Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89474/Gau-16848.inp" -scrdir="/home/scan-user-1/run/89474/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16849. 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 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6647856.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Isomer 4 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 1.25988 1.9749 0.21921 Al 1.25993 0.43171 0.21948 Al 2.80311 1.9749 0.21948 Cl 0.34644 -0.48239 2.04911 Cl 3.71674 2.88935 2.04886 Cl 3.71711 2.88855 -1.61013 Br 0.28457 -0.54391 -1.73218 Cl 2.80317 0.43171 0.21948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5432 estimate D2E/DX2 ! ! R2 R(1,3) 1.5432 estimate D2E/DX2 ! ! R3 R(2,4) 2.24 estimate D2E/DX2 ! ! R4 R(2,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,8) 1.5432 estimate D2E/DX2 ! ! R6 R(3,5) 2.24 estimate D2E/DX2 ! ! R7 R(3,6) 2.24 estimate D2E/DX2 ! ! R8 R(3,8) 1.5432 estimate D2E/DX2 ! ! A1 A(2,1,3) 89.9985 estimate D2E/DX2 ! ! A2 A(1,2,4) 114.0925 estimate D2E/DX2 ! ! A3 A(1,2,7) 114.0826 estimate D2E/DX2 ! ! A4 A(1,2,8) 90.0016 estimate D2E/DX2 ! ! A5 A(4,2,7) 109.5109 estimate D2E/DX2 ! ! A6 A(4,2,8) 114.0671 estimate D2E/DX2 ! ! A7 A(7,2,8) 114.0856 estimate D2E/DX2 ! ! A8 A(1,3,5) 114.0802 estimate D2E/DX2 ! ! A9 A(1,3,6) 114.0724 estimate D2E/DX2 ! ! A10 A(1,3,8) 90.0022 estimate D2E/DX2 ! ! A11 A(5,3,6) 109.5196 estimate D2E/DX2 ! ! A12 A(5,3,8) 114.093 estimate D2E/DX2 ! ! A13 A(6,3,8) 114.0706 estimate D2E/DX2 ! ! A14 A(2,8,3) 89.9977 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 116.5243 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -116.5628 estimate D2E/DX2 ! ! D3 D(3,1,2,8) -0.01 estimate D2E/DX2 ! ! D4 D(2,1,3,5) -116.5508 estimate D2E/DX2 ! ! D5 D(2,1,3,6) 116.544 estimate D2E/DX2 ! ! D6 D(2,1,3,8) 0.01 estimate D2E/DX2 ! ! D7 D(1,2,8,3) 0.01 estimate D2E/DX2 ! ! D8 D(4,2,8,3) -116.547 estimate D2E/DX2 ! ! D9 D(7,2,8,3) 116.5601 estimate D2E/DX2 ! ! D10 D(1,3,8,2) -0.01 estimate D2E/DX2 ! ! D11 D(5,3,8,2) 116.5393 estimate D2E/DX2 ! ! D12 D(6,3,8,2) -116.5456 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.259883 1.974897 0.219206 2 13 0 1.259926 0.431710 0.219476 3 13 0 2.803112 1.974900 0.219476 4 17 0 0.346441 -0.482389 2.049112 5 17 0 3.716743 2.889348 2.048864 6 17 0 3.717106 2.888546 -1.610133 7 35 0 0.284566 -0.543907 -1.732176 8 17 0 2.803173 0.431710 0.219476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 1.543187 0.000000 3 Al 1.543229 2.182397 0.000000 4 Cl 3.197059 2.240000 3.926967 0.000000 5 Cl 3.196879 3.927162 2.240000 4.767341 0.000000 6 Cl 3.196744 3.926989 2.240000 6.009547 3.658997 7 Br 3.332193 2.390000 4.061577 3.782294 6.153320 8 Cl 2.182469 1.543247 1.543190 3.196667 3.197070 6 7 8 6 Cl 0.000000 7 Br 4.855817 0.000000 8 Cl 3.196683 3.332290 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.350482 0.138474 0.965236 2 13 0 0.699831 0.469459 -0.115837 3 13 0 -1.371308 -0.218177 -0.135795 4 17 0 1.350061 2.612938 -0.133111 5 17 0 -3.174178 1.110608 -0.175697 6 17 0 -2.021575 -2.361650 -0.119200 7 35 0 2.623670 -0.947966 -0.072828 8 17 0 -0.320920 0.112548 -1.216878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7376482 0.3863989 0.2911624 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 2 13 No pseudopotential on this center. 3 13 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 2 0 S 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 0.1398310000D+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 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 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 930.2424996518 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.82D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.78184986 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.62394-101.52295-101.52267-101.52247 -56.15864 Alpha occ. eigenvalues -- -56.15613 -9.61433 -9.45501 -9.45473 -9.45454 Alpha occ. eigenvalues -- -7.36760 -7.36751 -7.36119 -7.21466 -7.21438 Alpha occ. eigenvalues -- -7.21417 -7.21014 -7.21005 -7.20986 -7.20978 Alpha occ. eigenvalues -- -7.20967 -7.20959 -4.33243 -4.33104 -2.89634 Alpha occ. eigenvalues -- -2.89080 -2.88517 -2.88080 -2.86265 -2.86179 Alpha occ. eigenvalues -- -1.19635 -1.00060 -0.82180 -0.81490 -0.81081 Alpha occ. eigenvalues -- -0.76638 -0.66720 -0.66397 -0.64841 -0.59574 Alpha occ. eigenvalues -- -0.50954 -0.43305 -0.42238 -0.39269 -0.38453 Alpha occ. eigenvalues -- -0.35745 -0.34654 -0.34159 -0.33501 -0.33335 Alpha occ. eigenvalues -- -0.32929 -0.32140 -0.31014 -0.30518 Alpha virt. eigenvalues -- -0.05856 -0.00547 -0.00110 0.01078 0.01916 Alpha virt. eigenvalues -- 0.03113 0.04855 0.04999 0.07319 0.08079 Alpha virt. eigenvalues -- 0.11031 0.13912 0.14832 0.18002 0.18339 Alpha virt. eigenvalues -- 0.20009 0.24398 0.25165 0.26415 0.28595 Alpha virt. eigenvalues -- 0.29630 0.31618 0.36332 0.36710 0.39711 Alpha virt. eigenvalues -- 0.40698 0.42213 0.43971 0.45408 0.47632 Alpha virt. eigenvalues -- 0.51687 0.52425 0.53172 0.54319 0.56668 Alpha virt. eigenvalues -- 0.58247 0.60170 0.60379 0.61172 0.63759 Alpha virt. eigenvalues -- 0.66227 0.67343 0.68185 0.69134 0.80041 Alpha virt. eigenvalues -- 0.81561 0.82993 0.86385 0.86927 0.87013 Alpha virt. eigenvalues -- 0.87463 0.87682 0.87981 0.89547 0.91558 Alpha virt. eigenvalues -- 0.92959 0.93349 0.94838 1.00263 1.02470 Alpha virt. eigenvalues -- 1.04055 1.08931 1.12097 1.20597 1.23999 Alpha virt. eigenvalues -- 1.41929 1.50495 1.62181 19.38198 20.43238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 5.214696 0.382515 0.378499 -0.032720 -0.033825 -0.032805 2 Al 0.382515 12.915368 -0.687435 0.386506 -0.016348 -0.013239 3 Al 0.378499 -0.687435 12.845835 -0.017653 0.391754 0.387385 4 Cl -0.032720 0.386506 -0.017653 16.970099 -0.000068 -0.000068 5 Cl -0.033825 -0.016348 0.391754 -0.000068 16.964023 -0.021364 6 Cl -0.032805 -0.013239 0.387385 -0.000068 -0.021364 16.963453 7 Br -0.033295 0.436653 -0.012862 -0.022176 -0.000067 -0.000135 8 Cl -0.294342 0.301274 0.329295 -0.025576 -0.025452 -0.025119 7 8 1 Br -0.033295 -0.294342 2 Al 0.436653 0.301274 3 Al -0.012862 0.329295 4 Cl -0.022176 -0.025576 5 Cl -0.000067 -0.025452 6 Cl -0.000135 -0.025119 7 Br 6.860658 -0.023802 8 Cl -0.023802 15.914803 Mulliken charges: 1 1 Br 1.451277 2 Al -0.705295 3 Al -0.614818 4 Cl -0.258344 5 Cl -0.258654 6 Cl -0.258110 7 Br -0.204975 8 Cl 0.848918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.451277 2 Al -0.705295 3 Al -0.614818 4 Cl -0.258344 5 Cl -0.258654 6 Cl -0.258110 7 Br -0.204975 8 Cl 0.848918 Electronic spatial extent (au): = 2495.9755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0931 Y= 0.0393 Z= 0.0435 Tot= 0.1101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5590 YY= -117.6051 ZZ= -94.9998 XY= -2.7119 XZ= -0.3562 YZ= 0.2225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8377 YY= -4.8838 ZZ= 17.7215 XY= -2.7119 XZ= -0.3562 YZ= 0.2225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.0800 YYY= -31.9809 ZZZ= 27.9817 XYY= 28.8425 XXY= -9.7577 XXZ= 14.0918 XZZ= 21.9143 YZZ= -7.8708 YYZ= 13.0248 XYZ= 0.1229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2380.5148 YYYY= -1355.9206 ZZZZ= -295.2099 XXXY= -86.9745 XXXZ= -23.4018 YYYX= -124.8751 YYYZ= 8.0357 ZZZX= -17.3308 ZZZY= 6.8899 XXYY= -627.8295 XXZZ= -420.4251 YYZZ= -270.5712 XXYZ= 2.9945 YYXZ= -6.9074 ZZXY= -28.9928 N-N= 9.302424996518D+02 E-N=-7.444054750976D+03 KE= 2.336907241032D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -1.123300003 1.124410851 0.000263585 2 13 -0.717792359 -1.000325613 0.007403710 3 13 1.004148573 0.722086669 0.000563425 4 17 0.012533599 0.009793634 -0.020397075 5 17 -0.009607668 -0.012432446 -0.020749947 6 17 -0.009765007 -0.012558776 0.020859064 7 35 0.007218670 0.004518893 0.011504317 8 17 0.836564196 -0.835493212 0.000552921 ------------------------------------------------------------------- Cartesian Forces: Max 1.124410851 RMS 0.538976151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.029027841 RMS 0.317303612 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.10827 0.15851 0.17088 0.17088 Eigenvalues --- 0.17088 0.18584 0.18656 0.18699 0.18762 Eigenvalues --- 0.19465 0.19724 0.20233 0.25000 1.16685 Eigenvalues --- 1.20890 2.55632 2.61261 RFO step: Lambda=-1.18709339D+00 EMin= 8.88201653D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.04655830 RMS(Int)= 0.00087836 Iteration 2 RMS(Cart)= 0.00120157 RMS(Int)= 0.00050549 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00050549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 1.02903 0.00000 0.18454 0.18514 3.10134 R2 2.91628 1.02812 0.00000 0.18438 0.18497 3.10125 R3 4.23299 -0.02577 0.00000 -0.00863 -0.00863 4.22436 R4 4.51645 -0.01418 0.00000 -0.00505 -0.00505 4.51139 R5 2.91631 0.79323 0.00000 0.09037 0.08975 3.00607 R6 4.23299 -0.02594 0.00000 -0.00868 -0.00868 4.22430 R7 4.23299 -0.02615 0.00000 -0.00875 -0.00875 4.22423 R8 2.91621 0.79247 0.00000 0.09024 0.08963 3.00584 A1 1.57077 -0.16647 0.00000 -0.05954 -0.05762 1.51315 A2 1.99129 -0.01795 0.00000 -0.00555 -0.00554 1.98575 A3 1.99112 -0.01642 0.00000 -0.00504 -0.00504 1.98608 A4 1.57082 0.08535 0.00000 0.02720 0.02719 1.59801 A5 1.91132 0.00355 0.00000 0.00072 0.00066 1.91198 A6 1.99085 -0.02386 0.00000 -0.00753 -0.00755 1.98330 A7 1.99117 -0.02255 0.00000 -0.00710 -0.00712 1.98405 A8 1.99107 -0.01748 0.00000 -0.00537 -0.00536 1.98571 A9 1.99094 -0.01734 0.00000 -0.00533 -0.00532 1.98562 A10 1.57083 0.08592 0.00000 0.02730 0.02728 1.59812 A11 1.91148 0.00390 0.00000 0.00083 0.00077 1.91225 A12 1.99130 -0.02356 0.00000 -0.00741 -0.00743 1.98387 A13 1.99091 -0.02335 0.00000 -0.00735 -0.00737 1.98354 A14 1.57076 -0.00480 0.00000 0.00503 0.00315 1.57391 D1 2.03373 0.01226 0.00000 0.00403 0.00401 2.03774 D2 -2.03440 -0.01348 0.00000 -0.00444 -0.00442 -2.03883 D3 -0.00017 0.00028 0.00000 0.00009 0.00009 -0.00008 D4 -2.03420 -0.01298 0.00000 -0.00425 -0.00424 -2.03843 D5 2.03408 0.01265 0.00000 0.00414 0.00412 2.03820 D6 0.00017 -0.00028 0.00000 -0.00009 -0.00009 0.00008 D7 0.00017 -0.00027 0.00000 -0.00009 -0.00009 0.00009 D8 -2.03413 -0.01750 0.00000 -0.00578 -0.00573 -2.03986 D9 2.03436 0.01899 0.00000 0.00629 0.00624 2.04060 D10 -0.00017 0.00027 0.00000 0.00009 0.00009 -0.00009 D11 2.03399 0.01842 0.00000 0.00608 0.00603 2.04003 D12 -2.03410 -0.01804 0.00000 -0.00595 -0.00590 -2.04000 Item Value Threshold Converged? Maximum Force 1.029028 0.000450 NO RMS Force 0.317304 0.000300 NO Maximum Displacement 0.140654 0.001800 NO RMS Displacement 0.046004 0.001200 NO Predicted change in Energy=-4.705337D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.186060 2.049328 0.219746 2 13 0 1.233036 0.408844 0.219364 3 13 0 2.826480 2.001711 0.219754 4 17 0 0.338287 -0.518774 2.045868 5 17 0 3.753959 2.896916 2.046069 6 17 0 3.753778 2.897377 -1.606382 7 35 0 0.275576 -0.581679 -1.730369 8 17 0 2.823777 0.411094 0.219251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 1.641157 0.000000 3 Al 1.641111 2.253062 0.000000 4 Cl 3.263217 2.235435 3.984801 0.000000 5 Cl 3.263122 3.985274 2.235405 4.830502 0.000000 6 Cl 3.262991 3.985007 2.235368 6.055955 3.652450 7 Br 3.399137 2.387326 4.121164 3.777282 6.201714 8 Cl 2.316448 1.590743 1.590620 3.221621 3.222082 6 7 8 6 Cl 0.000000 7 Br 4.921086 0.000000 8 Cl 3.221714 3.358563 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.357450 0.147289 1.059107 2 13 0 0.736577 0.469017 -0.121143 3 13 0 -1.410685 -0.212815 -0.146823 4 17 0 1.412438 2.599339 -0.167080 5 17 0 -3.191055 1.136918 -0.221237 6 17 0 -2.086290 -2.343643 -0.146495 7 35 0 2.639498 -0.972236 -0.089413 8 17 0 -0.317933 0.109884 -1.256701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7163329 0.3720752 0.2860920 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 914.5322235050 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4344. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001006 0.000475 0.005826 Ang= 0.68 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.24439359 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4344. