Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102210/Gau-19325.inp" -scrdir="/home/scan-user-1/run/102210/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19326. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8293363.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- Al2Cl4Br2 isomer 1 optimisation with pp --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.11337 0.93934 0.25853 Al -2.25276 0.31773 1.38908 Cl -3.13543 -0.7256 3.16389 Cl -0.01752 0.24606 1.51625 Cl -5.35337 0.93937 0.25853 Cl -2.36669 1.99527 -1.57042 Br -2.64634 0.00133 0.47515 Br -2.68833 1.27394 1.15605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.24 estimate D2E/DX2 ! ! R2 R(1,6) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.0479 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,4) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 1.0442 estimate D2E/DX2 ! ! R8 R(2,8) 1.0763 estimate D2E/DX2 ! ! A1 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(5,1,7) 115.8801 estimate D2E/DX2 ! ! A3 A(5,1,8) 113.9288 estimate D2E/DX2 ! ! A4 A(6,1,7) 115.6614 estimate D2E/DX2 ! ! A5 A(6,1,8) 114.43 estimate D2E/DX2 ! ! A6 A(7,1,8) 85.9562 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A8 A(3,2,7) 113.818 estimate D2E/DX2 ! ! A9 A(3,2,8) 115.2071 estimate D2E/DX2 ! ! A10 A(4,2,7) 114.5905 estimate D2E/DX2 ! ! A11 A(4,2,8) 116.3951 estimate D2E/DX2 ! ! A12 A(7,2,8) 85.8224 estimate D2E/DX2 ! ! A13 A(1,7,2) 94.3637 estimate D2E/DX2 ! ! A14 A(1,8,2) 93.7793 estimate D2E/DX2 ! ! D1 D(5,1,7,2) -112.5288 estimate D2E/DX2 ! ! D2 D(6,1,7,2) 117.3721 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 2.157 estimate D2E/DX2 ! ! D4 D(5,1,8,2) 114.483 estimate D2E/DX2 ! ! D5 D(6,1,8,2) -118.4959 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -2.0911 estimate D2E/DX2 ! ! D7 D(3,2,7,1) 113.6553 estimate D2E/DX2 ! ! D8 D(4,2,7,1) -119.2797 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -2.1005 estimate D2E/DX2 ! ! D10 D(3,2,8,1) -112.2591 estimate D2E/DX2 ! ! D11 D(4,2,8,1) 117.5821 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 2.1432 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.113374 0.939338 0.258533 2 13 0 -2.252756 0.317727 1.389083 3 17 0 -3.135433 -0.725603 3.163892 4 17 0 -0.017517 0.246061 1.516246 5 17 0 -5.353374 0.939366 0.258533 6 17 0 -2.366694 1.995275 -1.570419 7 35 0 -2.646342 0.001331 0.475152 8 35 0 -2.688327 1.273938 1.156051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.550873 0.000000 3 Cl 3.348675 2.240000 0.000000 4 Cl 3.412741 2.240000 3.657905 0.000000 5 Cl 2.240000 3.358334 4.016527 5.525747 0.000000 6 Cl 2.240000 3.403792 5.514330 4.255100 3.657905 7 Br 1.070000 1.044168 2.827890 2.838043 2.873126 8 Br 1.047931 1.076274 2.868709 2.884353 2.831952 6 7 8 6 Cl 0.000000 7 Br 2.870257 0.000000 8 Br 2.838559 1.443923 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.774777 -0.011641 -0.013288 2 13 0 -0.775863 -0.006608 0.013059 3 17 0 -1.992324 1.874255 -0.000310 4 17 0 -2.143673 -1.780500 0.010975 5 17 0 2.024104 1.847598 -0.009561 6 17 0 2.111246 -1.809263 -0.015883 7 35 0 -0.030419 -0.031864 -0.717667 8 35 0 0.031136 -0.025515 0.724930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9191767 0.7084420 0.4598983 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 994.2123461586 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4390. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.30D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2339.43786659 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 1.9953 ********************************************************************** 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 -- -101.54945-101.54923-101.54888-101.54855 -56.73518 Alpha occ. eigenvalues -- -56.73249 -9.48119 -9.48102 -9.48064 -9.48035 Alpha occ. eigenvalues -- -7.24150 -7.24132 -7.24110 -7.24080 -7.23655 Alpha occ. eigenvalues -- -7.23637 -7.23585 -7.23555 -7.23534 -7.23516 Alpha occ. eigenvalues -- -7.23478 -7.23449 -5.32794 -5.24559 -3.73057 Alpha occ. eigenvalues -- -3.70635 -3.68369 -3.61671 -3.61629 -3.59942 Alpha occ. eigenvalues -- -1.53125 -1.05909 -0.97735 -0.86563 -0.85523 Alpha occ. eigenvalues -- -0.83836 -0.82847 -0.76018 -0.69859 -0.61661 Alpha occ. eigenvalues -- -0.58083 -0.45223 -0.44761 -0.40394 -0.39242 Alpha occ. eigenvalues -- -0.38495 -0.35995 -0.35706 -0.35667 -0.34833 Alpha occ. eigenvalues -- -0.34287 -0.34196 -0.34167 -0.17317 Alpha virt. eigenvalues -- -0.07446 -0.06451 -0.03916 0.01154 0.01645 Alpha virt. eigenvalues -- 0.02136 0.03950 0.08179 0.08201 0.08634 Alpha virt. eigenvalues -- 0.09499 0.12070 0.12810 0.13344 0.16850 Alpha virt. eigenvalues -- 0.18500 0.21959 0.23737 0.28884 0.34635 Alpha virt. eigenvalues -- 0.36336 0.39876 0.41418 0.42718 0.42909 Alpha virt. eigenvalues -- 0.44145 0.45785 0.48334 