944 -0.017842 5 Cl -0.000002 0.000043 6 Cl 0.000021 -0.000002 7 Br 6.761908 -0.017225 8 Cl -0.017225 16.829539 Mulliken charges: 1 1 Al 0.507973 2 Al 0.475478 3 Cl -0.162560 4 Br -0.119436 5 Cl -0.183967 6 Cl -0.183059 7 Br -0.149754 8 Cl -0.184675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507973 2 Al 0.475478 3 Cl -0.162560 4 Br -0.119436 5 Cl -0.183967 6 Cl -0.183059 7 Br -0.149754 8 Cl -0.184675 Electronic spatial extent (au): = 3152.7670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1145 Y= 0.0666 Z= -0.0427 Tot= 0.1392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2249 YY= -114.3340 ZZ= -103.5586 XY= -0.2123 XZ= -0.3009 YZ= 0.5675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8524 YY= -2.9615 ZZ= 7.8139 XY= -0.2123 XZ= -0.3009 YZ= 0.5675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3943 YYY= -34.6004 ZZZ= 48.6323 XYY= 30.2167 XXY= -11.2662 XXZ= 21.1815 XZZ= 26.3889 YZZ= -10.2189 YYZ= 19.2168 XYZ= 0.1733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.6764 YYYY= -1300.7600 ZZZZ= -635.6200 XXXY= -117.5883 XXXZ= -41.7251 YYYX= -138.8440 YYYZ= 17.5711 ZZZX= -32.4287 ZZZY= 18.7842 XXYY= -734.0243 XXZZ= -583.4911 YYZZ= -327.3908 XXYZ= 8.2605 YYXZ= -10.7677 ZZXY= -33.8658 N-N= 7.907819131911D+02 E-N=-7.165618847145D+03 KE= 2.329886889347D+03 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\18-Nov-2014 \0\\# opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=cards\\Al2Cl4Br2 Isomer 4 Optimisation\\0,1\Al,-1.0981720877,1. 2515897091,0.2588991472\Al,1.0959851024,-1.2435525754,0.6737085909\Cl, -1.1948206737,-1.0033751364,0.7070705695\Br,1.3819718614,1.1771363157, 0.18453454\Cl,-1.8683294461,1.6243277519,-1.6512689519\Cl,-1.738454956 6,2.3304986642,1.9342148524\Br,1.8598434534,-1.7412226992,2.7588060094 \Cl,1.6532519269,-2.38008882,-0.9948331074\\Version=ES64L-G09RevD.01\S tate=1-A\HF=-2352.4111073\RMSD=2.683e-09\RMSF=7.062e-06\Dipole=-0.0369 188,0.0123549,-0.0385085\Quadrupole=1.7931083,0.3203476,-2.1134559,4.5 388981,-1.1390957,-0.5177933\PG=C01 [X(Al2Br2Cl4)]\\@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 6 minutes 45.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 12:10:22 2014.