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.797358464 0.798492090 0.000750422 2 13 -0.580907292 -0.708613209 0.006971264 3 13 0.712925445 0.584858701 0.000524633 4 17 0.011875763 0.010426469 -0.019945533 5 17 -0.010296385 -0.011806248 -0.020317929 6 17 -0.010420943 -0.011910146 0.020392492 7 35 0.006864028 0.005236209 0.011362296 8 17 0.667317848 -0.666683865 0.000262354 ------------------------------------------------------------------- Cartesian Forces: Max 0.798492090 RMS 0.400795262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.730459190 RMS 0.235180444 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.63D-01 DEPred=-4.71D-01 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0094D-01 Trust test= 9.83D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05570129 RMS(Int)= 0.03930224 Iteration 2 RMS(Cart)= 0.03879934 RMS(Int)= 0.00273735 Iteration 3 RMS(Cart)= 0.00068017 RMS(Int)= 0.00271138 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00271138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10134 0.73046 0.37027 0.00000 0.37302 3.47436 R2 3.10125 0.72979 0.36994 0.00000 0.37268 3.47394 R3 4.22436 -0.02538 -0.01725 0.00000 -0.01725 4.20710 R4 4.51139 -0.01420 -0.01011 0.00000 -0.01011 4.50128 R5 3.00607 0.63141 0.17951 0.00000 0.17651 3.18258 R6 4.22430 -0.02560 -0.01737 0.00000 -0.01737 4.20694 R7 4.22423 -0.02576 -0.01751 0.00000 -0.01751 4.20673 R8 3.00584 0.63079 0.17926 0.00000 0.17626 3.18210 A1 1.51315 -0.07854 -0.11524 0.00000 -0.10453 1.40862 A2 1.98575 -0.01209 -0.01109 0.00000 -0.01099 1.97475 A3 1.98608 -0.01068 -0.01007 0.00000 -0.01000 1.97608 A4 1.59801 0.05524 0.05437 0.00000 0.05405 1.65206 A5 1.91198 0.00322 0.00131 0.00000 0.00093 1.91291 A6 1.98330 -0.01616 -0.01510 0.00000 -0.01514 1.96816 A7 1.98405 -0.01496 -0.01425 0.00000 -0.01433 1.96972 A8 1.98571 -0.01166 -0.01072 0.00000 -0.01064 1.97507 A9 1.98562 -0.01151 -0.01064 0.00000 -0.01055 1.97507 A10 1.59812 0.05566 0.05456 0.00000 0.05423 1.65235 A11 1.91225 0.00357 0.00153 0.00000 0.00115 1.91340 A12 1.98387 -0.01588 -0.01485 0.00000 -0.01491 1.96896 A13 1.98354 -0.01566 -0.01473 0.00000 -0.01479 1.96875 A14 1.57391 -0.03235 0.00631 0.00000 -0.00375 1.57016 D1 2.03774 0.00709 0.00801 0.00000 0.00786 2.04560 D2 -2.03883 -0.00829 -0.00885 0.00000 -0.00873 -2.04756 D3 -0.00008 0.00027 0.00018 0.00000 0.00019 0.00010 D4 -2.03843 -0.00774 -0.00847 0.00000 -0.00833 -2.04676 D5 2.03820 0.00748 0.00825 0.00000 0.00811 2.04631 D6 0.00008 -0.00027 -0.00018 0.00000 -0.00019 -0.00010 D7 0.00009 -0.00027 -0.00018 0.00000 -0.00020 -0.00011 D8 -2.03986 -0.01051 -0.01147 0.00000 -0.01114 -2.05100 D9 2.04060 0.01189 0.01248 0.00000 0.01216 2.05276 D10 -0.00009 0.00027 0.00018 0.00000 0.00020 0.00011 D11 2.04003 0.01131 0.01206 0.00000 0.01174 2.05177 D12 -2.04000 -0.01097 -0.01180 0.00000 -0.01147 -2.05147 Item Value Threshold Converged? Maximum Force 0.730459 0.000450 NO RMS Force 0.235180 0.000300 NO Maximum Displacement 0.281149 0.001800 NO RMS Displacement 0.088741 0.001200 NO Predicted change in Energy=-4.924219D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.038555 2.198106 0.220968 2 13 0 1.186450 0.365515 0.219140 3 13 0 2.870758 2.048176 0.220303 4 17 0 0.324527 -0.583777 2.039129 5 17 0 3.820536 2.909670 2.040133 6 17 0 3.819383 2.912360 -1.598718 7 35 0 0.260144 -0.649517 -1.726492 8 17 0 2.870599 0.364284 0.218837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 1.838550 0.000000 3 Al 1.838327 2.380807 0.000000 4 Cl 3.399179 2.226304 4.088838 0.000000 5 Cl 3.399280 4.089883 2.226214 4.942292 0.000000 6 Cl 3.399179 4.089420 2.226104 6.137664 3.638852 7 Br 3.536592 2.381977 4.228814 3.766745 6.287421 8 Cl 2.592159 1.684149 1.683892 3.270285 3.270855 6 7 8 6 Cl 0.000000 7 Br 5.037011 0.000000 8 Cl 3.270533 3.409776 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.372888 0.167989 1.245681 2 13 0 0.802417 0.467515 -0.136060 3 13 0 -1.481054 -0.205280 -0.172799 4 17 0 1.517906 2.573375 -0.235343 5 17 0 -3.221943 1.175389 -0.310959 6 17 0 -2.195087 -2.313645 -0.194978 7 35 0 2.669938 -1.010944 -0.117701 8 17 0 -0.311141 0.099844 -1.344847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6726761 0.3461693 0.2773540 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 886.9112731237 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.36D-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= 0.999952 0.002928 0.001148 0.009236 Ang= 1.12 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.82211381 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0079 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4307. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.379654497 0.380677199 0.000954952 2 13 -0.396640058 -0.349829266 0.006460498 3 13 0.354460521 0.400239680 0.000502226 4 17 0.011133280 0.011502126 -0.019085474 5 17 -0.011473440 -0.011106108 -0.019461784 6 17 -0.011528070 -0.011178290 0.019482948 7 35 0.006637251 0.006533243 0.011121212 8 17 0.427065013 -0.426838584 0.000025422 ------------------------------------------------------------------- Cartesian Forces: Max 0.427065013 RMS 0.225583622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.408477414 RMS 0.131166371 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68319. Iteration 1 RMS(Cart)= 0.06093954 RMS(Int)= 0.10390869 Iteration 2 RMS(Cart)= 0.05281130 RMS(Int)= 0.04834955 Iteration 3 RMS(Cart)= 0.04409032 RMS(Int)= 0.00641395 Iteration 4 RMS(Cart)= 0.00058183 RMS(Int)= 0.00640631 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00640631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47436 0.35186 0.62786 0.00000 0.63294 4.10730 R2 3.47394 0.35135 0.62730 0.00000 0.63237 4.10630 R3 4.20710 -0.02482 -0.02904 0.00000 -0.02904 4.17806 R4 4.50128 -0.01445 -0.01701 0.00000 -0.01701 4.48427 R5 3.18258 0.40848 0.29710 0.00000 0.29110 3.47368 R6 4.20694 -0.02510 -0.02923 0.00000 -0.02923 4.17770 R7 4.20673 -0.02517 -0.02947 0.00000 -0.02947 4.17726 R8 3.18210 0.40801 0.29668 0.00000 0.29067 3.47277 A1 1.40862 0.01233 -0.17594 0.00000 -0.14944 1.25918 A2 1.97475 -0.00399 -0.01850 0.00000 -0.01812 1.95664 A3 1.97608 -0.00277 -0.01683 0.00000 -0.01653 1.95955 A4 1.65206 0.01350 0.09097 0.00000 0.08952 1.74157 A5 1.91291 0.00365 0.00157 0.00000 0.00045 1.91336 A6 1.96816 -0.00559 -0.02548 0.00000 -0.02546 1.94270 A7 1.96972 -0.00449 -0.02412 0.00000 -0.02424 1.94547 A8 1.97507 -0.00367 -0.01791 0.00000 -0.01756 1.95751 A9 1.97507 -0.00348 -0.01775 0.00000 -0.01738 1.95769 A10 1.65235 0.01379 0.09129 0.00000 0.08983 1.74218 A11 1.91340 0.00402 0.00194 0.00000 0.00081 1.91421 A12 1.96896 -0.00531 -0.02510 0.00000 -0.02514 1.94382 A13 1.96875 -0.00509 -0.02490 0.00000 -0.02494 1.94381 A14 1.57016 -0.03962 -0.00631 0.00000 -0.02991 1.54025 D1 2.04560 -0.00026 0.01323 0.00000 0.01273 2.05833 D2 -2.04756 -0.00087 -0.01470 0.00000 -0.01431 -2.06188 D3 0.00010 0.00025 0.00031 0.00000 0.00033 0.00043 D4 -2.04676 -0.00031 -0.01402 0.00000 -0.01356 -2.06033 D5 2.04631 0.00012 0.01365 0.00000 0.01320 2.05951 D6 -0.00010 -0.00025 -0.00031 0.00000 -0.00033 -0.00043 D7 -0.00011 -0.00027 -0.00033 0.00000 -0.00038 -0.00049 D8 -2.05100 -0.00100 -0.01875 0.00000 -0.01773 -2.06873 D9 2.05276 0.00219 0.02047 0.00000 0.01948 2.07224 D10 0.00011 0.00027 0.00033 0.00000 0.00038 0.00049 D11 2.05177 0.00160 0.01977 0.00000 0.01876 2.07053 D12 -2.05147 -0.00135 -0.01930 0.00000 -0.01827 -2.06974 Item Value Threshold Converged? Maximum Force 0.408477 0.000450 NO RMS Force 0.131166 0.000300 NO Maximum Displacement 0.471509 0.001800 NO RMS Displacement 0.142179 0.001200 NO Predicted change in Energy=-1.564886D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.791322 2.447618 0.223345 2 13 0 1.126353 0.300111 0.218749 3 13 0 2.937609 2.108187 0.221187 4 17 0 0.307751 -0.673596 2.027069 5 17 0 3.912781 2.925198 2.029203 6 17 0 3.910316 2.930891 -1.585290 7 35 0 0.240508 -0.744266 -1.719179 8 17 0 2.964312 0.270673 0.218217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.173488 0.000000 3 Al 2.172963 2.559256 0.000000 4 Cl 3.637201 2.210935 4.232691 0.000000 5 Cl 3.637680 4.234739 2.210745 5.093876 0.000000 6 Cl 3.637697 4.233911 2.210511 6.246594 3.614499 7 Br 3.776893 2.372975 4.379025 3.747517 6.403197 8 Cl 3.075874 1.838195 1.837710 3.349762 3.350488 6 7 8 6 Cl 0.000000 7 Br 5.195402 0.000000 8 Cl 3.350272 3.493238 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.403832 0.222918 1.554055 2 13 0 0.893957 0.461993 -0.172977 3 13 0 -1.577279 -0.201397 -0.224918 4 17 0 1.653516 2.529635 -0.363132 5 17 0 -3.264469 1.206625 -0.466291 6 17 0 -2.332139 -2.278872 -0.250250 7 35 0 2.716542 -1.057365 -0.145669 8 17 0 -0.295828 0.061312 -1.515672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5990194 0.3092661 0.2659651 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 849.2010459791 Hartrees. Warning! Br atom 1 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= 695 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.92D-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= 0.999891 0.009940 0.002684 0.010623 Ang= 1.70 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.22935136 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0090 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.075827540 0.076660344 0.000605875 2 13 -0.223607167 -0.106131267 0.005765579 3 13 0.110323761 0.227026556 0.000447452 4 17 0.010674709 0.013253220 -0.017702641 5 17 -0.013344557 -0.010681978 -0.018041695 6 17 -0.013313910 -0.010732091 0.018014966 7 35 0.006905452 0.008751357 0.010827591 8 17 0.198189252 -0.198146141 0.000082873 ------------------------------------------------------------------- Cartesian Forces: Max 0.227026556 RMS 0.095143940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200407153 RMS 0.053882326 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.016 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00128. Iteration 1 RMS(Cart)= 0.06230766 RMS(Int)= 0.10587304 Iteration 2 RMS(Cart)= 0.04851922 RMS(Int)= 0.05217645 Iteration 3 RMS(Cart)= 0.04308201 RMS(Int)= 0.00602054 Iteration 4 RMS(Cart)= 0.00132036 RMS(Int)= 0.00576043 Iteration 5 RMS(Cart)= 0.00000777 RMS(Int)= 0.00576043 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00576043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10730 0.08023 0.63375 0.00000 0.63738 4.74467 R2 4.10630 0.07954 0.63318 0.00000 0.63679 4.74310 R3 4.17806 -0.02427 -0.02908 0.00000 -0.02908 4.14898 R4 4.48427 -0.01527 -0.01703 0.00000 -0.01703 4.46724 R5 3.47368 0.20041 0.29148 0.00000 0.28692 3.76060 R6 4.17770 -0.02459 -0.02927 0.00000 -0.02927 4.14843 R7 4.17726 -0.02458 -0.02950 0.00000 -0.02950 4.14776 R8 3.47277 0.20016 0.29105 0.00000 0.28648 3.75925 A1 1.25918 0.04858 -0.14963 0.00000 -0.12511 1.13407 A2 1.95664 0.00166 -0.01814 0.00000 -0.01771 1.93893 A3 1.95955 0.00263 -0.01655 0.00000 -0.01623 1.94332 A4 1.74157 -0.01970 0.08963 0.00000 0.08790 1.82947 A5 1.91336 0.00633 0.00045 0.00000 -0.00088 1.91248 A6 1.94270 0.00312 -0.02550 0.00000 -0.02548 1.91722 A7 1.94547 0.00415 -0.02427 0.00000 -0.02441 1.92106 A8 1.95751 0.00182 -0.01758 0.00000 -0.01720 1.94031 A9 1.95769 0.00209 -0.01741 0.00000 -0.01701 1.94068 A10 1.74218 -0.01944 0.08994 0.00000 0.08821 1.83038 A11 1.91421 0.00672 0.00081 0.00000 -0.00052 1.91368 A12 1.94382 0.00336 -0.02517 0.00000 -0.02523 1.91860 A13 1.94381 0.00358 -0.02497 0.00000 -0.02502 1.91879 A14 1.54025 -0.00944 -0.02995 0.00000 -0.05099 1.48926 D1 2.05833 -0.00633 0.01275 0.00000 0.01221 2.07054 D2 -2.06188 0.00533 -0.01433 0.00000 -0.01391 -2.07579 D3 0.00043 0.00025 0.00033 0.00000 0.00036 0.00079 D4 -2.06033 0.00587 -0.01358 0.00000 -0.01310 -2.07342 D5 2.05951 -0.00601 0.01322 0.00000 0.01274 2.07225 D6 -0.00043 -0.00025 -0.00033 0.00000 -0.00036 -0.00079 D7 -0.00049 -0.00027 -0.00038 0.00000 -0.00042 -0.00091 D8 -2.06873 0.00715 -0.01775 0.00000 -0.01654 -2.08528 D9 2.07224 -0.00624 0.01951 0.00000 0.01835 2.09060 D10 0.00049 0.00027 0.00038 0.00000 0.00042 0.00091 D11 2.07053 -0.00676 0.01878 0.00000 0.01759 2.08812 D12 -2.06974 0.00690 -0.01829 0.00000 -0.01709 -2.08683 Item Value Threshold Converged? Maximum Force 0.200407 0.000450 NO RMS Force 0.053882 0.000300 NO Maximum Displacement 0.470416 0.001800 NO RMS Displacement 0.136740 0.001200 NO Predicted change in Energy=-3.140298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.544790 2.696551 0.225995 2 13 0 1.085235 0.244646 0.218350 3 13 0 2.994352 2.149361 0.221987 4 17 0 0.298476 -0.743465 2.014200 5 17 0 3.984887 2.933723 2.017193 6 17 0 3.981424 2.941654 -1.571205 7 35 0 0.228259 -0.819286 -1.710886 8 17 0 3.073528 0.161631 0.217667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.510773 0.000000 3 Al 2.509938 2.696790 0.000000 4 Cl 3.884849 2.195547 4.341453 0.000000 5 Cl 3.885731 4.344531 2.195256 5.206855 0.000000 6 Cl 3.885931 4.343302 2.194898 6.324503 3.588409 7 Br 4.026513 2.363961 4.494455 3.726519 6.488135 8 Cl 3.580559 1.990025 1.989310 3.427483 3.428318 6 7 8 6 Cl 0.000000 7 Br 5.315113 0.000000 8 Cl 3.428245 3.574503 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.443152 0.361254 1.844905 2 13 0 0.965438 0.445536 -0.231811 3 13 0 -1.648556 -0.215846 -0.279653 4 17 0 1.752314 2.466918 -0.571323 5 17 0 -3.293683 1.186012 -0.663711 6 17 0 -2.426317 -2.267413 -0.218497 7 35 0 2.756528 -1.093204 -0.119632 8 17 0 -0.272762 -0.054207 -1.707384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5287761 0.2789395 0.2576597 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 819.4953154412 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4189. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.66D-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= 0.999544 0.029203 0.004049 0.006557 Ang= 3.46 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.33833552 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4189. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.016684918 -0.016013577 0.000229435 2 13 -0.128620959 -0.039448323 0.004936660 3 13 0.042984769 0.131584436 0.000338354 4 17 0.010263570 0.014838917 -0.016095947 5 17 -0.015022341 -0.010292257 -0.016367177 6 17 -0.014949070 -0.010326197 0.016313008 7 35 0.007146409 0.010920781 0.010375341 8 17 0.081512703 -0.081263780 0.000270326 ------------------------------------------------------------------- Cartesian Forces: Max 0.131584436 RMS 0.047049412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093269883 RMS 0.026820424 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.810 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.80310. Iteration 1 RMS(Cart)= 0.05916049 RMS(Int)= 0.07510320 Iteration 2 RMS(Cart)= 0.04128732 RMS(Int)= 0.02506349 Iteration 3 RMS(Cart)= 0.02025131 RMS(Int)= 0.00292643 Iteration 4 RMS(Cart)= 0.00008007 RMS(Int)= 0.00292617 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00292617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74467 -0.00234 0.51187 0.00000 0.51341 5.25808 R2 4.74310 -0.00316 0.51140 0.00000 0.51294 5.25603 R3 4.14898 -0.02352 -0.02335 0.00000 -0.02335 4.12563 R4 4.46724 -0.01597 -0.01368 0.00000 -0.01368 4.45356 R5 3.76060 0.09327 0.23042 0.00000 0.22840 3.98900 R6 4.14843 -0.02384 -0.02351 0.00000 -0.02351 4.12493 R7 4.14776 -0.02378 -0.02369 0.00000 -0.02369 4.12406 R8 3.75925 0.09297 0.23007 0.00000 0.22805 3.98730 A1 1.13407 0.04374 -0.10048 0.00000 -0.08786 1.04621 A2 1.93893 0.00207 -0.01422 0.00000 -0.01399 1.92495 A3 1.94332 0.00272 -0.01304 0.00000 -0.01290 1.93042 A4 1.82947 -0.03032 0.07059 0.00000 0.06958 1.89905 A5 1.91248 0.00977 -0.00071 0.00000 -0.00161 1.91087 A6 1.91722 0.00675 -0.02046 0.00000 -0.02049 1.89673 A7 1.92106 0.00777 -0.01961 0.00000 -0.01975 1.90131 A8 1.94031 0.00209 -0.01382 0.00000 -0.01362 1.92669 A9 1.94068 0.00235 -0.01366 0.00000 -0.01346 1.92721 A10 1.83038 -0.03001 0.07084 0.00000 0.06983 1.90021 A11 1.91368 0.01019 -0.00042 0.00000 -0.00133 1.91236 A12 1.91860 0.00694 -0.02026 0.00000 -0.02035 1.89825 A13 1.91879 0.00715 -0.02010 0.00000 -0.02018 1.89861 A14 1.48926 0.01659 -0.04095 0.00000 -0.05155 1.43771 D1 2.07054 -0.00840 0.00981 0.00000 0.00950 2.08004 D2 -2.07579 0.00754 -0.01117 0.00000 -0.01094 -2.08673 D3 0.00079 0.00022 0.00029 0.00000 0.00031 0.00111 D4 -2.07342 0.00807 -0.01052 0.00000 -0.01024 -2.08367 D5 2.07225 -0.00815 0.01023 0.00000 0.00996 2.08221 D6 -0.00079 -0.00022 -0.00029 0.00000 -0.00031 -0.00111 D7 -0.00091 -0.00025 -0.00034 0.00000 -0.00036 -0.00127 D8 -2.08528 0.01099 -0.01329 0.00000 -0.01250 -2.09777 D9 2.09060 -0.01041 0.01474 0.00000 0.01399 2.10459 D10 0.00091 0.00025 0.00034 0.00000 0.00036 0.00127 D11 2.08812 -0.01077 0.01413 0.00000 0.01335 2.10147 D12 -2.08683 0.01087 -0.01372 0.00000 -0.01295 -2.09978 Item Value Threshold Converged? Maximum Force 0.093270 0.000450 NO RMS Force 0.026820 0.000300 NO Maximum Displacement 0.377375 0.001800 NO RMS Displacement 0.107514 0.001200 NO Predicted change in Energy=-2.398033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.347094 2.896249 0.228252 2 13 0 1.064116 0.207783 0.218035 3 13 0 3.032138 2.170616 0.222556 4 17 0 0.296747 -0.787243 2.003359 5 17 0 4.030373 2.935156 2.006847 6 17 0 4.026272 2.944445 -1.559460 7 35 0 0.224032 -0.867346 -1.703550 8 17 0 3.170180 0.065155 0.217263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.782458 0.000000 3 Al 2.781373 2.779540 0.000000 4 Cl 4.089212 2.183189 4.404833 0.000000 5 Cl 4.090410 4.408752 2.182817 5.272213 0.000000 6 Cl 4.090793 4.407173 2.182360 6.366202 3.566322 7 Br 4.232216 2.356722 4.563394 3.708487 6.535618 8 Cl 3.998128 2.110888 2.109988 3.489031 3.489907 6 7 8 6 Cl 0.000000 7 Br 5.385865 0.000000 8 Cl 3.489978 3.638526 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.484094 0.868675 1.940906 2 13 0 1.010206 0.369492 -0.352554 3 13 0 -1.688333 -0.292787 -0.280997 4 17 0 1.811479 2.235032 -1.155070 5 17 0 -3.305850 0.973870 -1.018501 6 17 0 -2.475925 -2.264586 0.223386 7 35 0 2.783571 -1.109481 0.118567 8 17 0 -0.245353 -0.507197 -1.805426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4766988 0.2594662 0.2516898 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 800.0194857799 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.35D-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= 0.993273 0.115662 0.004896 0.002565 Ang= 13.30 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.34580863 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.035413901 -0.034880554 0.000057695 2 13 -0.081038229 -0.028632310 0.004145803 3 13 0.031744414 0.083457660 0.000267551 4 17 0.009722912 0.015745963 -0.014459548 5 17 -0.015985346 -0.009742032 -0.014640662 6 17 -0.015902899 -0.009765792 0.014555965 7 35 0.007089270 0.012324854 0.009690974 8 17 0.028955977 -0.028507790 0.000382222 ------------------------------------------------------------------- Cartesian Forces: Max 0.083457660 RMS 0.029910841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044072650 RMS 0.018952584 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06053 0.08891 0.10735 0.14129 0.17088 Eigenvalues --- 0.17088 0.17124 0.17551 0.18895 0.19309 Eigenvalues --- 0.21069 0.21087 0.21110 0.21130 0.25664 Eigenvalues --- 1.18317 2.35178 2.63293 RFO step: Lambda=-3.35498660D-02 EMin= 6.05327131D-02 Quartic linear search produced a step of -0.34153. Iteration 1 RMS(Cart)= 0.08588719 RMS(Int)= 0.00427022 Iteration 2 RMS(Cart)= 0.00412367 RMS(Int)= 0.00121304 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00121304 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.25808 -0.02010 -0.17535 -0.00214 -0.17757 5.08052 R2 5.25603 -0.02089 -0.17519 -0.00281 -0.17807 5.07797 R3 4.12563 -0.02242 0.00798 -0.11123 -0.10325 4.02238 R4 4.45356 -0.01605 0.00467 -0.13060 -0.12593 4.32763 R5 3.98900 0.04407 -0.07801 0.02750 -0.05042 3.93858 R6 4.12493 -0.02269 0.00803 -0.11265 -0.10462 4.02030 R7 4.12406 -0.02259 0.00809 -0.11220 -0.10411 4.01995 R8 3.98730 0.04366 -0.07789 0.02732 -0.05047 3.93683 A1 1.04621 0.03592 0.03001 0.09538 0.12576 1.17197 A2 1.92495 0.00091 0.00478 -0.00230 0.00127 1.92622 A3 1.93042 0.00134 0.00440 0.00021 0.00372 1.93414 A4 1.89905 -0.03235 -0.02376 -0.11369 -0.13830 1.76075 A5 1.91087 0.01240 0.00055 0.06133 0.06014 1.97102 A6 1.89673 0.00834 0.00700 0.02485 0.02917 1.92590 A7 1.90131 0.00935 0.00675 0.02940 0.03368 1.93499 A8 1.92669 0.00083 0.00465 -0.00192 0.00162 1.92831 A9 1.92721 0.00104 0.00460 -0.00109 0.00241 1.92962 A10 1.90021 -0.03201 -0.02385 -0.11356 -0.13827 1.76194 A11 1.91236 0.01286 0.00045 0.06325 0.06197 1.97433 A12 1.89825 0.00852 0.00695 0.02614 0.03047 1.92872 A13 1.89861 0.00872 0.00689 0.02691 0.03118 1.92979 A14 1.43771 0.02843 0.01761 0.13187 0.15081 1.58851 D1 2.08004 -0.00891 -0.00324 -0.03978 -0.04175 2.03829 D2 -2.08673 0.00815 0.00374 0.03588 0.03845 -2.04828 D3 0.00111 0.00019 -0.00011 0.00092 0.00071 0.00182 D4 -2.08367 0.00866 0.00350 0.03845 0.04070 -2.04297 D5 2.08221 -0.00872 -0.00340 -0.03897 -0.04112 2.04109 D6 -0.00111 -0.00020 0.00011 -0.00092 -0.00071 -0.00182 D7 -0.00127 -0.00023 0.00012 -0.00110 -0.00089 -0.00216 D8 -2.09777 0.01278 0.00427 0.05391 0.05890 -2.03887 D9 2.10459 -0.01243 -0.00478 -0.05152 -0.05727 2.04732 D10 0.00127 0.00023 -0.00012 0.00110 0.00089 0.00216 D11 2.10147 -0.01269 -0.00456 -0.05309 -0.05846 2.04301 D12 -2.09978 0.01280 0.00442 0.05392 0.05915 -2.04062 Item Value Threshold Converged? Maximum Force 0.044073 0.000450 NO RMS Force 0.018953 0.000300 NO Maximum Displacement 0.248265 0.001800 NO RMS Displacement 0.085447 0.001200 NO Predicted change in Energy=-1.999694D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.476269 2.764873 0.225958 2 13 0 1.005100 0.128924 0.215402 3 13 0 3.109406 2.228848 0.221922 4 17 0 0.270420 -0.781066 1.993855 5 17 0 4.021077 2.961698 1.998954 6 17 0 4.020148 2.971104 -1.551455 7 35 0 0.199291 -0.855232 -1.688958 8 17 0 3.089240 0.145667 0.217622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.688494 0.000000 3 Al 2.687145 2.972848 0.000000 4 Cl 3.967558 2.128552 4.501018 0.000000 5 Cl 3.968365 4.505750 2.127453 5.298654 0.000000 6 Cl 3.969988 4.504474 2.127266 6.380318 3.550422 7 Br 4.104727 2.290083 4.650998 3.684247 6.540314 8 Cl 3.699720 2.084208 2.083283 3.458263 3.459985 6 7 8 6 Cl 0.000000 7 Br 5.409132 0.000000 8 Cl 3.461115 3.603977 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.449695 0.462067 1.909838 2 13 0 1.107342 0.435653 -0.281723 3 13 0 -1.788129 -0.237482 -0.312767 4 17 0 1.847342 2.389602 -0.688188 5 17 0 -3.311946 1.183564 -0.742496 6 17 0 -2.523686 -2.226631 -0.146924 7 35 0 2.771525 -1.124437 -0.079012 8 17 0 -0.271348 -0.134374 -1.737130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5156599 0.2654379 0.2507657 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 807.6240451693 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4168. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995555 -0.093963 -0.002899 0.005721 Ang= -10.81 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37349228 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4168. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.028137628 -0.027600954 0.000008422 2 13 -0.071139893 -0.006796945 0.004761487 3 13 0.009502554 0.073539434 0.000290654 4 17 0.004852460 0.007503556 -0.004563786 5 17 -0.007552756 -0.004823131 -0.004746981 6 17 -0.007556681 -0.004853104 0.004694028 7 35 0.002157818 0.004230060 -0.000683774 8 17 0.041598871 -0.041198916 0.000239950 ------------------------------------------------------------------- Cartesian Forces: Max 0.073539434 RMS 0.025770481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051229540 RMS 0.015489191 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.77D-02 DEPred=-2.00D-02 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 8.4853D-01 1.4231D+00 Trust test= 1.38D+00 RLast= 4.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05261 0.09485 0.10709 0.12081 0.14976 Eigenvalues --- 0.17088 0.17088 0.18365 0.18638 0.19603 Eigenvalues --- 0.20057 0.20112 0.20196 0.20216 0.23677 Eigenvalues --- 1.21154 2.19922 2.67577 RFO step: Lambda=-7.96913160D-03 EMin= 5.26056828D-02 Quartic linear search produced a step of 0.84872. Iteration 1 RMS(Cart)= 0.08774101 RMS(Int)= 0.00562735 Iteration 2 RMS(Cart)= 0.00436969 RMS(Int)= 0.00294622 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00294622 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.08052 -0.01678 -0.15070 0.07326 -0.07725 5.00327 R2 5.07797 -0.01747 -0.15113 0.07253 -0.07838 4.99958 R3 4.02238 -0.00870 -0.08763 -0.00069 -0.08832 3.93406 R4 4.32763 -0.00201 -0.10688 0.09102 -0.01586 4.31177 R5 3.93858 0.05123 -0.04279 0.06179 0.01874 3.95732 R6 4.02030 -0.00886 -0.08879 -0.00125 -0.09005 3.93026 R7 4.01995 -0.00884 -0.08836 -0.00144 -0.08981 3.93014 R8 3.93683 0.05087 -0.04283 0.06155 0.01846 3.95530 A1 1.17197 0.02763 0.10674 0.02529 0.13542 1.30740 A2 1.92622 -0.00010 0.00108 -0.00983 -0.01182 1.91440 A3 1.93414 0.00035 0.00316 -0.00754 -0.00666 1.92747 A4 1.76075 -0.01851 -0.11738 -0.03081 -0.15047 1.61028 A5 1.97102 0.00877 0.05105 0.04417 0.09137 2.06238 A6 1.92590 0.00293 0.02476 -0.00403 0.01406 1.93996 A7 1.93499 0.00371 0.02859 -0.00068 0.02175 1.95673 A8 1.92831 -0.00003 0.00138 -0.00858 -0.00993 1.91838 A9 1.92962 0.00007 0.00204 -0.00863 -0.00942 1.92020 A10 1.76194 -0.01824 -0.11735 -0.03059 -0.15028 1.61167 A11 1.97433 0.00897 0.05260 0.04435 0.09311 2.06744 A12 1.92872 0.00312 0.02586 -0.00261 0.01682 1.94554 A13 1.92979 0.00322 0.02646 -0.00271 0.01722 1.94701 A14 1.58851 0.00912 0.12799 0.03611 0.16532 1.75383 D1 2.03829 -0.00607 -0.03544 -0.02401 -0.05605 1.98224 D2 -2.04828 0.00548 0.03263 0.02050 0.05009 -1.99819 D3 0.00182 0.00011 0.00060 0.00030 0.00065 0.00247 D4 -2.04297 0.00578 0.03454 0.02200 0.05331 -1.98965 D5 2.04109 -0.00588 -0.03490 -0.02284 -0.05442 1.98667 D6 -0.00182 -0.00011 -0.00060 -0.00030 -0.00065 -0.00247 D7 -0.00216 -0.00012 -0.00075 -0.00038 -0.00091 -0.00306 D8 -2.03887 0.00830 0.04999 0.02820 0.07868 -1.96019 D9 2.04732 -0.00798 -0.04861 -0.02563 -0.07544 1.97188 D10 0.00216 0.00012 0.00075 0.00038 0.00091 0.00307 D11 2.04301 -0.00809 -0.04962 -0.02633 -0.07673 1.96628 D12 -2.04062 0.00820 0.05020 0.02727 0.07818 -1.96244 Item Value Threshold Converged? Maximum Force 0.051230 0.000450 NO RMS Force 0.015489 0.000300 NO Maximum Displacement 0.211090 0.001800 NO RMS Displacement 0.087471 0.001200 NO Predicted change in Energy=-1.284042D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.587973 2.655780 0.228697 2 13 0 0.932478 0.030689 0.219485 3 13 0 3.210303 2.305183 0.224853 4 17 0 0.248299 -0.772749 2.014017 5 17 0 4.019697 2.993553 2.012759 6 17 0 4.018799 2.999336 -1.561152 7 35 0 0.155466 -0.867965 -1.728535 8 17 0 3.017936 0.220988 0.223177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.647616 0.000000 3 Al 2.645666 3.218981 0.000000 4 Cl 3.880407 2.081817 4.631225 0.000000 5 Cl 3.882486 4.639538 2.079802 5.329960 0.000000 6 Cl 3.884862 4.637770 2.079742 6.420836 3.573916 7 Br 4.053960 2.281690 4.818363 3.744914 6.621245 8 Cl 3.439907 2.094126 2.093054 3.444635 3.448658 6 7 8 6 Cl 0.000000 7 Br 5.468947 0.000000 8 Cl 3.450330 3.631630 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.437654 0.330301 1.796427 2 13 0 1.215803 0.490033 -0.265231 3 13 0 -1.917628 -0.245142 -0.319723 4 17 0 1.835066 2.461668 -0.516488 5 17 0 -3.350955 1.234572 -0.605377 6 17 0 -2.542707 -2.226864 -0.233799 7 35 0 2.814622 -1.132334 -0.131782 8 17 0 -0.298472 -0.005402 -1.624229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5419745 0.2666467 0.2435659 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 808.2142666121 Hartrees. 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= 4149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.33D-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= 0.999530 -0.030537 -0.002463 -0.001075 Ang= -3.51 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38796344 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4149. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.017785272 -0.017773870 -0.000208481 2 13 -0.053754141 0.009003225 -0.004581135 3 13 -0.011103075 0.052119667 0.000131187 4 17 -0.000593305 -0.000919410 0.004935381 5 17 0.000939473 0.000612404 0.005398840 6 17 0.000888108 0.000595921 -0.005395101 7 35 0.001346558 0.001275668 -0.000084946 8 17 0.044491111 -0.044913604 -0.000195745 ------------------------------------------------------------------- Cartesian Forces: Max 0.053754141 RMS 0.020966209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047681822 RMS 0.012536520 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.45D-02 DEPred=-1.28D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 1.4270D+00 1.2795D+00 Trust test= 1.13D+00 RLast= 4.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06004 0.09153 0.10078 0.10674 0.16059 Eigenvalues --- 0.17088 0.17088 0.18569 0.18684 0.18862 Eigenvalues --- 0.18866 0.19780 0.19909 0.20474 0.23915 Eigenvalues --- 1.23962 1.92439 2.71961 RFO step: Lambda=-4.53231249D-03 EMin= 6.00391057D-02 Quartic linear search produced a step of 0.28171. Iteration 1 RMS(Cart)= 0.03640484 RMS(Int)= 0.00115809 Iteration 2 RMS(Cart)= 0.00079418 RMS(Int)= 0.00087662 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00087662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00327 -0.01270 -0.02176 0.06163 0.03987 5.04314 R2 4.99958 -0.01276 -0.02208 0.06152 0.03944 5.03902 R3 3.93406 0.00480 -0.02488 0.02481 -0.00007 3.93399 R4 4.31177 -0.00089 -0.00447 -0.02967 -0.03413 4.27763 R5 3.95732 0.04737 0.00528 0.05480 0.06007 4.01740 R6 3.93026 0.00521 -0.02537 0.02776 0.00239 3.93265 R7 3.93014 0.00518 -0.02530 0.02757 0.00227 3.93242 R8 3.95530 0.04768 0.00520 0.05487 0.06008 4.01538 A1 1.30740 0.01598 0.03815 0.00869 0.04757 1.35496 A2 1.91440 0.00005 -0.00333 -0.00428 -0.00865 1.90575 A3 1.92747 -0.00018 -0.00188 -0.00589 -0.00867 1.91880 A4 1.61028 -0.00300 -0.04239 -0.00929 -0.05241 1.55787 A5 2.06238 0.00310 0.02574 0.02349 0.04840 2.11079 A6 1.93996 -0.00051 0.00396 -0.00480 -0.00270 1.93726 A7 1.95673 -0.00091 0.00613 -0.00751 -0.00316 1.95358 A8 1.91838 -0.00010 -0.00280 -0.00569 -0.00948 1.90890 A9 1.92020 -0.00031 -0.00265 -0.00668 -0.01038 1.90982 A10 1.61167 -0.00306 -0.04233 -0.00931 -0.05239 1.55928 A11 2.06744 0.00339 0.02623 0.02552 0.05093 2.11837 A12 1.94554 -0.00067 0.00474 -0.00603 -0.00314 1.94240 A13 1.94701 -0.00079 0.00485 -0.00674 -0.00379 1.94322 A14 1.75383 -0.00992 0.04657 0.00992 0.05723 1.81107 D1 1.98224 -0.00185 -0.01579 -0.01049 -0.02517 1.95708 D2 -1.99819 0.00222 0.01411 0.01274 0.02582 -1.97237 D3 0.00247 -0.00009 0.00018 -0.00067 -0.00052 0.00195 D4 -1.98965 0.00211 0.01502 0.01223 0.02615 -1.96350 D5 1.98667 -0.00211 -0.01533 -0.01190 -0.02609 1.96058 D6 -0.00247 0.00009 -0.00018 0.00067 0.00052 -0.00195 D7 -0.00306 0.00015 -0.00026 0.00083 0.00060 -0.00246 D8 -1.96019 0.00149 0.02217 0.01049 0.03237 -1.92782 D9 1.97188 -0.00161 -0.02125 -0.01154 -0.03264 1.93923 D10 0.00307 -0.00015 0.00026 -0.00083 -0.00060 0.00246 D11 1.96628 -0.00176 -0.02162 -0.01242 -0.03380 1.93247 D12 -1.96244 0.00172 0.02203 0.01204 0.03379 -1.92865 Item Value Threshold Converged? Maximum Force 0.047682 0.000450 NO RMS Force 0.012537 0.000300 NO Maximum Displacement 0.094269 0.001800 NO RMS Displacement 0.036546 0.001200 NO Predicted change in Energy=-3.094129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.607946 2.634346 0.226489 2 13 0 0.891957 -0.019196 0.217779 3 13 0 3.258595 2.343723 0.223962 4 17 0 0.229375 -0.784333 2.036942 5 17 0 4.027753 3.009479 2.039456 6 17 0 4.026718 3.015422 -1.589636 7 35 0 0.145912 -0.868967 -1.743167 8 17 0 3.002697 0.234342 0.221475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.668712 0.000000 3 Al 2.666536 3.344309 0.000000 4 Cl 3.886955 2.081779 4.716758 0.000000 5 Cl 3.888785 4.724890 2.081070 5.368490 0.000000 6 Cl 3.889927 4.722540 2.080945 6.481513 3.629097 7 Br 4.045520 2.263627 4.886694 3.781977 6.664778 8 Cl 3.390410 2.125916 2.124848 3.467698 3.472345 6 7 8 6 Cl 0.000000 7 Br 5.492969 0.000000 8 Cl 3.473205 3.638452 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.432114 0.305356 1.774519 2 13 0 1.278141 0.504277 -0.264471 3 13 0 -1.979538 -0.249558 -0.324995 4 17 0 1.854958 2.492646 -0.482355 5 17 0 -3.372848 1.275433 -0.577859 6 17 0 -2.560734 -2.246204 -0.247869 7 35 0 2.820346 -1.148214 -0.142476 8 17 0 -0.301963 0.018636 -1.601237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399539 0.2647791 0.2392008 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 801.7396569618 Hartrees. 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= 4132. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006302 -0.000659 0.001513 Ang= -0.75 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39238292 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4132. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.015967011 -0.015819227 -0.000140360 2 13 -0.039807274 0.015523312 -0.000810745 3 13 -0.015959212 0.039690072 0.000153233 4 17 -0.000764416 -0.001600464 0.003672511 5 17 0.001548233 0.000683787 0.003391823 6 17 0.001524318 0.000675759 -0.003431482 7 35 -0.000434184 -0.001185326 -0.002740654 8 17 0.037925522 -0.037967914 -0.000094326 ------------------------------------------------------------------- Cartesian Forces: Max 0.039807274 RMS 0.017195037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037705515 RMS 0.010250223 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.42D-03 DEPred=-3.09D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.1519D+00 5.6092D-01 Trust test= 1.43D+00 RLast= 1.87D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05925 0.08712 0.10050 0.10660 0.16490 Eigenvalues --- 0.17088 0.17095 0.18225 0.18248 0.18437 Eigenvalues --- 0.18447 0.19283 0.20321 0.20716 0.24943 Eigenvalues --- 1.24998 1.28632 2.73556 RFO step: Lambda=-2.29919726D-03 EMin= 5.92478123D-02 Quartic linear search produced a step of 0.96502. Iteration 1 RMS(Cart)= 0.03489185 RMS(Int)= 0.00089659 Iteration 2 RMS(Cart)= 0.00062865 RMS(Int)= 0.00062986 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.04314 -0.01299 0.03847 -0.01344 0.02505 5.06818 R2 5.03902 -0.01319 0.03806 -0.01383 0.02425 5.06327 R3 3.93399 0.00404 -0.00007 0.00891 0.00884 3.94283 R4 4.27763 0.00296 -0.03294 0.04554 0.01260 4.29023 R5 4.01740 0.03770 0.05797 0.01848 0.07643 4.09383 R6 3.93265 0.00375 0.00231 0.00416 0.00648 3.93913 R7 3.93242 0.00377 0.00219 0.00456 0.00676 3.93917 R8 4.01538 0.03771 0.05798 0.01837 0.07633 4.09171 A1 1.35496 0.01013 0.04590 -0.00002 0.04654 1.40150 A2 1.90575 0.00015 -0.00835 0.00029 -0.00893 1.89682 A3 1.91880 -0.00001 -0.00837 0.00018 -0.00910 1.90970 A4 1.55787 0.00216 -0.05058 0.00925 -0.04190 1.51597 A5 2.11079 0.00068 0.04671 0.00479 0.05121 2.16200 A6 1.93726 -0.00116 -0.00260 -0.00673 -0.01039 1.92687 A7 1.95358 -0.00136 -0.00304 -0.00638 -0.01050 1.94308 A8 1.90890 0.00018 -0.00915 0.00129 -0.00875 1.90015 A9 1.90982 0.00005 -0.01001 0.00087 -0.01008 1.89974 A10 1.55928 0.00220 -0.05056 0.00938 -0.04176 1.51751 A11 2.11837 0.00055 0.04915 0.00315 0.05200 2.17037 A12 1.94240 -0.00120 -0.00303 -0.00615 -0.01027 1.93214 A13 1.94322 -0.00127 -0.00366 -0.00646 -0.01126 1.93195 A14 1.81107 -0.01450 0.05523 -0.01862 0.03712 1.84819 D1 1.95708 -0.00046 -0.02429 -0.00376 -0.02729 1.92979 D2 -1.97237 0.00059 0.02491 0.00317 0.02733 -1.94505 D3 0.00195 -0.00003 -0.00050 -0.00005 -0.00051 0.00144 D4 -1.96350 0.00046 0.02524 0.00292 0.02738 -1.93612 D5 1.96058 -0.00049 -0.02518 -0.00321 -0.02756 1.93302 D6 -0.00195 0.00003 0.00050 0.00005 0.00052 -0.00144 D7 -0.00246 0.00008 0.00058 0.00009 0.00064 -0.00182 D8 -1.92782 -0.00082 0.03124 -0.00311 0.02755 -1.90027 D9 1.93923 0.00079 -0.03150 0.00332 -0.02758 1.91165 D10 0.00246 -0.00008 -0.00058 -0.00009 -0.00064 0.00182 D11 1.93247 0.00086 -0.03262 0.00435 -0.02768 1.90479 D12 -1.92865 -0.00087 0.03261 -0.00403 0.02796 -1.90069 Item Value Threshold Converged? Maximum Force 0.037706 0.000450 NO RMS Force 0.010250 0.000300 NO Maximum Displacement 0.076206 0.001800 NO RMS Displacement 0.034928 0.001200 NO Predicted change in Energy=-2.430380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.629308 2.613130 0.226202 2 13 0 0.852529 -0.059522 0.219118 3 13 0 3.298781 2.383083 0.224422 4 17 0 0.216957 -0.788081 2.068049 5 17 0 4.031802 3.022444 2.068066 6 17 0 4.028894 3.026566 -1.618968 7 35 0 0.134430 -0.871607 -1.775645 8 17 0 2.998251 0.238802 0.222058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.681967 0.000000 3 Al 2.679368 3.456949 0.000000 4 Cl 3.889817 2.086455 4.790916 0.000000 5 Cl 3.890626 4.798427 2.084496 5.391952 0.000000 6 Cl 3.890086 4.794976 2.084520 6.532724 3.687037 7 Br 4.049159 2.270293 4.960483 3.845487 6.717682 8 Cl 3.354004 2.166363 2.165240 3.492530 3.496375 6 7 8 6 Cl 0.000000 7 Br 5.512454 0.000000 8 Cl 3.496174 3.664054 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.430659 0.285938 1.750777 2 13 0 1.328423 0.529355 -0.259032 3 13 0 -2.036053 -0.262280 -0.323151 4 17 0 1.846933 2.540997 -0.453302 5 17 0 -3.398940 1.298307 -0.551696 6 17 0 -2.557853 -2.279318 -0.256030 7 35 0 2.839074 -1.161804 -0.148849 8 17 0 -0.307512 0.039033 -1.591860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5349041 0.2629540 0.2346560 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 794.7659709911 Hartrees. 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= 690 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.90D-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= 0.999987 -0.004921 -0.000576 -0.001239 Ang= -0.59 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39585415 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.013891683 -0.013824932 -0.000111488 2 13 -0.027279955 0.018690644 -0.000830732 3 13 -0.019519077 0.026799689 0.000042675 4 17 -0.000714636 -0.001718068 0.000915460 5 17 0.001815180 0.000759453 0.000940201 6 17 0.001810327 0.000751746 -0.000931631 7 35 -0.000242489 -0.001152174 0.000079804 8 17 0.030238966 -0.030306357 -0.000104288 ------------------------------------------------------------------- Cartesian Forces: Max 0.030306357 RMS 0.013579406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026997437 RMS 0.008161044 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.47D-03 DEPred=-2.43D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 2.1519D+00 5.4032D-01 Trust test= 1.43D+00 RLast= 1.80D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06047 0.08897 0.10016 0.10655 0.16840 Eigenvalues --- 0.17088 0.17095 0.17892 0.18080 0.18130 Eigenvalues --- 0.18151 0.19052 0.20679 0.20929 0.26061 Eigenvalues --- 0.84142 1.25920 2.74693 RFO step: Lambda=-2.33424883D-03 EMin= 6.04663152D-02 Quartic linear search produced a step of 0.67682. Iteration 1 RMS(Cart)= 0.02061676 RMS(Int)= 0.00037774 Iteration 2 RMS(Cart)= 0.00024809 RMS(Int)= 0.00028508 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.06818 -0.01315 0.01695 -0.02891 -0.01191 5.05627 R2 5.06327 -0.01326 0.01641 -0.02909 -0.01263 5.05064 R3 3.94283 0.00163 0.00598 0.00112 0.00710 3.94993 R4 4.29023 0.00042 0.00853 -0.02754 -0.01901 4.27122 R5 4.09383 0.02696 0.05173 0.01541 0.06709 4.16092 R6 3.93913 0.00170 0.00438 0.00345 0.00783 3.94696 R7 3.93917 0.00169 0.00457 0.00325 0.00783 3.94700 R8 4.09171 0.02700 0.05166 0.01545 0.06705 4.15876 A1 1.40150 0.00450 0.03150 -0.00132 0.03068 1.43218 A2 1.89682 0.00045 -0.00605 0.00219 -0.00431 1.89251 A3 1.90970 0.00022 -0.00616 0.00094 -0.00570 1.90400 A4 1.51597 0.00639 -0.02836 0.01424 -0.01438 1.50159 A5 2.16200 -0.00195 0.03466 -0.00120 0.03338 2.19538 A6 1.92687 -0.00099 -0.00703 -0.00446 -0.01186 1.91501 A7 1.94308 -0.00127 -0.00711 -0.00620 -0.01370 1.92937 A8 1.90015 0.00047 -0.00592 0.00190 -0.00448 1.89567 A9 1.89974 0.00041 -0.00682 0.00152 -0.00577 1.89397 A10 1.51751 0.00641 -0.02827 0.01430 -0.01425 1.50327 A11 2.17037 -0.00220 0.03520 -0.00176 0.03336 2.20373 A12 1.93214 -0.00104 -0.00695 -0.00495 -0.01227 1.91987 A13 1.93195 -0.00106 -0.00762 -0.00519 -0.01321 1.91874 A14 1.84819 -0.01730 0.02513 -0.02722 -0.00205 1.84614 D1 1.92979 0.00113 -0.01847 -0.00005 -0.01825 1.91154 D2 -1.94505 -0.00097 0.01849 0.00110 0.01930 -1.92575 D3 0.00144 -0.00002 -0.00035 -0.00033 -0.00067 0.00077 D4 -1.93612 -0.00112 0.01853 0.00050 0.01875 -1.91737 D5 1.93302 0.00114 -0.01865 -0.00013 -0.01847 1.91455 D6 -0.00144 0.00002 0.00035 0.00033 0.00067 -0.00077 D7 -0.00182 0.00006 0.00043 0.00045 0.00086 -0.00096 D8 -1.90027 -0.00275 0.01865 -0.00692 0.01136 -1.88890 D9 1.91165 0.00272 -0.01867 0.00658 -0.01170 1.89995 D10 0.00182 -0.00006 -0.00043 -0.00045 -0.00086 0.00096 D11 1.90479 0.00281 -0.01874 0.00667 -0.01170 1.89309 D12 -1.90069 -0.00286 0.01892 -0.00715 0.01139 -1.88930 Item Value Threshold Converged? Maximum Force 0.026997 0.000450 NO RMS Force 0.008161 0.000300 NO Maximum Displacement 0.046416 0.001800 NO RMS Displacement 0.020541 0.001200 NO Predicted change in Energy=-1.783349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.646329 2.594672 0.224242 2 13 0 0.827967 -0.074813 0.218227 3 13 0 3.312341 2.405937 0.223730 4 17 0 0.211735 -0.783387 2.085623 5 17 0 4.024882 3.025338 2.086803 6 17 0 4.021068 3.029120 -1.639563 7 35 0 0.137473 -0.858252 -1.786290 8 17 0 3.009156 0.226201 0.220527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.675664 0.000000 3 Al 2.672685 3.510878 0.000000 4 Cl 3.881352 2.090212 4.822053 0.000000 5 Cl 3.881910 4.829366 2.088639 5.389478 0.000000 6 Cl 3.879610 4.825109 2.088662 6.551582 3.726370 7 Br 4.027885 2.260232 4.977439 3.873349 6.722728 8 Cl 3.345538 2.201863 2.200723 3.510472 3.514236 6 7 8 6 Cl 0.000000 7 Br 5.496862 0.000000 8 Cl 3.512870 3.667413 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.425361 0.271992 1.730624 2 13 0 1.355634 0.540457 -0.248053 3 13 0 -2.060526 -0.266894 -0.313656 4 17 0 1.840258 2.565482 -0.430804 5 17 0 -3.402186 1.319133 -0.530181 6 17 0 -2.546705 -2.297386 -0.256729 7 35 0 2.831902 -1.168291 -0.150779 8 17 0 -0.306975 0.048896 -1.605367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324392 0.2638800 0.2336616 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 790.9289389126 Hartrees. 