0.49802 0.51327 Alpha virt. eigenvalues -- 0.51623 0.53228 0.54519 0.56721 0.57809 Alpha virt. eigenvalues -- 0.58941 0.59903 0.60956 0.62918 0.65099 Alpha virt. eigenvalues -- 0.65917 0.70256 0.75733 0.84112 0.84378 Alpha virt. eigenvalues -- 0.84561 0.85160 0.85698 0.85876 0.86611 Alpha virt. eigenvalues -- 0.87662 0.87983 0.88977 0.89471 0.90565 Alpha virt. eigenvalues -- 0.94361 0.94779 0.96592 1.05853 1.06780 Alpha virt. eigenvalues -- 1.11032 1.14524 1.15447 1.18722 1.35495 Alpha virt. eigenvalues -- 3.01469 3.87831 4.89269 20.46428 20.76708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 22.254372 -6.178948 0.163923 0.171076 0.129077 0.106357 2 Al -6.178948 22.249534 0.124006 0.115041 0.161058 0.176572 3 Cl 0.163923 0.124006 16.849104 -0.009057 -0.001754 -0.000365 4 Cl 0.171076 0.115041 -0.009057 16.854443 -0.000352 -0.001201 5 Cl 0.129077 0.161058 -0.001754 -0.000352 16.845890 -0.008968 6 Cl 0.106357 0.176572 -0.000365 -0.001201 -0.008968 16.857723 7 Br -0.580706 -0.315962 -0.039372 -0.040572 -0.030186 -0.026896 8 Br -0.327261 -0.607083 -0.029180 -0.024748 -0.038106 -0.039231 7 8 1 Al -0.580706 -0.327261 2 Al -0.315962 -0.607083 3 Cl -0.039372 -0.029180 4 Cl -0.040572 -0.024748 5 Cl -0.030186 -0.038106 6 Cl -0.026896 -0.039231 7 Br 6.215371 -1.038678 8 Br -1.038678 6.256596 Mulliken charges: 1 1 Al -2.737890 2 Al -2.724217 3 Cl -0.057305 4 Cl -0.064631 5 Cl -0.056658 6 Cl -0.063991 7 Br 2.857001 8 Br 2.847691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -2.737890 2 Al -2.724217 3 Cl -0.057305 4 Cl -0.064631 5 Cl -0.056658 6 Cl -0.063991 7 Br 2.857001 8 Br 2.847691 Electronic spatial extent (au): = 2173.7596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= -0.2131 Z= -0.0442 Tot= 0.2176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.0690 YY= -107.3761 ZZ= -105.5170 XY= 0.0523 XZ= 0.0437 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0816 YY= 0.6113 ZZ= 2.4704 XY= 0.0523 XZ= 0.0437 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0805 YYY= -1.8913 ZZZ= -0.2477 XYY= 0.0255 XXY= 0.0202 XXZ= 0.1096 XZZ= 0.0055 YZZ= -0.8213 YYZ= -0.0006 XYZ= -0.0226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1544.3611 YYYY= -1132.7344 ZZZZ= -262.6971 XXXY= 0.5742 XXXZ= 2.8649 YYYX= 0.1755 YYYZ= 0.1474 ZZZX= 1.3293 ZZZY= 0.0644 XXYY= -441.6443 XXZZ= -296.5405 YYZZ= -233.8844 XXYZ= 0.1176 YYXZ= 1.3282 ZZXY= 0.0348 N-N= 9.942123461586D+02 E-N=-7.544522249208D+03 KE= 2.350475932316D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4390. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -4.673906968 2.901682632 -6.034340923 2 13 4.356351648 -2.950376126 6.227830943 3 17 0.011299496 0.014479582 -0.020009557 4 17 -0.027500747 0.003846114 -0.001623729 5 17 0.027781227 -0.001901304 -0.001396913 6 17 -0.007823833 -0.014210515 0.021400511 7 35 0.201059928 -8.400103625 -5.011074626 8 35 0.112739248 8.446583241 4.819214294 ------------------------------------------------------------------- Cartesian Forces: Max 8.446583241 RMS 3.671087406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 6.514842402 RMS 2.174592461 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 --- 0.17088 0.17088 0.17088 0.17088 0.17965 Eigenvalues --- 0.20678 0.21543 0.21582 0.21603 0.21618 Eigenvalues --- 0.22293 0.22578 0.22740 0.25000 10.93171 Eigenvalues --- 11.15831 17.32807 17.34000 RFO step: Lambda=-6.86058493D+00 EMin= 1.70876953D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.04221782 RMS(Int)= 0.00128558 Iteration 2 RMS(Cart)= 0.00126267 RMS(Int)= 0.00007901 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00007900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.02778 0.00000 -0.00212 -0.00212 4.23086 R2 4.23299 -0.02678 0.00000 -0.00205 -0.00205 4.23094 R3 2.02201 6.10248 0.00000 0.13593 0.13597 2.15798 R4 1.98030 6.49303 0.00000 0.14414 0.14411 2.12441 R5 4.23299 -0.02705 0.00000 -0.00207 -0.00207 4.23092 R6 4.23299 -0.02766 0.00000 -0.00212 -0.00212 4.23087 R7 1.97319 6.51484 0.00000 0.14495 0.14498 2.11818 R8 2.03386 6.06256 0.00000 0.13442 0.13437 2.16824 A1 1.91063 0.02055 0.00000 0.00149 0.00127 1.91190 A2 2.02249 -0.15111 0.00000 -0.01166 -0.01171 2.01078 A3 1.98843 -0.16429 0.00000 -0.01234 -0.01236 1.97607 A4 2.01867 -0.14796 0.00000 -0.01111 -0.01116 2.00751 A5 1.99718 -0.14557 0.00000 -0.01124 -0.01129 1.98589 A6 1.50022 0.67059 0.00000 0.05116 0.05119 1.55140 A7 1.91063 0.02100 0.00000 0.00150 0.00128 1.91191 A8 1.98650 -0.16121 0.00000 -0.01196 -0.01198 1.97451 A9 2.01074 -0.15310 0.00000 -0.01162 -0.01167 1.99908 A10 1.99998 -0.15477 0.00000 -0.01171 -0.01175 1.98823 A11 2.03148 -0.15403 0.00000 -0.01141 -0.01147 2.02001 A12 1.49788 0.68685 0.00000 0.05159 0.05161 1.54949 A13 1.64696 -0.71450 0.00000 -0.05258 -0.05252 1.59443 A14 1.63676 -0.64197 0.00000 -0.05009 -0.05019 1.58656 D1 -1.96400 -0.15076 0.00000 -0.01137 -0.01126 -1.97526 D2 2.04853 0.12834 0.00000 0.00999 0.00990 2.05843 D3 0.03765 -0.02060 0.00000 -0.00125 -0.00124 0.03641 D4 1.99810 0.12661 0.00000 0.00986 0.00976 2.00787 D5 -2.06814 -0.12346 0.00000 -0.00928 -0.00919 -2.07733 D6 -0.03650 0.00781 0.00000 0.00091 0.00094 -0.03556 D7 1.98366 0.13184 0.00000 0.01007 0.00998 1.99364 D8 -2.08182 -0.12367 0.00000 -0.00917 -0.00907 -2.09090 D9 -0.03666 0.00923 0.00000 0.00097 0.00099 -0.03567 D10 -1.95929 -0.15110 0.00000 -0.01127 -0.01116 -1.97045 D11 2.05219 0.13654 0.00000 0.01042 0.01032 2.06251 D12 0.03741 -0.01872 0.00000 -0.00118 -0.00118 0.03623 Item Value Threshold Converged? Maximum Force 6.514842 0.000450 NO RMS Force 2.174592 0.000300 NO Maximum Displacement 0.117211 0.001800 NO RMS Displacement 0.041897 0.001200 NO Predicted change in Energy=-3.009146D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.132101 0.951900 0.232963 2 13 0 -2.233850 0.304786 1.414214 3 17 0 -3.118579 -0.737639 3.187151 4 17 0 0.000282 0.233058 1.541076 5 17 0 -5.370975 0.952139 0.236138 6 17 0 -2.385591 2.008929 -1.594099 7 35 0 -2.645536 -0.060694 0.437826 8 35 0 -2.687464 1.334956 1.191802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.618939 0.000000 3 Cl 3.403226 2.238905 0.000000 4 Cl 3.469829 2.238881 3.657746 0.000000 5 Cl 2.238876 3.412987 4.078861 5.574077 0.000000 6 Cl 2.238916 3.460792 5.562486 4.321508 3.657743 7 Br 1.141955 1.120890 2.870681 2.881632 2.914537 8 Br 1.124191 1.147381 2.909110 2.925773 2.874208 6 7 8 6 Cl 0.000000 7 Br 2.911980 0.000000 8 Br 2.882120 1.586845 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.808852 -0.011195 -0.014884 2 13 0 -0.809816 -0.006911 0.014448 3 17 0 -2.024703 1.873660 0.000367 4 17 0 -2.175597 -1.780953 0.012302 5 17 0 2.054075 1.849438 -0.009563 6 17 0 2.145745 -1.807152 -0.015022 7 35 0 -0.029579 -0.033119 -0.789876 8 35 0 0.030171 -0.025724 0.795826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8915167 0.6719138 0.4510181 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 971.9639222788 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4378. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.74D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 0.000228 -0.000345 Ang= 0.05 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2342.64954803 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.9978 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4378. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -3.545527221 2.234113322 -4.561721879 2 13 3.306420582 -2.263617306 4.711530929 3 17 0.010309959 0.011924112 -0.016312527 4 17 -0.023344640 0.002970286 -0.000754047 5 17 0.023261302 -0.001296585 -0.002074987 6 17 -0.007342706 -0.011988885 0.017775574 7 35 0.162049809 -6.349557229 -3.768951761 8 35 0.074172915 6.377452285 3.620508699 ------------------------------------------------------------------- Cartesian Forces: Max 6.377452285 RMS 2.776103256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 4.926778882 RMS 1.646066186 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.21D+00 DEPred=-3.01D+00 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0414D-01 Trust test= 1.07D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05905851 RMS(Int)= 0.02686746 Iteration 2 RMS(Cart)= 0.02477624 RMS(Int)= 0.00047292 Iteration 3 RMS(Cart)= 0.00011719 RMS(Int)= 0.00046195 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00046195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23086 -0.02326 -0.00425 0.00000 -0.00425 4.22661 R2 4.23094 -0.02261 -0.00410 0.00000 -0.00410 4.22684 R3 2.15798 4.65146 0.27195 0.00000 0.27214 2.43013 R4 2.12441 4.90399 0.28822 0.00000 0.28807 2.41248 R5 4.23092 -0.02254 -0.00414 0.00000 -0.00414 4.22678 R6 4.23087 -0.02343 -0.00423 0.00000 -0.00423 4.22664 R7 2.11818 4.92678 0.28997 0.00000 0.29013 2.40830 R8 2.16824 4.61511 0.26875 0.00000 0.26855 2.43679 A1 1.91190 0.01065 0.00254 0.00000 0.00124 1.91315 A2 2.01078 -0.09784 -0.02343 0.00000 -0.02372 1.98705 A3 1.97607 -0.10342 -0.02473 0.00000 -0.02487 1.95120 A4 2.00751 -0.09465 -0.02232 0.00000 -0.02266 1.98485 A5 1.98589 -0.09167 -0.02258 0.00000 -0.02289 1.96300 A6 1.55140 0.42229 0.10237 0.00000 0.10250 1.65390 A7 1.91191 0.01097 0.00255 0.00000 0.00123 1.91314 A8 1.97451 -0.10176 -0.02397 0.00000 -0.02414 1.95038 A9 1.99908 -0.09885 -0.02334 0.00000 -0.02363 1.97545 A10 1.98823 -0.09744 -0.02350 0.00000 -0.02374 1.96449 A11 2.02001 -0.09914 -0.02294 0.00000 -0.02327 1.99674 A12 1.54949 0.43297 0.10321 0.00000 0.10328 1.65277 A13 1.59443 -0.45191 -0.10505 0.00000 -0.10468 1.48975 A14 1.58656 -0.40263 -0.10038 0.00000 -0.10093 1.48563 D1 -1.97526 -0.09432 -0.02252 0.00000 -0.02187 -1.99713 D2 2.05843 0.07864 0.01981 0.00000 0.01930 2.07773 D3 0.03641 -0.01418 -0.00248 0.00000 -0.00247 0.03393 