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= 690 LenP2D= 4089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.21D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003137 -0.000435 -0.000175 Ang= -0.36 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39871675 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4089. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.012390762 -0.012171854 -0.000013457 2 13 -0.016722300 0.020874359 0.002428997 3 13 -0.020552863 0.017274094 0.000018145 4 17 -0.000821141 -0.001652082 -0.000774421 5 17 0.001741991 0.000859448 -0.001004878 6 17 0.001777933 0.000869152 0.001001695 7 35 -0.001581143 -0.002488567 -0.001653244 8 17 0.023766761 -0.023564550 -0.000002838 ------------------------------------------------------------------- Cartesian Forces: Max 0.023766761 RMS 0.010971656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019047920 RMS 0.006793480 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.86D-03 DEPred=-1.78D-03 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1519D+00 3.8073D-01 Trust test= 1.61D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05817 0.09312 0.10292 0.10667 0.16982 Eigenvalues --- 0.17088 0.17095 0.17773 0.17940 0.18040 Eigenvalues --- 0.18145 0.18769 0.20834 0.21021 0.27475 Eigenvalues --- 0.44911 1.26375 2.74991 RFO step: Lambda=-2.94812203D-03 EMin= 5.81677848D-02 Quartic linear search produced a step of 1.52978. Iteration 1 RMS(Cart)= 0.03672454 RMS(Int)= 0.00070934 Iteration 2 RMS(Cart)= 0.00108080 RMS(Int)= 0.00025219 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.05627 -0.01271 -0.01822 -0.06265 -0.08077 4.97550 R2 5.05064 -0.01296 -0.01932 -0.06318 -0.08240 4.96824 R3 3.94993 0.00011 0.01086 -0.00057 0.01029 3.96021 R4 4.27122 0.00281 -0.02908 0.03946 0.01037 4.28159 R5 4.16092 0.01905 0.10263 0.00751 0.11002 4.27093 R6 3.94696 -0.00005 0.01198 -0.00197 0.01000 3.95696 R7 3.94700 -0.00003 0.01197 -0.00170 0.01027 3.95727 R8 4.15876 0.01887 0.10258 0.00741 0.10986 4.26863 A1 1.43218 0.00117 0.04693 0.00439 0.05201 1.48419 A2 1.89251 0.00052 -0.00660 0.00208 -0.00496 1.88755 A3 1.90400 0.00051 -0.00872 0.00266 -0.00653 1.89747 A4 1.50159 0.00786 -0.02200 0.01322 -0.00898 1.49262 A5 2.19538 -0.00363 0.05106 -0.00582 0.04510 2.24047 A6 1.91501 -0.00055 -0.01814 -0.00271 -0.02103 1.89398 A7 1.92937 -0.00057 -0.02096 -0.00235 -0.02356 1.90581 A8 1.89567 0.00063 -0.00686 0.00291 -0.00440 1.89127 A9 1.89397 0.00070 -0.00883 0.00303 -0.00624 1.88773 A10 1.50327 0.00795 -0.02180 0.01338 -0.00863 1.49463 A11 2.20373 -0.00399 0.05103 -0.00715 0.04374 2.24747 A12 1.91987 -0.00050 -0.01877 -0.00223 -0.02117 1.89870 A13 1.91874 -0.00043 -0.02021 -0.00218 -0.02262 1.89612 A14 1.84614 -0.01698 -0.00314 -0.03099 -0.03440 1.81174 D1 1.91154 0.00205 -0.02791 0.00155 -0.02630 1.88524 D2 -1.92575 -0.00210 0.02952 -0.00223 0.02717 -1.89858 D3 0.00077 0.00002 -0.00102 -0.00003 -0.00107 -0.00029 D4 -1.91737 -0.00219 0.02869 -0.00222 0.02642 -1.89095 D5 1.91455 0.00219 -0.02826 0.00231 -0.02583 1.88872 D6 -0.00077 -0.00002 0.00102 0.00003 0.00107 0.00029 D7 -0.00096 -0.00002 0.00131 0.00007 0.00131 0.00035 D8 -1.88890 -0.00334 0.01738 -0.00672 0.01034 -1.87856 D9 1.89995 0.00342 -0.01791 0.00770 -0.00986 1.89008 D10 0.00096 0.00002 -0.00131 -0.00007 -0.00132 -0.00035 D11 1.89309 0.00354 -0.01789 0.00775 -0.00982 1.88328 D12 -1.88930 -0.00357 0.01743 -0.00799 0.00913 -1.88017 Item Value Threshold Converged? Maximum Force 0.019048 0.000450 NO RMS Force 0.006793 0.000300 NO Maximum Displacement 0.080914 0.001800 NO RMS Displacement 0.036679 0.001200 NO Predicted change in Energy=-2.840440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.688493 2.551854 0.223330 2 13 0 0.798728 -0.078758 0.219985 3 13 0 3.314942 2.434310 0.223885 4 17 0 0.210183 -0.759170 2.112715 5 17 0 4.001361 3.027206 2.111173 6 17 0 3.995244 3.028937 -1.665254 7 35 0 0.139461 -0.831501 -1.812805 8 17 0 3.042540 0.191938 0.220272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.632923 0.000000 3 Al 2.629078 3.556242 0.000000 4 Cl 3.842061 2.095655 4.837924 0.000000 5 Cl 3.842526 4.845664 2.093932 5.358140 0.000000 6 Cl 3.837833 4.840414 2.094097 6.553586 3.776433 7 Br 3.986776 2.265721 4.989720 3.926823 6.723206 8 Cl 3.333279 2.260081 2.258859 3.536691 3.540280 6 7 8 6 Cl 0.000000 7 Br 5.458188 0.000000 8 Cl 3.537148 3.688997 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.418519 0.250334 1.680077 2 13 0 1.373562 0.565981 -0.222841 3 13 0 -2.079877 -0.280467 -0.287203 4 17 0 1.797030 2.611759 -0.387881 5 17 0 -3.404457 1.329233 -0.484444 6 17 0 -2.504343 -2.330714 -0.247743 7 35 0 2.827975 -1.169654 -0.147023 8 17 0 -0.308752 0.064105 -1.646185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311610 0.2672139 0.2332381 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 786.7898678445 Hartrees. 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= 690 LenP2D= 4079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.33D-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= 0.999985 -0.004462 -0.000718 -0.003139 Ang= -0.63 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40297251 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4079. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.008291912 -0.008082830 0.000081540 2 13 -0.003238424 0.019871745 0.002718411 3 13 -0.019529079 0.003731417 -0.000096578 4 17 -0.001237339 -0.001652520 -0.003040538 5 17 0.001737544 0.001287447 -0.003236966 6 17 0.001822339 0.001322197 0.003264173 7 35 -0.001986428 -0.002538665 0.000257510 8 17 0.014139474 -0.013938791 0.000052448 ------------------------------------------------------------------- Cartesian Forces: Max 0.019871745 RMS 0.007613681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015049593 RMS 0.005358381 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.26D-03 DEPred=-2.84D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.1519D+00 6.7858D-01 Trust test= 1.50D+00 RLast= 2.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05023 0.09241 0.10321 0.10698 0.17088 Eigenvalues --- 0.17093 0.17108 0.17701 0.17821 0.17977 Eigenvalues --- 0.18041 0.18269 0.20985 0.21102 0.27632 Eigenvalues --- 0.36231 1.26906 2.74893 RFO step: Lambda=-2.75484666D-03 EMin= 5.02312340D-02 Quartic linear search produced a step of 0.77551. Iteration 1 RMS(Cart)= 0.03556695 RMS(Int)= 0.00068185 Iteration 2 RMS(Cart)= 0.00125089 RMS(Int)= 0.00012294 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00012294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.97550 -0.01039 -0.06264 -0.04842 -0.11113 4.86438 R2 4.96824 -0.01062 -0.06391 -0.04862 -0.11260 4.85564 R3 3.96021 -0.00186 0.00798 -0.00167 0.00631 3.96653 R4 4.28159 0.00119 0.00804 -0.01438 -0.00633 4.27526 R5 4.27093 0.00823 0.08532 0.00134 0.08674 4.35767 R6 3.95696 -0.00198 0.00776 -0.00094 0.00681 3.96377 R7 3.95727 -0.00198 0.00796 -0.00103 0.00694 3.96421 R8 4.26863 0.00806 0.08520 0.00137 0.08664 4.35527 A1 1.48419 -0.00344 0.04033 -0.00927 0.03077 1.51496 A2 1.88755 0.00079 -0.00384 0.00448 0.00049 1.88805 A3 1.89747 0.00091 -0.00506 0.00437 -0.00080 1.89668 A4 1.49262 0.00920 -0.00696 0.02390 0.01692 1.50954 A5 2.24047 -0.00605 0.03497 -0.01971 0.01501 2.25548 A6 1.89398 0.00047 -0.01631 0.00239 -0.01404 1.87994 A7 1.90581 0.00054 -0.01827 0.00141 -0.01704 1.88877 A8 1.89127 0.00089 -0.00341 0.00436 0.00082 1.89209 A9 1.88773 0.00110 -0.00484 0.00489 -0.00005 1.88768 A10 1.49463 0.00929 -0.00669 0.02398 0.01727 1.51190 A11 2.24747 -0.00641 0.03392 -0.02048 0.01319 2.26066 A12 1.89870 0.00052 -0.01642 0.00206 -0.01448 1.88422 A13 1.89612 0.00069 -0.01754 0.00245 -0.01527 1.88085 A14 1.81174 -0.01505 -0.02668 -0.03860 -0.06496 1.74678 D1 1.88524 0.00350 -0.02040 0.01016 -0.01029 1.87495 D2 -1.89858 -0.00359 0.02107 -0.00964 0.01143 -1.88715 D3 -0.00029 0.00005 -0.00083 -0.00009 -0.00097 -0.00126 D4 -1.89095 -0.00364 0.02049 -0.00999 0.01055 -1.88040 D5 1.88872 0.00368 -0.02003 0.01049 -0.00954 1.87918 D6 0.00029 -0.00005 0.00083 0.00009 0.00097 0.00126 D7 0.00035 -0.00007 0.00102 0.00011 0.00107 0.00143 D8 -1.87856 -0.00392 0.00802 -0.01248 -0.00443 -1.88299 D9 1.89008 0.00405 -0.00765 0.01293 0.00521 1.89530 D10 -0.00035 0.00007 -0.00102 -0.00011 -0.00108 -0.00143 D11 1.88328 0.00411 -0.00761 0.01255 0.00490 1.88817 D12 -1.88017 -0.00417 0.00708 -0.01324 -0.00608 -1.88625 Item Value Threshold Converged? Maximum Force 0.015050 0.000450 NO RMS Force 0.005358 0.000300 NO Maximum Displacement 0.090619 0.001800 NO RMS Displacement 0.035872 0.001200 NO Predicted change in Energy=-2.167507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.724077 2.515271 0.221926 2 13 0 0.792084 -0.057948 0.220150 3 13 0 3.292459 2.439708 0.223399 4 17 0 0.211212 -0.729631 2.122046 5 17 0 3.971263 3.025001 2.119796 6 17 0 3.964778 3.026582 -1.675073 7 35 0 0.145871 -0.798151 -1.817698 8 17 0 3.089205 0.143985 0.218754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.574118 0.000000 3 Al 2.569494 3.534144 0.000000 4 Cl 3.795112 2.098995 4.810785 0.000000 5 Cl 3.795517 4.818756 2.097538 5.313686 0.000000 6 Cl 3.789748 4.813750 2.097768 6.528133 3.794875 7 Br 3.933593 2.262370 4.954879 3.940882 6.689841 8 Cl 3.349154 2.305980 2.304707 3.559293 3.562617 6 7 8 6 Cl 0.000000 7 Br 5.406753 0.000000 8 Cl 3.558451 3.701077 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.410486 0.235199 1.636290 2 13 0 1.362343 0.574968 -0.198843 3 13 0 -2.065148 -0.284562 -0.259558 4 17 0 1.761091 2.630070 -0.351603 5 17 0 -3.390480 1.330785 -0.443441 6 17 0 -2.465623 -2.343558 -0.231493 7 35 0 2.809782 -1.162721 -0.138209 8 17 0 -0.307276 0.070232 -1.707206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5331769 0.2720092 0.2355810 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 785.9361229141 Hartrees. 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= 690 LenP2D= 4086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.99D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002618 -0.000516 -0.002115 Ang= -0.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630903 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4086. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.004171970 -0.003915719 0.000185965 2 13 0.005562491 0.015583433 0.004301050 3 13 -0.014558157 -0.004606002 -0.000145137 4 17 -0.001489923 -0.001459878 -0.003971843 5 17 0.001520536 0.001530308 -0.004259180 6 17 0.001632502 0.001577876 0.004288770 7 35 -0.002828898 -0.003049370 -0.000558017 8 17 0.005989479 -0.005660649 0.000158394 ------------------------------------------------------------------- Cartesian Forces: Max 0.015583433 RMS 0.005440040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010355760 RMS 0.004255179 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.34D-03 DEPred=-2.17D-03 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.1519D+00 6.5634D-01 Trust test= 1.54D+00 RLast= 2.19D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04267 0.09427 0.10233 0.10737 0.17075 Eigenvalues --- 0.17088 0.17093 0.17413 0.17839 0.17916 Eigenvalues --- 0.18038 0.18241 0.20932 0.21052 0.26030 Eigenvalues --- 0.32846 1.27018 2.74072 RFO step: Lambda=-1.89873957D-03 EMin= 4.26676712D-02 Quartic linear search produced a step of 0.76565. Iteration 1 RMS(Cart)= 0.03266707 RMS(Int)= 0.00075594 Iteration 2 RMS(Cart)= 0.00091620 RMS(Int)= 0.00037059 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00037059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86438 -0.00667 -0.08508 -0.01720 -0.10258 4.76180 R2 4.85564 -0.00692 -0.08621 -0.01722 -0.10372 4.75192 R3 3.96653 -0.00272 0.00483 -0.00496 -0.00012 3.96640 R4 4.27526 0.00231 -0.00485 0.01901 0.01417 4.28942 R5 4.35767 0.00121 0.06641 -0.01029 0.05643 4.41410 R6 3.96377 -0.00293 0.00522 -0.00530 -0.00009 3.96368 R7 3.96421 -0.00292 0.00531 -0.00530 0.00001 3.96422 R8 4.35527 0.00094 0.06634 -0.01033 0.05632 4.41159 A1 1.51496 -0.00509 0.02356 -0.01676 0.00544 1.52040 A2 1.88805 0.00090 0.00038 0.00494 0.00527 1.89331 A3 1.89668 0.00126 -0.00061 0.00651 0.00590 1.90258 A4 1.50954 0.00766 0.01296 0.02033 0.03328 1.54282 A5 2.25548 -0.00699 0.01149 -0.02916 -0.01789 2.23759 A6 1.87994 0.00124 -0.01075 0.00770 -0.00331 1.87663 A7 1.88877 0.00155 -0.01305 0.00874 -0.00461 1.88416 A8 1.89209 0.00103 0.00063 0.00534 0.00591 1.89800 A9 1.88768 0.00135 -0.00004 0.00645 0.00638 1.89406 A10 1.51190 0.00779 0.01322 0.02039 0.03361 1.54552 A11 2.26066 -0.00728 0.01010 -0.02963 -0.01975 2.24091 A12 1.88422 0.00134 -0.01109 0.00797 -0.00341 1.88081 A13 1.88085 0.00159 -0.01169 0.00879 -0.00322 1.87763 A14 1.74678 -0.01036 -0.04974 -0.02396 -0.07234 1.67444 D1 1.87495 0.00394 -0.00788 0.01531 0.00754 1.88249 D2 -1.88715 -0.00416 0.00875 -0.01596 -0.00735 -1.89450 D3 -0.00126 0.00011 -0.00074 0.00039 -0.00038 -0.00164 D4 -1.88040 -0.00414 0.00808 -0.01578 -0.00783 -1.88822 D5 1.87918 0.00415 -0.00730 0.01577 0.00862 1.88781 D6 0.00126 -0.00011 0.00074 -0.00039 0.00038 0.00164 D7 0.00143 -0.00013 0.00082 -0.00045 0.00035 0.00177 D8 -1.88299 -0.00354 -0.00339 -0.01237 -0.01564 -1.89863 D9 1.89530 0.00378 0.00399 0.01344 0.01725 1.91255 D10 -0.00143 0.00013 -0.00082 0.00045 -0.00035 -0.00178 D11 1.88817 0.00378 0.00375 0.01299 0.01661 1.90478 D12 -1.88625 -0.00383 -0.00466 -0.01317 -0.01768 -1.90393 Item Value Threshold Converged? Maximum Force 0.010356 0.000450 NO RMS Force 0.004255 0.000300 NO Maximum Displacement 0.092075 0.001800 NO RMS Displacement 0.032938 0.001200 NO Predicted change in Energy=-1.741740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.745645 2.494210 0.222466 2 13 0 0.805199 -0.024924 0.221304 3 13 0 3.259351 2.426937 0.223702 4 17 0 0.209653 -0.705326 2.115474 5 17 0 3.948866 3.027731 2.111316 6 17 0 3.943048 3.029844 -1.665667 7 35 0 0.141261 -0.779245 -1.814003 8 17 0 3.137929 0.095589 0.218708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.519838 0.000000 3 Al 2.514606 3.469076 0.000000 4 Cl 3.756035 2.098929 4.763458 0.000000 5 Cl 3.756730 4.772157 2.097492 5.283696 0.000000 6 Cl 3.751711 4.768476 2.097774 6.495134 3.776988 7 Br 3.902306 2.269866 4.914705 3.930767 6.663261 8 Cl 3.387686 2.335842 2.334513 3.579663 3.582881 6 7 8 6 Cl 0.000000 7 Br 5.383749 0.000000 8 Cl 3.578958 3.725221 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.407011 0.229000 1.609603 2 13 0 1.329034 0.573472 -0.184016 3 13 0 -2.032544 -0.281615 -0.239764 4 17 0 1.738761 2.627003 -0.327673 5 17 0 -3.379230 1.316987 -0.414061 6 17 0 -2.447494 -2.337771 -0.213430 7 35 0 2.803242 -1.151568 -0.127147 8 17 0 -0.307478 0.070002 -1.772885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5367748 0.2748001 0.2381118 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 786.7569831330 Hartrees. 