D4 2.00787 0.07733 0.01953 0.00000 0.01899 2.02686 D5 -2.07733 -0.07423 -0.01837 0.00000 -0.01783 -2.09517 D6 -0.03556 0.00667 0.00188 0.00000 0.00201 -0.03355 D7 1.99364 0.08112 0.01995 0.00000 0.01939 2.01303 D8 -2.09090 -0.07381 -0.01815 0.00000 -0.01761 -2.10851 D9 -0.03567 0.00751 0.00198 0.00000 0.00208 -0.03359 D10 -1.97045 -0.09458 -0.02232 0.00000 -0.02168 -1.99213 D11 2.06251 0.08370 0.02063 0.00000 0.02006 2.08257 D12 0.03623 -0.01301 -0.00236 0.00000 -0.00238 0.03385 Item Value Threshold Converged? Maximum Force 4.926779 0.000450 NO RMS Force 1.646066 0.000300 NO Maximum Displacement 0.245100 0.001800 NO RMS Displacement 0.082049 0.001200 NO Predicted change in Energy=-3.731085D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.164152 0.973218 0.188922 2 13 0 -2.201405 0.283015 1.457484 3 17 0 -3.088549 -0.758069 3.227234 4 17 0 0.030440 0.210495 1.584658 5 17 0 -5.400764 0.974363 0.196694 6 17 0 -2.419058 2.032195 -1.634933 7 35 0 -2.644182 -0.190396 0.360227 8 35 0 -2.686147 1.462612 1.266786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.735659 0.000000 3 Cl 3.497772 2.236715 0.000000 4 Cl 3.568647 2.236642 3.655717 0.000000 5 Cl 2.236627 3.507628 4.187104 5.657555 0.000000 6 Cl 2.236748 3.559501 5.645747 4.436711 3.655740 7 Br 1.285967 1.274418 2.956255 2.968762 2.997024 8 Br 1.276630 1.289492 2.989433 3.008103 2.958485 6 7 8 6 Cl 0.000000 7 Br 2.995205 0.000000 8 Br 2.969130 1.885747 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.867306 -0.010652 -0.017748 2 13 0 -0.867998 -0.007419 0.017182 3 17 0 -2.080457 1.872098 0.001155 4 17 0 -2.231387 -1.780475 0.014961 5 17 0 2.106580 1.851238 -0.009895 6 17 0 2.205176 -1.803171 -0.013074 7 35 0 -0.027845 -0.035566 -0.940675 8 35 0 0.028144 -0.025571 0.944214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8321302 0.6076683 0.4362163 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 934.9444240434 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4356. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.62D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000277 0.000462 -0.000473 Ang= 0.08 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2346.89444826 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0018 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4356. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -2.046646347 1.331578171 -2.612899721 2 13 1.911899025 -1.350584965 2.698266722 3 17 0.009912007 0.009073313 -0.012405384 4 17 -0.019323597 0.001557850 0.000614901 5 17 0.018620708 -0.000223286 -0.003245052 6 17 -0.007516604 -0.009598296 0.014152100 7 35 0.110035351 -3.673627712 -2.148576191 8 35 0.023019458 3.691824925 2.064092624 ------------------------------------------------------------------- Cartesian Forces: Max 3.691824925 RMS 1.601629535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.824099729 RMS 0.949697118 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68127. Iteration 1 RMS(Cart)= 0.07078785 RMS(Int)= 0.09016159 Iteration 2 RMS(Cart)= 0.06231948 RMS(Int)= 0.02195180 Iteration 3 RMS(Cart)= 0.02002661 RMS(Int)= 0.00132540 Iteration 4 RMS(Cart)= 0.00002106 RMS(Int)= 0.00132531 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00132531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22661 -0.01863 -0.00715 0.00000 -0.00715 4.21947 R2 4.22684 -0.01859 -0.00689 0.00000 -0.00689 4.21995 R3 2.43013 2.72160 0.45755 0.00000 0.45787 2.88799 R4 2.41248 2.81033 0.48432 0.00000 0.48405 2.89653 R5 4.22678 -0.01797 -0.00696 0.00000 -0.00696 4.21982 R6 4.22664 -0.01930 -0.00711 0.00000 -0.00711 4.21953 R7 2.40830 2.82410 0.48778 0.00000 0.48805 2.89635 R8 2.43679 2.70191 0.45151 0.00000 0.45118 2.88797 A1 1.91315 -0.00095 0.00209 0.00000 -0.00171 1.91144 A2 1.98705 -0.03228 -0.03988 0.00000 -0.04075 1.94630 A3 1.95120 -0.03018 -0.04182 0.00000 -0.04232 1.90888 A4 1.98485 -0.02990 -0.03809 0.00000 -0.03918 1.94567 A5 1.96300 -0.02653 -0.03848 0.00000 -0.03944 1.92356 A6 1.65390 0.13057 0.17232 0.00000 0.17249 1.82639 A7 1.91314 -0.00086 0.00207 0.00000 -0.00180 1.91135 A8 1.95038 -0.02995 -0.04058 0.00000 -0.04115 1.90922 A9 1.97545 -0.03209 -0.03973 0.00000 -0.04062 1.93482 A10 1.96449 -0.02832 -0.03992 0.00000 -0.04076 1.92373 A11 1.99674 -0.03225 -0.03912 0.00000 -0.04021 1.95653 A12 1.65277 0.13454 0.17364 0.00000 0.17371 1.82648 A13 1.48975 -0.14138 -0.17600 0.00000 -0.17500 1.31475 A14 1.48563 -0.12337 -0.16970 0.00000 -0.17092 1.31471 D1 -1.99713 -0.03175 -0.03677 0.00000 -0.03490 -2.03203 D2 2.07773 0.02399 0.03245 0.00000 0.03097 2.10870 D3 0.03393 -0.00632 -0.00415 0.00000 -0.00418 0.02975 D4 2.02686 0.02366 0.03193 0.00000 0.03040 2.05726 D5 -2.09517 -0.02083 -0.02998 0.00000 -0.02848 -2.12364 D6 -0.03355 0.00414 0.00338 0.00000 0.00371 -0.02984 D7 2.01303 0.02566 0.03260 0.00000 0.03102 2.04405 D8 -2.10851 -0.01997 -0.02961 0.00000 -0.02813 -2.13665 D9 -0.03359 0.00436 0.00349 0.00000 0.00375 -0.02984 D10 -1.99213 -0.03204 -0.03645 0.00000 -0.03460 -2.02673 D11 2.08257 0.02550 0.03372 0.00000 0.03207 2.11464 D12 0.03385 -0.00595 -0.00400 0.00000 -0.00410 0.02975 Item Value Threshold Converged? Maximum Force 2.824100 0.000450 NO RMS Force 0.949697 0.000300 NO Maximum Displacement 0.440221 0.001800 NO RMS Displacement 0.134143 0.001200 NO Predicted change in Energy=-1.927196D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.200885 0.996830 0.137270 2 13 0 -2.163814 0.259363 1.508000 3 17 0 -3.050113 -0.780861 3.274026 4 17 0 0.063964 0.183532 1.638360 5 17 0 -5.433702 1.001208 0.147807 6 17 0 -2.461323 2.058677 -1.682697 7 35 0 -2.642787 -0.423350 0.222074 8 35 0 -2.685156 1.692036 1.402231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.870368 0.000000 3 Cl 3.608622 2.233034 0.000000 4 Cl 3.684287 2.232877 3.647319 0.000000 5 Cl 2.232845 3.618373 4.316307 5.754535 0.000000 6 Cl 2.233103 3.675131 5.742713 4.574130 3.647468 7 Br 1.528260 1.532683 3.099700 3.114591 3.134340 8 Br 1.532780 1.528247 3.122824 3.144679 3.099246 6 7 8 6 Cl 0.000000 7 Br 3.133933 0.000000 8 Br 3.114692 2.422690 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.934858 -0.010548 -0.021745 2 13 0 -0.935008 -0.008326 0.021550 3 17 0 -2.146588 1.867318 -0.000152 4 17 0 -2.298191 -1.776792 0.020135 5 17 0 2.169667 1.849761 -0.012075 6 17 0 2.275811 -1.796160 -0.008131 7 35 0 -0.024528 -0.040273 -1.210977 8 35 0 0.024244 -0.022721 1.211158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7255867 0.5208156 0.4198249 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 889.5348354095 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.39D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000928 0.000822 -0.000457 Ang= 0.15 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.31581753 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0059 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4317. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.833450889 0.582096587 -1.045557793 2 13 0.783030443 -0.599053342 1.074768672 3 17 0.009062728 0.007735910 -0.011121704 4 17 -0.017509406 0.000915261 0.000625473 5 17 0.016511101 0.000125112 -0.003039745 6 17 -0.007101641 -0.008528601 0.012980262 7 35 0.059132679 -1.473403851 -0.831762503 8 35 -0.009675016 1.490112925 0.803107338 ------------------------------------------------------------------- Cartesian Forces: Max 1.490112925 RMS 0.645067832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.117834761 RMS 0.381801178 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99966. Iteration 1 RMS(Cart)= 0.08170531 RMS(Int)= 0.08947255 Iteration 2 RMS(Cart)= 0.05919100 RMS(Int)= 0.02134630 Iteration 3 RMS(Cart)= 0.01862860 RMS(Int)= 0.00158753 Iteration 4 RMS(Cart)= 0.00001976 RMS(Int)= 0.00158748 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00158748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21947 -0.01652 -0.00714 0.00000 -0.00714 4.21232 R2 4.21995 -0.01699 -0.00689 0.00000 -0.00689 4.21307 R3 2.88799 1.11783 0.45771 0.00000 0.45789 3.34588 R4 2.89653 1.10337 0.48389 0.00000 0.48370 3.38024 R5 4.21982 -0.01600 -0.00696 0.00000 -0.00696 4.21287 R6 4.21953 -0.01746 -0.00711 0.00000 -0.00711 4.21242 R7 2.89635 1.10360 0.48789 0.00000 0.48807 3.38443 R8 2.88797 1.11782 0.45103 0.00000 0.45085 3.33882 A1 1.91144 -0.00537 -0.00171 0.00000 -0.00630 1.90513 A2 1.94630 0.01469 -0.04074 0.00000 -0.04184 1.90446 A3 1.90888 0.02022 -0.04231 0.00000 -0.04305 1.86583 A4 1.94567 0.01608 -0.03917 0.00000 -0.04069 1.90499 A5 1.92356 0.01936 -0.03943 0.00000 -0.04076 1.88280 A6 1.82639 -0.06610 0.17243 0.00000 0.17235 1.99874 A7 1.91135 -0.00540 -0.00180 0.00000 -0.00646 1.90489 A8 1.90922 0.01954 -0.04114 0.00000 -0.04197 1.86725 A9 1.93482 0.01552 -0.04061 0.00000 -0.04178 1.89304 A10 1.92373 0.02001 -0.04075 0.00000 -0.04200 1.88172 A11 1.95653 0.01547 -0.04020 0.00000 -0.04172 1.91480 A12 1.82648 -0.06624 0.17365 0.00000 0.17358 2.00006 A13 1.31475 0.06616 -0.17494 0.00000 -0.17393 1.14083 A14 1.31471 0.06624 -0.17086 0.00000 -0.17174 1.14297 D1 -2.03203 0.00624 -0.03489 0.00000 -0.03269 -2.06473 D2 2.10870 -0.00902 0.03095 0.00000 0.02918 2.13788 D3 0.02975 -0.00106 -0.00418 0.00000 -0.00429 0.02546 D4 2.05726 -0.00795 0.03039 0.00000 0.02858 2.08584 D5 -2.12364 0.01032 -0.02847 0.00000 -0.02674 -2.15038 D6 -0.02984 0.00124 0.00371 0.00000 0.00405 -0.02578 D7 2.04405 -0.00714 0.03101 0.00000 0.02918 2.07322 D8 -2.13665 0.01110 -0.02813 0.00000 -0.02644 -2.16309 D9 -0.02984 0.00125 0.00375 0.00000 0.00405 -0.02579 D10 -2.02673 0.00585 -0.03459 0.00000 -0.03242 -2.05915 D11 2.11464 -0.00949 0.03206 0.00000 0.03014 2.14478 D12 0.02975 -0.00106 -0.00410 0.00000 -0.00425 0.02551 Item Value