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= 690 LenP2D= 4090. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000687 -0.000219 -0.001534 Ang= -0.19 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40869108 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4090. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000640804 -0.000560225 0.000172701 2 13 0.008781725 0.008104090 0.002532915 3 13 -0.007410421 -0.008256260 -0.000185900 4 17 -0.001430293 -0.001174130 -0.003513639 5 17 0.001196646 0.001441937 -0.003698664 6 17 0.001288279 0.001478434 0.003757268 7 35 -0.002213549 -0.002128962 0.000771708 8 17 -0.000853191 0.001095114 0.000163609 ------------------------------------------------------------------- Cartesian Forces: Max 0.008781725 RMS 0.003741575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006364902 RMS 0.002982044 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.38D-03 DEPred=-1.74D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.1519D+00 5.8186D-01 Trust test= 1.37D+00 RLast= 1.94D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04516 0.09081 0.10453 0.10769 0.16411 Eigenvalues --- 0.16908 0.17088 0.17104 0.18115 0.18163 Eigenvalues --- 0.18227 0.18541 0.20717 0.20901 0.23426 Eigenvalues --- 0.29113 1.26775 2.72819 RFO step: Lambda=-1.15951989D-03 EMin= 4.51618135D-02 Quartic linear search produced a step of 0.54142. Iteration 1 RMS(Cart)= 0.02399695 RMS(Int)= 0.00049303 Iteration 2 RMS(Cart)= 0.00038011 RMS(Int)= 0.00029947 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76180 -0.00253 -0.05554 0.00664 -0.04908 4.71272 R2 4.75192 -0.00260 -0.05616 0.00699 -0.04934 4.70258 R3 3.96640 -0.00238 -0.00007 -0.00374 -0.00381 3.96259 R4 4.28942 0.00066 0.00767 -0.00550 0.00217 4.29159 R5 4.41410 -0.00323 0.03055 -0.02286 0.00788 4.42198 R6 3.96368 -0.00252 -0.00005 -0.00369 -0.00374 3.95995 R7 3.96422 -0.00254 0.00001 -0.00395 -0.00394 3.96027 R8 4.41159 -0.00343 0.03049 -0.02285 0.00783 4.41942 A1 1.52040 -0.00416 0.00295 -0.01809 -0.01581 1.50459 A2 1.89331 0.00097 0.00285 0.00556 0.00813 1.90144 A3 1.90258 0.00128 0.00320 0.00646 0.00938 1.91196 A4 1.54282 0.00423 0.01802 0.01228 0.03014 1.57295 A5 2.23759 -0.00621 -0.00969 -0.02937 -0.03914 2.19845 A6 1.87663 0.00162 -0.00179 0.00974 0.00758 1.88421 A7 1.88416 0.00189 -0.00250 0.01048 0.00759 1.89175 A8 1.89800 0.00105 0.00320 0.00554 0.00845 1.90645 A9 1.89406 0.00132 0.00346 0.00658 0.00973 1.90380 A10 1.54552 0.00430 0.01820 0.01225 0.03028 1.57580 A11 2.24091 -0.00636 -0.01069 -0.02938 -0.04015 2.20075 A12 1.88081 0.00166 -0.00185 0.00964 0.00741 1.88821 A13 1.87763 0.00189 -0.00175 0.01049 0.00833 1.88595 A14 1.67444 -0.00437 -0.03916 -0.00644 -0.04460 1.62984 D1 1.88249 0.00334 0.00408 0.01537 0.01972 1.90221 D2 -1.89450 -0.00351 -0.00398 -0.01559 -0.01986 -1.91436 D3 -0.00164 0.00010 -0.00021 0.00043 0.00024 -0.00140 D4 -1.88822 -0.00345 -0.00424 -0.01540 -0.01992 -1.90815 D5 1.88781 0.00348 0.00467 0.01542 0.02039 1.90820 D6 0.00164 -0.00010 0.00021 -0.00044 -0.00024 0.00140 D7 0.00177 -0.00011 0.00019 -0.00046 -0.00028 0.00149 D8 -1.89863 -0.00263 -0.00847 -0.01105 -0.01969 -1.91832 D9 1.91255 0.00282 0.00934 0.01134 0.02084 1.93339 D10 -0.00178 0.00011 -0.00019 0.00046 0.00028 -0.00149 D11 1.90478 0.00278 0.00899 0.01117 0.02034 1.92512 D12 -1.90393 -0.00284 -0.00957 -0.01132 -0.02108 -1.92501 Item Value Threshold Converged? Maximum Force 0.006365 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.050644 0.001800 NO RMS Displacement 0.024061 0.001200 NO Predicted change in Energy=-9.503827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.747050 2.493244 0.222819 2 13 0 0.825731 0.000621 0.220828 3 13 0 3.234054 2.407031 0.223706 4 17 0 0.201481 -0.701685 2.095426 5 17 0 3.945850 3.036092 2.091542 6 17 0 3.942117 3.040066 -1.644399 7 35 0 0.129940 -0.779958 -1.795125 8 17 0 3.164729 0.069406 0.218505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.493866 0.000000 3 Al 2.488498 3.404532 0.000000 4 Cl 3.743244 2.096912 4.729054 0.000000 5 Cl 3.744213 4.738016 2.095515 5.290680 0.000000 6 Cl 3.740852 4.735943 2.095687 6.479147 3.735945 7 Br 3.894455 2.271012 4.885499 3.891996 6.650533 8 Cl 3.423476 2.340010 2.338659 3.591414 3.594391 6 7 8 6 Cl 0.000000 7 Br 5.398888 0.000000 8 Cl 3.591596 3.739795 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.406085 0.230867 1.607386 2 13 0 1.299511 0.556898 -0.182590 3 13 0 -2.003312 -0.267408 -0.234682 4 17 0 1.757464 2.598380 -0.322851 5 17 0 -3.373068 1.309181 -0.405916 6 17 0 -2.469860 -2.310257 -0.202999 7 35 0 2.801256 -1.145567 -0.120380 8 17 0 -0.307570 0.064528 -1.810627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5417855 0.2745151 0.2396603 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 788.2989078522 Hartrees. Warning! Br atom 1 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= 4105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000806 0.000027 0.001624 Ang= 0.21 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41002076 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000403122 0.000403101 0.000130106 2 13 0.007745123 0.003064782 0.001681453 3 13 -0.002463336 -0.007359336 -0.000143559 4 17 -0.001026612 -0.000783044 -0.002206567 5 17 0.000789159 0.001022149 -0.002305367 6 17 0.000846134 0.001039641 0.002354611 7 35 -0.001608381 -0.001483670 0.000345229 8 17 -0.003878965 0.004096376 0.000144094 ------------------------------------------------------------------- Cartesian Forces: Max 0.007745123 RMS 0.002816703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004512770 RMS 0.001943948 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.33D-03 DEPred=-9.50D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1519D+00 3.8019D-01 Trust test= 1.40D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04668 0.08025 0.10318 0.10778 0.15571 Eigenvalues --- 0.16642 0.17088 0.17098 0.18375 0.18418 Eigenvalues --- 0.18457 0.18919 0.19885 0.20463 0.20746 Eigenvalues --- 0.28687 1.26352 2.71771 RFO step: Lambda=-6.17120905D-04 EMin= 4.66824371D-02 Quartic linear search produced a step of 0.74836. Iteration 1 RMS(Cart)= 0.02385450 RMS(Int)= 0.00051726 Iteration 2 RMS(Cart)= 0.00040846 RMS(Int)= 0.00028728 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71272 -0.00037 -0.03673 0.01061 -0.02618 4.68655 R2 4.70258 -0.00036 -0.03692 0.01106 -0.02592 4.67666 R3 3.96259 -0.00140 -0.00285 -0.00134 -0.00419 3.95840 R4 4.29159 0.00070 0.00162 0.00769 0.00931 4.30091 R5 4.42198 -0.00432 0.00589 -0.03134 -0.02539 4.39659 R6 3.95995 -0.00148 -0.00280 -0.00131 -0.00411 3.95584 R7 3.96027 -0.00150 -0.00295 -0.00147 -0.00442 3.95585 R8 4.41942 -0.00451 0.00586 -0.03134 -0.02542 4.39401 A1 1.50459 -0.00195 -0.01183 -0.00699 -0.01882 1.48577 A2 1.90144 0.00081 0.00608 0.00397 0.00962 1.91106 A3 1.91196 0.00106 0.00702 0.00492 0.01149 1.92345 A4 1.57295 0.00108 0.02255 -0.00246 0.01983 1.59279 A5 2.19845 -0.00420 -0.02929 -0.01872 -0.04802 2.15043 A6 1.88421 0.00139 0.00567 0.00833 0.01362 1.89782 A7 1.89175 0.00162 0.00568 0.00955 0.01480 1.90655 A8 1.90645 0.00086 0.00633 0.00404 0.00993 1.91638 A9 1.90380 0.00105 0.00728 0.00473 0.01155 1.91535 A10 1.57580 0.00112 0.02266 -0.00255 0.01985 1.59565 A11 2.20075 -0.00423 -0.03005 -0.01822 -0.04828 2.15248 A12 1.88821 0.00140 0.00554 0.00837 0.01351 1.90172 A13 1.88595 0.00156 0.00623 0.00898 0.01478 1.90074 A14 1.62984 -0.00025 -0.03338 0.01200 -0.02086 1.60898 D1 1.90221 0.00205 0.01476 0.00892 0.02398 1.92618 D2 -1.91436 -0.00219 -0.01486 -0.00944 -0.02464 -1.93900 D3 -0.00140 0.00008 0.00018 0.00047 0.00068 -0.00073 D4 -1.90815 -0.00211 -0.01491 -0.00897 -0.02419 -1.93233 D5 1.90820 0.00213 0.01526 0.00876 0.02436 1.93256 D6 0.00140 -0.00008 -0.00018 -0.00047 -0.00068 0.00073 D7 0.00149 -0.00009 -0.00021 -0.00049 -0.00072 0.00077 D8 -1.91832 -0.00148 -0.01474 -0.00484 -0.01993 -1.93825 D9 1.93339 0.00163 0.01560 0.00508 0.02104 1.95443 D10 -0.00149 0.00009 0.00021 0.00049 0.00072 -0.00077 D11 1.92512 0.00157 0.01522 0.00494 0.02051 1.94563 D12 -1.92501 -0.00161 -0.01577 -0.00475 -0.02090 -1.94591 Item Value Threshold Converged? Maximum Force 0.004513 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.050319 0.001800 NO RMS Displacement 0.023981 0.001200 NO Predicted change in Energy=-6.238176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.744764 2.496458 0.223764 2 13 0 0.846530 0.018536 0.220311 3 13 0 3.217154 2.387647 0.223971 4 17 0 0.188456 -0.710736 2.070406 5 17 0 3.955951 3.049881 2.067257 6 17 0 3.954481 3.055805 -1.617772 7 35 0 0.110932 -0.795644 -1.773659 8 17 0 3.172683 0.062869 0.219022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.480014 0.000000 3 Al 2.474783 3.351502 0.000000 4 Cl 3.742414 2.094696 4.709810 0.000000 5 Cl 3.743856 4.718979 2.093341 5.323182 0.000000 6 Cl 3.742513 4.718359 2.093347 6.478613 3.685034 7 Br 3.902484 2.275941 4.875704 3.845784 6.657692 8 Cl 3.437611 2.326576 2.325209 3.596068 3.598850 6 7 8 6 Cl 0.000000 7 Br 5.443421 0.000000 8 Cl 3.597594 3.752618 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.407443 0.236289 1.609833 2 13 0 1.275089 0.536873 -0.187166 3 13 0 -1.982247 -0.250481 -0.236136 4 17 0 1.795132 2.561203 -0.326426 5 17 0 -3.376297 1.301793 -0.406865 6 17 0 -2.514041 -2.274767 -0.196614 7 35 0 2.809683 -1.142376 -0.116076 8 17 0 -0.309813 0.058238 -1.821776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5489943 0.2722873 0.2398031 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 790.1053247522 Hartrees. Warning! Br atom 1 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= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.74D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001413 0.000097 0.002726 Ang= 0.35 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41081977 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000761699 0.000667010 0.000044999 2 13 0.003971870 -0.000643059 0.000026589 3 13 0.000767907 -0.004020104 -0.000061515 4 17 -0.000471470 -0.000364255 -0.000681891 5 17 0.000348522 0.000449282 -0.000661177 6 17 0.000369294 0.000447032 0.000682782 7 35 -0.000480583 -0.000398623 0.000584177 8 17 -0.003743841 0.003862717 0.000066036 ------------------------------------------------------------------- Cartesian Forces: Max 0.004020104 RMS 0.001658652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003234781 RMS 0.001055854 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -7.99D-04 DEPred=-6.24D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.1519D+00 3.5904D-01 Trust test= 1.28D+00 RLast= 1.20D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04792 0.06192 0.10246 0.10781 0.13352 Eigenvalues --- 0.16403 0.17088 0.17098 0.18564 0.18614 Eigenvalues --- 0.18643 0.18749 0.19233 0.20234 0.20605 Eigenvalues --- 0.29119 1.25908 2.71001 RFO step: Lambda=-2.60759902D-04 EMin= 4.79216761D-02 Quartic linear search produced a step of 0.42664. Iteration 1 RMS(Cart)= 0.01581733 RMS(Int)= 0.00014746 Iteration 2 RMS(Cart)= 0.00014286 RMS(Int)= 0.00008536 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68655 0.00078 -0.01117 0.01924 0.00807 4.69462 R2 4.67666 0.00088 -0.01106 0.01966 0.00860 4.68526 R3 3.95840 -0.00033 -0.00179 0.00027 -0.00152 3.95688 R4 4.30091 -0.00021 0.00397 -0.00378 0.00019 4.30110 R5 4.39659 -0.00312 -0.01083 -0.02321 -0.03403 4.36256 R6 3.95584 -0.00032 -0.00175 0.00040 -0.00135 3.95449 R7 3.95585 -0.00033 -0.00189 0.00035 -0.00154 3.95431 R8 4.39401 -0.00323 -0.01084 -0.02319 -0.03403 4.35997 A1 1.48577 -0.00009 -0.00803 -0.00246 -0.01043 1.47534 A2 1.91106 0.00051 0.00411 0.00143 0.00540 1.91646 A3 1.92345 0.00061 0.00490 0.00161 0.00636 1.92981 A4 1.59279 -0.00085 0.00846 -0.00712 0.00126 1.59404 A5 2.15043 -0.00167 -0.02049 -0.00542 -0.02590 2.12453 A6 1.89782 0.00078 0.00581 0.00429 0.01000 1.90783 A7 1.90655 0.00088 0.00631 0.00497 0.01116 1.91771 A8 1.91638 0.00051 0.00424 0.00125 0.00535 1.92173 A9 1.91535 0.00058 0.00493 0.00143 0.00622 1.92157 A10 1.59565 -0.00084 0.00847 -0.00724 0.00115 1.59680 A11 2.15248 -0.00157 -0.02060 -0.00457 -0.02516 2.12732 A12 1.90172 0.00076 0.00576 0.00420 0.00986 1.91158 A13 1.90074 0.00081 0.00631 0.00438 0.01057 1.91131 A14 1.60898 0.00177 -0.00890 0.01682 0.00802 1.61700 D1 1.92618 0.00063 0.01023 0.00231 0.01262 1.93880 D2 -1.93900 -0.00068 -0.01051 -0.00252 -0.01313 -1.95213 D3 -0.00073 0.00003 0.00029 0.00023 0.00053 -0.00020 D4 -1.93233 -0.00060 -0.01032 -0.00210 -0.01250 -1.94483 D5 1.93256 0.00060 0.01039 0.00187 0.01235 1.94491 D6 0.00073 -0.00003 -0.00029 -0.00023 -0.00053 0.00020 D7 0.00077 -0.00003 -0.00031 -0.00024 -0.00056 0.00021 D8 -1.93825 -0.00039 -0.00850 0.00022 -0.00840 -1.94665 D9 1.95443 0.00044 0.00898 -0.00044 0.00867 1.96310 D10 -0.00077 0.00003 0.00031 0.00024 0.00056 -0.00022 D11 1.94563 0.00039 0.00875 -0.00049 0.00838 1.95401 D12 -1.94591 -0.00040 -0.00892 0.00073 -0.00831 -1.95422 Item Value Threshold Converged? Maximum Force 0.003235 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.029878 0.001800 NO RMS Displacement 0.015822 0.001200 NO Predicted change in Energy=-2.124289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.739572 2.502010 0.224062 2 13 0 0.854678 0.020400 0.219395 3 13 0 3.215917 2.380309 0.223988 4 17 0 0.179464 -0.724594 2.056091 5 17 0 3.969576 3.058675 2.054536 6 17 0 3.969457 3.065740 -1.603866 7 35 0 0.099660 -0.811455 -1.760083 8 17 0 3.162629 0.073731 0.219177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.484283 0.000000 3 Al 2.479334 3.338359 0.000000 4 Cl 3.752469 2.093892 4.713498 0.000000 5 Cl 3.754123 4.722442 2.092628 5.355192 0.000000 6 Cl 3.753834 4.722312 2.092531 6.490451 3.658409 7 Br 3.914763 2.276041 4.882105 3.817996 6.671243 8 Cl 3.430419 2.308568 2.307199 3.593168 3.595776 6 7 8 6 Cl 0.000000 7 Br 5.480180 0.000000 8 Cl 3.595354 3.752706 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.408963 0.241110 1.616009 2 13 0 1.269986 0.524354 -0.193015 3 13 0 -1.979200 -0.240570 -0.241257 4 17 0 1.827289 2.537730 -0.334820 5 17 0 -3.382722 1.301838 -0.415014 6 17 0 -2.548801 -2.253609 -0.197481 7 35 0 2.817103 -1.143258 -0.116444 8 17 0 -0.311362 0.054394 -1.807935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533833 0.2701235 0.2390317 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 790.9981593434 Hartrees. Warning! Br atom 1 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= 5.70D-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= 0.999997 0.001052 0.000097 0.002247 Ang= 0.28 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41107193 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 35 0.000077836 -0.000145672 0.000005530 2 13 0.000663250 -0.000524145 -0.000199075 3 13 0.000562722 -0.000747302 0.000005573 4 17 -0.000104093 -0.000108527 0.000051129 5 17 0.000086180 0.000082365 0.000073073 6 17 0.000092647 0.000072728 -0.000080519 7 35 -0.000044977 -0.000053496 0.000123814 8 17 -0.001333562 0.001424050 0.000020474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424050 RMS 0.000480832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157996 RMS 0.000395549 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -2.52D-04 DEPred=-2.12D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 2.1519D+00 2.2124D-01 Trust test= 1.19D+00 RLast= 7.37D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04371 0.06160 0.10016 0.10759 0.10864 Eigenvalues --- 0.16329 0.17088 0.17098 0.18592 0.18642 Eigenvalues --- 0.18655 0.18682 0.19243 0.20161 0.20566 Eigenvalues --- 0.29109 1.25724 2.70923 RFO step: Lambda=-3.00049955D-05 EMin= 4.37092965D-02 Quartic linear search produced a step of 0.23944. Iteration 1 RMS(Cart)= 0.00541383 RMS(Int)= 0.00001470 Iteration 2 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69462 0.00018 0.00193 0.00094 0.00286 4.69748 R2 4.68526 0.00024 0.00206 0.00102 0.00307 4.68834 R3 3.95688 0.00012 -0.00036 0.00105 0.00069 3.95757 R4 4.30110 -0.00007 0.00005 0.00027 0.00031 4.30141 R5 4.36256 -0.00084 -0.00815 -0.00440 -0.01254 4.35002 R6 3.95449 0.00012 -0.00032 0.00101 0.00069 3.95518 R7 3.95431 0.00013 -0.00037 0.00107 0.00070 3.95501 R8 4.35997 -0.00092 -0.00815 -0.00442 -0.01256 4.34741 A1 1.47534 0.00056 -0.00250 0.00438 0.00186 1.47720 A2 1.91646 0.00022 0.00129 -0.00002 0.00126 1.91773 A3 1.92981 0.00025 0.00152 0.00001 0.00153 1.93134 A4 1.59404 -0.00086 0.00030 -0.00597 -0.00568 1.58837 A5 2.12453 -0.00024 -0.00620 0.00331 -0.00290 2.12163 A6 1.90783 0.00022 0.00239 -0.00003 0.00236 1.91018 A7 1.91771 0.00026 0.00267 0.00018 0.00285 1.92056 A8 1.92173 0.00020 0.00128 -0.00008 0.00120 1.92293 A9 1.92157 0.00021 0.00149 -0.00020 0.00129 1.92286 A10 1.59680 -0.00086 0.00028 -0.00600 -0.00573 1.59107 A11 2.12732 -0.00014 -0.00602 0.00382 -0.00221 2.12511 A12 1.91158 0.00020 0.00236 -0.00006 0.00229 1.91387 A13 1.91131 0.00020 0.00253 -0.00018 0.00235 1.91366 A14 1.61700 0.00116 0.00192 0.00760 0.00955 1.62655 D1 1.93880 -0.00006 0.00302 -0.00240 0.00063 1.93943 D2 -1.95213 0.00003 -0.00314 0.00228 -0.00087 -1.95300 D3 -0.00020 0.00001 0.00013 0.00000 0.00013 -0.00007 D4 -1.94483 0.00009 -0.00299 0.00250 -0.00049 -1.94532 D5 1.94491 -0.00010 0.00296 -0.00265 0.00031 1.94522 D6 0.00020 -0.00001 -0.00013 0.00000 -0.00013 0.00007 D7 0.00021 -0.00001 -0.00013 0.00000 -0.00014 0.00008 D8 -1.94665 0.00006 -0.00201 0.00233 0.00032 -1.94633 D9 1.96310 -0.00004 0.00208 -0.00236 -0.00028 1.96282 D10 -0.00022 0.00001 0.00013 0.00000 0.00014 -0.00008 D11 1.95401 -0.00008 0.00201 -0.00245 -0.00044 1.95356 D12 -1.95422 0.00008 -0.00199 0.00260 0.00061 -1.95361 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.015357 0.001800 NO RMS Displacement 0.005406 0.001200 NO Predicted change in Energy=-2.507543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.740801 2.500900 0.224103 2 13 0 0.853759 0.017674 0.219109 3 13 0 3.218887 2.381512 0.224036 4 17 0 0.177039 -0.729609 2.054737 5 17 0 3.974379 3.060961 2.053843 6 17 0 3.974454 3.068141 -1.602957 7 35 0 0.096837 -0.816619 -1.758803 8 17 0 3.154795 0.081857 0.219233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.485798 0.000000 3 Al 2.480961 3.343887 0.000000 4 Cl 3.755694 2.094257 4.720527 0.000000 5 Cl 3.757346 4.729282 2.092991 5.365465 0.000000 6 Cl 3.757183 4.729060 2.092903 6.497845 3.656807 7 Br 3.918232 2.276206 4.889467 3.815375 6.678865 8 Cl 3.417479 2.301931 2.300553 3.590903 3.593407 6 7 8 6 Cl 0.000000 7 Br 5.491044 0.000000 8 Cl 3.593064 3.751133 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.409395 0.241340 1.614618 2 13 0 1.272657 0.522788 -0.193884 3 13 0 -1.982899 -0.239170 -0.242358 4 17 0 1.835263 2.535034 -0.336207 5 17 0 -3.386377 1.303696 -0.416793 6 17 0 -2.557324 -2.251238 -0.199185 7 35 0 2.820406 -1.144474 -0.117560 8 17 0 -0.312281 0.055016 -1.796396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547011 0.2695694 0.2384691 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 791.0915229289 Hartrees. Warning! Br atom 1 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= 5.75D-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 -0.000017 -0.000005 0.000484 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109796 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 35 -0.000056868 0.000000475 -0.000002052 2 13 -0.000263887 -0.000123981 -0.000122521 3 13 0.000166622 0.000197192 0.000010180 4 17 -0.000018072 -0.000046765 -0.000012541 5 17 0.000029231 0.000005092 -0.000006599 6 17 0.000032141 -0.000007687 0.000000419 7 35 0.000022790 -0.000010740 0.000126530 8 17 0.000088044 -0.000013585 0.000006584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263887 RMS 0.000091132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184734 RMS 0.000088642 Search for a local minimum. Step number 18 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.60D-05 DEPred=-2.51D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 2.1519D+00 6.9775D-02 Trust test= 1.04D+00 RLast= 2.33D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04764 0.05952 0.10150 0.10416 0.10779 Eigenvalues --- 0.16356 0.17088 0.17098 0.18491 0.18553 Eigenvalues --- 0.18617 0.18643 0.19129 0.20188 0.20584 Eigenvalues --- 0.28264 1.25752 2.71063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-5.80293600D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04829 -0.04829 Iteration 1 RMS(Cart)= 0.00092710 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69748 0.00008 0.00014 0.00173 0.00187 4.69935 R2 4.68834 0.00014 0.00015 0.00177 0.00192 4.69025 R3 3.95757 0.00001 0.00003 -0.00009 -0.00005 3.95752 R4 4.30141 -0.00011 0.00002 -0.00105 -0.00103 4.30037 R5 4.35002 0.00018 -0.00061 0.00099 0.00039 4.35041 R6 3.95518 0.00001 0.00003 -0.00013 -0.00010 3.95508 R7 3.95501 0.00001 0.00003 -0.00012 -0.00009 3.95492 R8 4.34741 0.00011 -0.00061 0.00097 0.00036 4.34777 A1 1.47720 0.00017 0.00009 0.00041 0.00050 1.47769 A2 1.91773 0.00009 0.00006 0.00021 0.00027 1.91800 A3 1.93134 0.00010 0.00007 0.00027 0.00034 1.93168 A4 1.58837 -0.00018 -0.00027 -0.00059 -0.00087 1.58750 A5 2.12163 -0.00011 -0.00014 0.00013 -0.00001 2.12163 A6 1.91018 0.00003 0.00011 -0.00016 -0.00004 1.91014 A7 1.92056 0.00005 0.00014 -0.00006 0.00008 1.92063 A8 1.92293 0.00008 0.00006 0.00019 0.00024 1.92317 A9 1.92286 0.00008 0.00006 0.00015 0.00021 1.92306 A10 1.59107 -0.00018 -0.00028 -0.00060 -0.00088 1.59020 A11 2.12511 -0.00004 -0.00011 0.00042 0.00031 2.12543 A12 1.91387 0.00002 0.00011 -0.00019 -0.00008 1.91379 A13 1.91366 0.00001 0.00011 -0.00025 -0.00014 1.91352 A14 1.62655 0.00018 0.00046 0.00079 0.00125 1.62779 D1 1.93943 -0.00002 0.00003 -0.00037 -0.00034 1.93909 D2 -1.95300 0.00001 -0.00004 0.00027 0.00023 -1.95278 D3 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D4 -1.94532 0.00004 -0.00002 0.00041 0.00039 -1.94494 D5 1.94522 -0.00005 0.00002 -0.00049 -0.00048 1.94475 D6 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00006 D7 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D8 -1.94633 -0.00003 0.00002 0.00002 0.00004 -1.94629 D9 1.96282 0.00004 -0.00001 0.00003 0.00002 1.96284 D10 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D11 1.95356 0.00002 -0.00002 -0.00006 -0.00009 1.95348 D12 -1.95361 -0.00001 0.00003 0.00012 0.00015 -1.95345 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002007 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-7.026188D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.740473 2.501261 0.224062 2 13 0 0.852881 0.017019 0.218969 3 13 0 3.219604 2.382459 0.224051 4 17 0 0.176657 -0.730672 2.054582 5 17 0 3.975300 3.061212 2.053972 6 17 0 3.975388 3.068391 -1.603060 7 35 0 0.096569 -0.817510 -1.758448 8 17 0 3.154080 0.082654 0.219173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.486789 0.000000 3 Al 2.481976 3.346148 0.000000 4 Cl 3.756871 2.094229 4.722494 0.000000 5 Cl 3.758486 4.731157 2.092939 5.367315 0.000000 6 Cl 3.758283 4.730826 2.092856 6.499352 3.657039 7 Br 3.919082 2.275660 4.891160 3.814860 6.680089 8 Cl 3.416897 2.302135 2.300743 3.590998 3.593424 6 7 8 6 Cl 0.000000 7 Br 5.492687 0.000000 8 Cl 3.593008 3.750954 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.409498 0.241519 1.615073 2 13 0 1.273807 0.522499 -0.193698 3 13 0 -1.984185 -0.238971 -0.242263 4 17 0 1.836909 2.534519 -0.336820 5 17 0 -3.386918 1.304406 -0.417526 6 17 0 -2.558769 -2.250955 -0.199562 7 35 0 2.820758 -1.144778 -0.117796 8 17 0 -0.312349 0.054865 -1.795339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546982 0.2694251 0.2383612 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 790.9905387236 Hartrees. Warning! Br atom 1 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 0.000030 0.000005 0.000111 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109885 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= 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 35 0.000030777 -0.000078458 -0.000000905 2 13 -0.000157014 0.000060629 -0.000014054 3 13 0.000009005 0.000116094 0.000008624 4 17 -0.000023346 -0.000036490 -0.000007582 5 17 0.000025392 0.000017947 -0.000007177 6 17 0.000028741 0.000006141 0.000001157 7 35 -0.000024117 -0.000048548 0.000012495 8 17 0.000110562 -0.000037315 0.000007441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157014 RMS 0.000053947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153395 RMS 0.000054846 Search for a local minimum. Step number 19 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -8.93D-07 DEPred=-7.03D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.59D-03 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05764 0.06314 0.09838 0.10710 0.10778 Eigenvalues --- 0.14066 0.16439 0.17088 0.17102 0.18547 Eigenvalues --- 0.18611 0.18640 0.19028 0.20198 0.20409 Eigenvalues --- 0.21840 1.25690 2.70925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.70467300D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42561 -0.41947 -0.00614 Iteration 1 RMS(Cart)= 0.00099810 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69935 -0.00003 0.00081 -0.00075 0.00006 4.69941 R2 4.69025 0.00002 0.00084 -0.00071 0.00012 4.69038 R3 3.95752 0.00001 -0.00002 0.00005 0.00003 3.95755 R4 4.30037 0.00002 -0.00044 0.00037 -0.00006 4.30031 R5 4.35041 0.00015 0.00009 0.00063 