Threshold Converged? Maximum Force 1.117835 0.000450 NO RMS Force 0.381801 0.000300 NO Maximum Displacement 0.468251 0.001800 NO RMS Displacement 0.133028 0.001200 NO Predicted change in Energy=-3.980580D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.214794 1.003975 0.115299 2 13 0 -2.148748 0.252811 1.528843 3 17 0 -3.028346 -0.788225 3.293089 4 17 0 0.074672 0.171253 1.665592 5 17 0 -5.443824 1.014079 0.122918 6 17 0 -2.484588 2.068664 -1.702317 7 35 0 -2.642634 -0.671138 0.076281 8 35 0 -2.685553 1.936015 1.547366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.923228 0.000000 3 Cl 3.653094 2.229353 0.000000 4 Cl 3.730606 2.229114 3.632914 0.000000 5 Cl 2.229066 3.662468 4.374108 5.791718 0.000000 6 Cl 2.229460 3.721626 5.780274 4.636032 3.633278 7 Br 1.770563 1.790961 3.241965 3.258725 3.269372 8 Br 1.788745 1.766827 3.253697 3.278292 3.238376 6 7 8 6 Cl 0.000000 7 Br 3.270307 0.000000 8 Br 3.258591 2.993857 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.961541 -0.011364 -0.024719 2 13 0 -0.961033 -0.009465 0.025399 3 17 0 -2.176287 1.859183 -0.011051 4 17 0 -2.327892 -1.770321 0.031181 5 17 0 2.197781 1.843477 -0.021273 6 17 0 2.308035 -1.788031 0.005301 7 35 0 -0.019947 -0.051342 -1.497802 8 35 0 0.018963 -0.011014 1.495530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6201208 0.4537121 0.4137164 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 859.5842580478 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4304. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.44D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003080 0.001023 -0.000253 Ang= 0.37 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.60470463 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4304. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.377908310 0.282212629 -0.468107817 2 13 0.359201729 -0.295709283 0.476481298 3 17 0.007483567 0.008650310 -0.013486670 4 17 -0.018722631 0.001660100 -0.001406836 5 17 0.018048389 -0.000780952 -0.000875607 6 17 -0.005595853 -0.009369900 0.015050082 7 35 0.028214278 -0.569879813 -0.310768810 8 35 -0.010721168 0.583216909 0.303114360 ------------------------------------------------------------------- Cartesian Forces: Max 0.583216909 RMS 0.269312406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.466540910 RMS 0.162065065 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 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99964. Iteration 1 RMS(Cart)= 0.09518360 RMS(Int)= 0.08940610 Iteration 2 RMS(Cart)= 0.05602648 RMS(Int)= 0.02129481 Iteration 3 RMS(Cart)= 0.01779811 RMS(Int)= 0.00153881 Iteration 4 RMS(Cart)= 0.00001897 RMS(Int)= 0.00153876 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00153876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21232 -0.01805 -0.00714 0.00000 -0.00714 4.20518 R2 4.21307 -0.01858 -0.00688 0.00000 -0.00688 4.20618 R3 3.34588 0.46105 0.45772 0.00000 0.45776 3.80364 R4 3.38024 0.43556 0.48353 0.00000 0.48341 3.86365 R5 4.21287 -0.01767 -0.00695 0.00000 -0.00695 4.20591 R6 4.21242 -0.01882 -0.00711 0.00000 -0.00711 4.20531 R7 3.38443 0.43159 0.48790 0.00000 0.48802 3.87244 R8 3.33882 0.46654 0.45069 0.00000 0.45064 3.78946 A1 1.90513 -0.00150 -0.00630 0.00000 -0.01070 1.89444 A2 1.90446 0.03201 -0.04182 0.00000 -0.04295 1.86151 A3 1.86583 0.03736 -0.04304 0.00000 -0.04389 1.82194 A4 1.90499 0.03378 -0.04067 0.00000 -0.04235 1.86263 A5 1.88280 0.03636 -0.04075 0.00000 -0.04224 1.84056 A6 1.99874 -0.13449 0.17229 0.00000 0.17195 2.17069 A7 1.90489 -0.00154 -0.00645 0.00000 -0.01091 1.89398 A8 1.86725 0.03621 -0.04196 0.00000 -0.04291 1.82435 A9 1.89304 0.03292 -0.04177 0.00000 -0.04300 1.85004 A10 1.88172 0.03773 -0.04199 0.00000 -0.04347 1.83826 A11 1.91480 0.03384 -0.04171 0.00000 -0.04342 1.87138 A12 2.00006 -0.13554 0.17351 0.00000 0.17327 2.17332 A13 1.14083 0.13588 -0.17386 0.00000 -0.17299 0.96784 A14 1.14297 0.13412 -0.17168 0.00000 -0.17200 0.97097 D1 -2.06473 0.01772 -0.03268 0.00000 -0.03062 -2.09535 D2 2.13788 -0.01937 0.02917 0.00000 0.02747 2.16535 D3 0.02546 0.00000 -0.00429 0.00000 -0.00444 0.02102 D4 2.08584 -0.01701 0.02857 0.00000 0.02685 2.11269 D5 -2.15038 0.01913 -0.02673 0.00000 -0.02514 -2.17552 D6 -0.02578 0.00028 0.00405 0.00000 0.00435 -0.02143 D7 2.07322 -0.01663 0.02916 0.00000 0.02745 2.10067 D8 -2.16309 0.01959 -0.02643 0.00000 -0.02489 -2.18798 D9 -0.02579 0.00030 0.00405 0.00000 0.00432 -0.02147 D10 -2.05915 0.01734 -0.03240 0.00000 -0.03035 -2.08950 D11 2.14478 -0.02012 0.03013 0.00000 0.02833 2.17310 D12 0.02551 -0.00004 -0.00425 0.00000 -0.00442 0.02109 Item Value Threshold Converged? Maximum Force 0.466541 0.000450 NO RMS Force 0.162065 0.000300 NO Maximum Displacement 0.487561 0.001800 NO RMS Displacement 0.136858 0.001200 NO Predicted change in Energy=-8.359674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.204752 0.993596 0.124394 2 13 0 -2.157361 0.264217 1.518513 3 17 0 -3.024739 -0.779147 3.282789 4 17 0 0.061372 0.174616 1.664764 5 17 0 -5.429962 1.012083 0.123936 6 17 0 -2.487626 2.061413 -1.692130 7 35 0 -2.643715 -0.929144 -0.074788 8 35 0 -2.687034 2.189801 1.699594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.890129 0.000000 3 Cl 3.626359 2.225674 0.000000 4 Cl 3.702841 2.225353 3.612721 0.000000 5 Cl 2.225287 3.635115 4.355680 5.764568 0.000000 6 Cl 2.225817 3.694214 5.753876 4.618023 3.613383 7 Br 2.012800 2.049209 3.382455 3.400268 3.401621 8 Br 2.044553 2.005297 3.381598 3.408214 3.375407 6 7 8 6 Cl 0.000000 7 Br 3.403468 0.000000 8 Br 3.400007 3.588611 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.945343 -0.028191 0.005897 2 13 0 -0.944031 0.023921 0.017614 3 17 0 -2.167494 0.441931 -1.794023 4 17 0 -2.317937 -0.409215 1.713778 5 17 0 2.188162 0.437974 -1.780158 6 17 0 2.300032 -0.427841 1.726176 7 35 0 -0.011029 -1.754169 -0.391239 8 35 0 0.009199 1.734943 0.447702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5240412 0.4180532 0.4007668 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 841.8053093753 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4305. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.11D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.789594 0.613627 0.001410 -0.001294 Ang= 75.70 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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.02876014 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0089 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4305. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.238461234 0.179676753 -0.298665871 2 13 0.230065958 -0.188697795 0.301338227 3 17 0.005556798 0.010430592 -0.017275621 4 17 -0.021168976 0.003036006 -0.004415129 5 17 0.020998074 -0.002225367 0.002100134 6 17 -0.003510549 -0.011030130 0.018437586 7 35 0.011711288 -0.188587988 -0.099628006 8 35 -0.005191359 0.197397929 0.098108680 ------------------------------------------------------------------- Cartesian Forces: Max 0.301338227 RMS 0.137504004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.201818069 RMS 0.098922953 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. Linear search step of 1.003 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.99325. Iteration 1 RMS(Cart)= 0.11015750 RMS(Int)= 0.08839185 Iteration 2 RMS(Cart)= 0.05325555 RMS(Int)= 0.02031653 Iteration 3 RMS(Cart)= 0.01630956 RMS(Int)= 0.00150265 Iteration 4 RMS(Cart)= 0.00001762 RMS(Int)= 0.00150262 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00150262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20518 -0.02102 -0.00709 0.00000 -0.00709 4.19809 R2 4.20618 -0.02147 -0.00684 0.00000 -0.00684 4.19935 R3 3.80364 0.19403 0.45467 0.00000 0.45463 4.25827 R4 3.86365 0.18033 0.48014 0.00000 0.48003 4.34367 R5 4.20591 -0.02075 -0.00691 0.00000 -0.00691 4.19901 R6 4.20531 -0.02152 -0.00706 0.00000 -0.00706 4.19825 R7 3.87244 0.17636 0.48472 0.00000 0.48484 4.35728 R8 3.78946 0.19881 0.44760 0.00000 0.44764 4.23710 A1 1.89444 0.00490 -0.01062 0.00000 -0.01479 1.87965 A2 1.86151 0.04977 -0.04266 0.00000 -0.04380 1.81772 A3 1.82194 0.05444 -0.04360 0.00000 -0.04453 1.77740 A4 1.86263 0.05278 -0.04207 0.00000 -0.04389 1.81874 A5 1.84056 0.05453 -0.04196 0.00000 -0.04361 1.79695 A6 2.17069 -0.20065 0.17079 0.00000 0.17021 2.34090 A7 1.89398 0.00490 -0.01084 0.00000 -0.01506 1.87891 A8 1.82435 0.05271 -0.04262 0.00000 -0.04366 1.78069 A9 1.85004 0.05064 -0.04271 0.00000 -0.04397 1.80607 A10 1.83826 0.05629 -0.04317 0.00000 -0.04486 1.79339 A11 1.87138 0.05331 -0.04313 0.00000 -0.04500 1.82638 A12 2.17332 -0.20182 0.17210 0.00000 0.17170 2.34502 A13 0.96784 0.20149 -0.17182 0.00000 -0.17098 0.79685 A14 0.97097 0.20093 -0.17084 0.00000 -0.17075 0.80022 D1 -2.09535 0.02668 -0.03041 0.00000 -0.02847 -2.12382 D2 2.16535 -0.02804 0.02729 0.00000 0.02565 2.19100 D3 0.02102 0.00001 -0.00441 0.00000 -0.00458 0.01644 D4 2.11269 -0.02406 0.02667 0.00000 0.02502 2.13771 D5 -2.17552 0.02639 -0.02497 0.00000 -0.02347 -2.19899 D6 -0.02143 0.00011 0.00432 0.00000 0.00458 -0.01685 D7 2.10067 -0.02401 0.02726 0.00000 0.02564 2.12631 D8 -2.18798 0.02641 -0.02472 0.00000 -0.02326 -2.21123 D9 -0.02147 0.00015 0.00430 0.00000 0.00455 -0.01692 D10 -2.08950 0.02620 -0.03014 0.00000 -0.02819 -2.11769 D11 2.17310 -0.02881 0.02813 0.00000 0.02642 2.19953 D12 0.02109 -0.00003 -0.00439 0.00000 -0.00456 0.01653 Item Value Threshold Converged? Maximum Force 0.201818 0.000450 NO RMS Force 0.098923 0.000300 NO Maximum Displacement 0.494470 0.001800 NO RMS Displacement 0.144913 0.001200 NO Predicted change in Energy=-8.068204D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.170370 0.965178 0.165092 2 13 0 -2.190186 0.293952 