0.00072 4.35112 R6 3.95508 0.00001 -0.00004 0.00001 -0.00002 3.95506 R7 3.95492 0.00001 -0.00003 0.00002 -0.00001 3.95491 R8 4.34777 0.00008 0.00008 0.00060 0.00067 4.34845 A1 1.47769 0.00012 0.00022 0.00070 0.00092 1.47862 A2 1.91800 0.00006 0.00012 0.00035 0.00048 1.91848 A3 1.93168 0.00007 0.00015 0.00047 0.00063 1.93231 A4 1.58750 -0.00010 -0.00040 -0.00044 -0.00085 1.58665 A5 2.12163 -0.00009 -0.00002 -0.00062 -0.00064 2.12098 A6 1.91014 0.00003 0.00000 0.00009 0.00009 1.91023 A7 1.92063 0.00004 0.00005 0.00022 0.00027 1.92090 A8 1.92317 0.00005 0.00011 0.00035 0.00046 1.92363 A9 1.92306 0.00005 0.00010 0.00033 0.00043 1.92349 A10 1.59020 -0.00010 -0.00041 -0.00044 -0.00085 1.58935 A11 2.12543 -0.00005 0.00012 -0.00036 -0.00024 2.12518 A12 1.91379 0.00002 -0.00002 0.00008 0.00006 1.91385 A13 1.91352 0.00002 -0.00005 0.00003 -0.00002 1.91350 A14 1.62779 0.00008 0.00059 0.00018 0.00077 1.62857 D1 1.93909 0.00000 -0.00014 -0.00001 -0.00015 1.93895 D2 -1.95278 -0.00002 0.00009 -0.00012 -0.00003 -1.95280 D3 -0.00006 0.00000 0.00000 0.00001 0.00002 -0.00004 D4 -1.94494 0.00000 0.00016 0.00002 0.00018 -1.94475 D5 1.94475 -0.00002 -0.00020 -0.00011 -0.00031 1.94444 D6 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00004 D7 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D8 -1.94629 -0.00003 0.00002 -0.00024 -0.00022 -1.94651 D9 1.96284 0.00004 0.00001 0.00035 0.00036 1.96320 D10 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D11 1.95348 0.00002 -0.00004 0.00023 0.00019 1.95367 D12 -1.95345 -0.00002 0.00007 -0.00017 -0.00010 -1.95356 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002267 0.001800 NO RMS Displacement 0.000998 0.001200 YES Predicted change in Energy=-3.709772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.740824 2.501014 0.224072 2 13 0 0.852109 0.016689 0.218849 3 13 0 3.220075 2.383375 0.224112 4 17 0 0.175938 -0.731720 2.054205 5 17 0 3.976285 3.061887 2.053896 6 17 0 3.976386 3.069040 -1.602874 7 35 0 0.095671 -0.818710 -1.758114 8 17 0 3.153663 0.083239 0.219154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.486822 0.000000 3 Al 2.482041 3.347909 0.000000 4 Cl 3.757533 2.094243 4.724386 0.000000 5 Cl 3.759128 4.732981 2.092926 5.369739 0.000000 6 Cl 3.758889 4.732508 2.092850 6.501031 3.656777 7 Br 3.919930 2.275626 4.893309 3.814156 6.682037 8 Cl 3.415766 2.302516 2.301100 3.591437 3.593790 6 7 8 6 Cl 0.000000 7 Br 5.495329 0.000000 8 Cl 3.593281 3.751588 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.409647 0.241574 1.614727 2 13 0 1.274578 0.522156 -0.193296 3 13 0 -1.985376 -0.238658 -0.241879 4 17 0 1.838757 2.533849 -0.336994 5 17 0 -3.387833 1.304888 -0.417715 6 17 0 -2.560696 -2.250436 -0.199694 7 35 0 2.821672 -1.144963 -0.117885 8 17 0 -0.312610 0.054823 -1.794549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548917 0.2692503 0.2382189 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 790.8866901177 Hartrees. Warning! Br atom 1 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= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000000 0.000104 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109931 A.U. after 6 cycles NFock= 6 Conv=0.94D-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 35 -0.000008471 -0.000038408 -0.000002602 2 13 -0.000069950 0.000069721 0.000001970 3 13 -0.000008399 0.000021059 0.000005661 4 17 -0.000017588 -0.000014909 -0.000004855 5 17 0.000009874 0.000019604 -0.000005998 6 17 0.000013496 0.000009081 0.000000858 7 35 -0.000018972 -0.000029738 -0.000000417 8 17 0.000100010 -0.000036410 0.000005384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100010 RMS 0.000032785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101024 RMS 0.000025821 Search for a local minimum. Step number 20 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -4.60D-07 DEPred=-3.71D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.42D-03 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05113 0.06136 0.07954 0.10773 0.11187 Eigenvalues --- 0.12074 0.16518 0.17088 0.17102 0.18548 Eigenvalues --- 0.18605 0.18641 0.19043 0.20121 0.20236 Eigenvalues --- 0.21095 1.25639 2.70711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-6.83039119D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64976 -0.82954 0.14798 0.03180 Iteration 1 RMS(Cart)= 0.00059641 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69941 -0.00003 -0.00039 0.00016 -0.00023 4.69918 R2 4.69038 0.00002 -0.00036 0.00020 -0.00016 4.69022 R3 3.95755 0.00001 0.00001 0.00002 0.00003 3.95757 R4 4.30031 0.00002 0.00013 -0.00003 0.00010 4.30041 R5 4.35112 0.00010 0.00080 -0.00001 0.00079 4.35191 R6 3.95506 0.00001 -0.00002 0.00003 0.00001 3.95507 R7 3.95491 0.00001 -0.00001 0.00003 0.00002 3.95493 R8 4.34845 0.00004 0.00077 -0.00003 0.00074 4.34919 A1 1.47862 0.00003 0.00045 -0.00014 0.00032 1.47893 A2 1.91848 0.00001 0.00022 0.00007 0.00029 1.91876 A3 1.93231 0.00002 0.00030 0.00011 0.00041 1.93271 A4 1.58665 -0.00001 -0.00021 0.00010 -0.00011 1.58654 A5 2.12098 -0.00005 -0.00033 -0.00043 -0.00076 2.12022 A6 1.91023 0.00001 -0.00001 0.00014 0.00012 1.91035 A7 1.92090 0.00002 0.00007 0.00018 0.00025 1.92115 A8 1.92363 0.00001 0.00022 0.00006 0.00027 1.92391 A9 1.92349 0.00001 0.00020 0.00005 0.00025 1.92374 A10 1.58935 -0.00001 -0.00021 0.00010 -0.00012 1.58923 A11 2.12518 -0.00003 -0.00014 -0.00036 -0.00050 2.12468 A12 1.91385 0.00002 -0.00002 0.00016 0.00014 1.91399 A13 1.91350 0.00001 -0.00006 0.00013 0.00007 1.91357 A14 1.62857 -0.00001 -0.00002 -0.00007 -0.00009 1.62848 D1 1.93895 0.00002 -0.00006 0.00020 0.00015 1.93909 D2 -1.95280 -0.00002 -0.00003 -0.00025 -0.00028 -1.95308 D3 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00003 D4 -1.94475 -0.00002 0.00006 -0.00022 -0.00016 -1.94491 D5 1.94444 0.00001 -0.00012 0.00018 0.00006 1.94450 D6 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00003 D7 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00003 D8 -1.94651 -0.00002 -0.00016 -0.00014 -0.00030 -1.94681 D9 1.96320 0.00002 0.00024 0.00018 0.00042 1.96362 D10 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00003 D11 1.95367 0.00001 0.00015 0.00013 0.00029 1.95396 D12 -1.95356 -0.00001 -0.00011 -0.00010 -0.00022 -1.95378 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.135142D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4868 -DE/DX = 0.0 ! ! R2 R(1,3) 2.482 -DE/DX = 0.0 ! ! R3 R(2,4) 2.0942 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2756 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3025 -DE/DX = 0.0001 ! ! R6 R(3,5) 2.0929 -DE/DX = 0.0 ! ! R7 R(3,6) 2.0929 -DE/DX = 0.0 ! ! R8 R(3,8) 2.3011 -DE/DX = 0.0 ! ! A1 A(2,1,3) 84.7185 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.9206 -DE/DX = 0.0 ! ! A3 A(1,2,7) 110.7131 -DE/DX = 0.0 ! ! A4 A(1,2,8) 90.9086 -DE/DX = 0.0 ! ! A5 A(4,2,7) 121.5233 -DE/DX = -0.0001 ! ! A6 A(4,2,8) 109.4479 -DE/DX = 0.0 ! ! A7 A(7,2,8) 110.0595 -DE/DX = 0.0 ! ! A8 A(1,3,5) 110.216 -DE/DX = 0.0 ! ! A9 A(1,3,6) 110.208 -DE/DX = 0.0 ! ! A10 A(1,3,8) 91.0628 -DE/DX = 0.0 ! ! A11 A(5,3,6) 121.7641 -DE/DX = 0.0 ! ! A12 A(5,3,8) 109.6558 -DE/DX = 0.0 ! ! A13 A(6,3,8) 109.6354 -DE/DX = 0.0 ! ! A14 A(2,8,3) 93.3101 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 111.0934 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -111.8873 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) -0.0026 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) -111.4262 -DE/DX = 0.0 ! ! D5 D(2,1,3,6) 111.408 -DE/DX = 0.0 ! ! D6 D(2,1,3,8) 0.0026 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 0.0028 -DE/DX = 0.0 ! ! D8 D(4,2,8,3) -111.5266 -DE/DX = 0.0 ! ! D9 D(7,2,8,3) 112.4832 -DE/DX = 0.0 ! ! D10 D(1,3,8,2) -0.0028 -DE/DX = 0.0 ! ! D11 D(5,3,8,2) 111.9369 -DE/DX = 0.0 ! ! D12 D(6,3,8,2) -111.9306 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.740824 2.501014 0.224072 2 13 0 0.852109 0.016689 0.218849 3 13 0 3.220075 2.383375 0.224112 4 17 0 0.175938 -0.731720 2.054205 5 17 0 3.976285 3.061887 2.053896 6 17 0 3.976386 3.069040 -1.602874 7 35 0 0.095671 -0.818710 -1.758114 8 17 0 3.153663 0.083239 0.219154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.486822 0.000000 3 Al 2.482041 3.347909 0.000000 4 Cl 3.757533 2.094243 4.724386 0.000000 5 Cl 3.759128 4.732981 2.092926 5.369739 0.000000 6 Cl 3.758889 4.732508 2.092850 6.501031 3.656777 7 Br 3.919930 2.275626 4.893309 3.814156 6.682037 8 Cl 3.415766 2.302516 2.301100 3.591437 3.593790 6 7 8 6 Cl 0.000000 7 Br 5.495329 0.000000 8 Cl 3.593281 3.751588 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.409647 0.241574 1.614727 2 13 0 1.274578 0.522156 -0.193296 3 13 0 -1.985376 -0.238658 -0.241879 4 17 0 1.838757 2.533849 -0.336994 5 17 0 -3.387833 1.304888 -0.417715 6 17 0 -2.560696 -2.250436 -0.199694 7 35 0 2.821672 -1.144963 -0.117885 8 17 0 -0.312610 0.054823 -1.794549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548917 0.2692503 0.2382189 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59196-101.53750-101.53707-101.53700 -56.16137 Alpha occ. eigenvalues -- -56.16104 -9.52765 -9.47127 -9.47083 -9.47078 Alpha occ. eigenvalues -- -7.28577 -7.28468 -7.28131 -7.23091 -7.23047 Alpha occ. eigenvalues -- -7.23042 -7.22622 -7.22601 -7.22579 -7.22573 Alpha occ. eigenvalues -- -7.22558 -7.22553 -4.25039 -4.24902 -2.80432 Alpha occ. eigenvalues -- -2.80357 -2.80319 -2.80230 -2.80173 -2.80025 Alpha occ. eigenvalues -- -0.90109 -0.84316 -0.83839 -0.83123 -0.82854 Alpha occ. eigenvalues -- -0.77972 -0.50594 -0.49658 -0.44596 -0.43212 Alpha occ. eigenvalues -- -0.42674 -0.40574 -0.39827 -0.39196 -0.38526 Alpha occ. eigenvalues -- -0.36602 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32219 -0.31884 Alpha virt. eigenvalues -- -0.06706 -0.05426 -0.03097 0.01308 0.01842 Alpha virt. eigenvalues -- 0.02909 0.02980 0.04928 0.08648 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15642 0.17580 0.18227 Alpha virt. eigenvalues -- 0.20599 0.29661 0.32480 0.33237 0.33571 Alpha virt. eigenvalues -- 0.33703 0.34490 0.36734 0.39390 0.39701 Alpha virt. eigenvalues -- 0.43024 0.43555 0.44025 0.46703 0.47130 Alpha virt. eigenvalues -- 0.49451 0.50942 0.51700 0.53548 0.53898 Alpha virt. eigenvalues -- 0.56057 0.57063 0.58867 0.59652 0.60953 Alpha virt. eigenvalues -- 0.61456 0.62799 0.64021 0.64568 0.65284 Alpha virt. eigenvalues -- 0.66670 0.68800 0.74480 0.81034 0.82834 Alpha virt. eigenvalues -- 0.83897 0.85055 0.85180 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85965 0.87232 0.91803 0.92487 0.93953 Alpha virt. eigenvalues -- 0.96252 0.97552 1.00928 1.05265 1.09494 Alpha virt. eigenvalues -- 1.23109 1.24796 1.27597 19.27207 19.58456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.802810 0.216691 0.220415 -0.017844 -0.017802 -0.017891 2 Al 0.216691 11.308516 -0.041182 0.413515 -0.004088 -0.004019 3 Al 0.220415 -0.041182 11.287598 -0.004826 0.418383 0.417761 4 Cl -0.017844 0.413515 -0.004826 16.829357 0.000043 -0.000002 5 Cl -0.017802 -0.004088 0.418383 0.000043 16.823054 -0.017277 6 Cl -0.017891 -0.004019 0.417761 -0.000002 -0.017277 16.822846 7 Br -0.017980 0.443715 -0.002373 -0.017177 -0.000002 0.000021 8 Cl -0.048835 0.191632 0.196527 -0.018504 -0.018363 -0.018476 7 8 1 Br -0.017980 -0.048835 2 Al 0.443715 0.191632 3 Al -0.002373 0.196527 4 Cl -0.017177 -0.018504 5 Cl -0.000002 -0.018363 6 Cl 0.000021 -0.018476 7 Br 6.761980 -0.018386 8 Cl -0.018386 16.896487 Mulliken charges: 1 1 Br -0.119565 2 Al 0.475221 3 Al 0.507698 4 Cl -0.184563 5 Cl -0.183947 6 Cl -0.182962 7 Br -0.149798 8 Cl -0.162082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.119565 2 Al 0.475221 3 Al 0.507698 4 Cl -0.184563 5 Cl -0.183947 6 Cl -0.182962 7 Br -0.149798 8 Cl -0.162082 Electronic spatial extent (au): = 3151.7502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1130 Y= 0.0667 Z= -0.0455 Tot= 0.1389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2129 YY= -114.3311 ZZ= -103.5565 XY= -0.2036 XZ= -0.3065 YZ= 0.5634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8460 YY= -2.9643 ZZ= 7.8103 XY= -0.2036 XZ= -0.3065 YZ= 0.5634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3589 YYY= -34.6352 ZZZ= 48.6240 XYY= 30.2142 XXY= -11.2666 XXZ= 21.1877 XZZ= 26.3878 YZZ= -10.2277 YYZ= 19.2193 XYZ= 0.1749 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.6599 YYYY= -1301.0816 ZZZZ= -635.6394 XXXY= -117.4792 XXXZ= -41.7496 YYYX= -138.7907 YYYZ= 17.5386 ZZZX= -32.4250 ZZZY= 18.7366 XXYY= -733.7455 XXZZ= -583.1873 YYZZ= -327.4556 XXYZ= 8.2202 YYXZ= -10.7634 ZZXY= -33.8464 N-N= 7.908866901177D+02 E-N=-7.165829486402D+03 KE= 2.329888257018D+03 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\06-Mar-2014 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\Isomer 4 Op timisation\\0,1\Br,0.7408237693,2.5010144794,0.224071582\Al,0.85210911 83,0.0166892026,0.2188491547\Al,3.2200752434,2.3833751204,0.2241124766 \Cl,0.1759377453,-0.7317198113,2.0542048751\Cl,3.9762851401,3.06188741 69,2.0538959586\Cl,3.9763859424,3.0690401635,-1.6028740826\Br,0.095671 4688,-0.818710038,-1.7581138595\Cl,3.1536630524,0.0832391964,0.2191543 551\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4110993\RMSD=9.381e-0 9\RMSF=3.279e-05\Dipole=0.0373295,0.0157297,0.0366583\Quadrupole=1.135 5312,1.1001004,-2.2356316,-4.7166233,-0.1198874,-0.1372254\PG=C01 [X(A l2Br2Cl4)]\\@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 14 minutes 38.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 16:53:20 2014.