1.476466 3 17 0 -3.040274 -0.753118 3.242356 4 17 0 0.023505 0.194083 1.635138 5 17 0 -5.391669 0.994685 0.151988 6 17 0 -2.469871 2.036593 -1.651372 7 35 0 -2.645866 -1.190806 -0.227777 8 35 0 -2.689085 2.446867 1.855180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.769465 0.000000 3 Cl 3.526899 2.222020 0.000000 4 Cl 3.599508 2.221616 3.587071 0.000000 5 Cl 2.221534 3.534793 4.258433 5.671403 0.000000 6 Cl 2.222199 3.591433 5.661839 4.518065 3.588117 7 Br 2.253379 2.305775 3.519794 3.537501 3.529877 8 Br 2.298572 2.242179 3.505352 3.532931 3.509083 6 7 8 6 Cl 0.000000 7 Br 3.531813 0.000000 8 Br 3.537271 4.192045 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.885783 -0.010850 0.013852 2 13 0 -0.883521 0.013013 0.013780 3 17 0 -2.118946 -0.014457 -1.832931 4 17 0 -2.266487 -0.063487 1.750769 5 17 0 2.138515 0.075423 -1.818752 6 17 0 2.250819 0.017721 1.767143 7 35 0 0.040307 -2.099585 0.005225 8 35 0 -0.043042 2.091398 0.049486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4421030 0.4334158 0.3585082 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 835.1411491709 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.46D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993594 0.112426 0.001295 -0.011357 Ang= 12.98 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.07444406 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.243709937 0.173839278 -0.314861106 2 13 0.238202822 -0.179245859 0.316910055 3 17 0.003681452 0.011886832 -0.020471959 4 17 -0.023174641 0.004325625 -0.007250966 5 17 0.023384979 -0.003516740 0.004802485 6 17 -0.001425543 -0.012444853 0.021332536 7 35 0.004314357 -0.037360116 -0.018335795 8 35 -0.001273490 0.042515832 0.017874749 ------------------------------------------------------------------- Cartesian Forces: Max 0.316910055 RMS 0.126542101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.319746422 RMS 0.123575501 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 ITU= 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14385 0.17088 0.17088 0.17088 0.17168 Eigenvalues --- 0.17984 0.18666 0.19718 0.21748 0.21763 Eigenvalues --- 0.24215 0.24216 0.24245 0.24261 0.51550 Eigenvalues --- 9.63088 17.01712 17.34124 RFO step: Lambda=-5.02424940D-01 EMin= 1.43849152D-01 Quartic linear search produced a step of -0.33974. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.16535501 RMS(Int)= 0.01835318 Iteration 2 RMS(Cart)= 0.03639120 RMS(Int)= 0.00133177 Iteration 3 RMS(Cart)= 0.00040799 RMS(Int)= 0.00127597 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00127597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19809 -0.02346 0.00241 -0.02153 -0.01912 4.17897 R2 4.19935 -0.02389 0.00232 -0.02194 -0.01962 4.17973 R3 4.25827 0.09688 -0.15446 0.13933 -0.01518 4.24309 R4 4.34367 0.09828 -0.16308 0.14661 -0.01651 4.32716 R5 4.19901 -0.02328 0.00235 -0.02129 -0.01894 4.18007 R6 4.19825 -0.02380 0.00240 -0.02196 -0.01957 4.17868 R7 4.35728 0.09470 -0.16472 0.14772 -0.01696 4.34033 R8 4.23710 0.09948 -0.15208 0.13755 -0.01447 4.22263 A1 1.87965 0.01078 0.00502 0.01006 0.01133 1.89098 A2 1.81772 0.08319 0.01488 0.04925 0.06321 1.88093 A3 1.77740 0.08714 0.01513 0.05273 0.06696 1.84436 A4 1.81874 0.08855 0.01491 0.05267 0.06653 1.88527 A5 1.79695 0.08943 0.01482 0.05371 0.06760 1.86455 A6 2.34090 -0.31833 -0.05783 -0.19250 -0.25053 2.09037 A7 1.87891 0.01083 0.00512 0.01010 0.01143 1.89035 A8 1.78069 0.08472 0.01483 0.05111 0.06503 1.84572 A9 1.80607 0.08393 0.01494 0.04998 0.06390 1.86997 A10 1.79339 0.09175 0.01524 0.05526 0.06951 1.86290 A11 1.82638 0.08984 0.01529 0.05325 0.06745 1.89383 A12 2.34502 -0.31975 -0.05833 -0.19341 -0.25177 2.09326 A13 0.79685 0.31858 0.05809 0.19239 0.25053 1.04739 A14 0.80022 0.31944 0.05801 0.19349 0.25168 1.05190 D1 -2.12382 0.03796 0.00967 0.02409 0.03526 -2.08856 D2 2.19100 -0.03916 -0.00872 -0.02570 -0.03595 2.15505 D3 0.01644 -0.00026 0.00156 -0.00035 0.00115 0.01759 D4 2.13771 -0.03267 -0.00850 -0.02130 -0.03145 2.10626 D5 -2.19899 0.03592 0.00797 0.02388 0.03338 -2.16561 D6 -0.01685 0.00027 -0.00156 0.00034 -0.00118 -0.01803 D7 2.12631 -0.03313 -0.00871 -0.02135 -0.03163 2.09468 D8 -2.21123 0.03538 0.00790 0.02377 0.03321 -2.17802 D9 -0.01692 0.00035 -0.00155 0.00038 -0.00113 -0.01805 D10 -2.11769 0.03711 0.00958 0.02351 0.03467 -2.08302 D11 2.19953 -0.04006 -0.00898 -0.02635 -0.03685 2.16268 D12 0.01653 -0.00032 0.00155 -0.00039 0.00112 0.01765 Item Value Threshold Converged? Maximum Force 0.319746 0.000450 NO RMS Force 0.123576 0.000300 NO Maximum Displacement 0.347062 0.001800 NO RMS Displacement 0.200789 0.001200 NO Predicted change in Energy=-2.973377D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.311236 1.066976 -0.016196 2 13 0 -2.052686 0.190936 1.660124 3 17 0 -2.908084 -0.847879 3.415709 4 17 0 0.151936 0.100756 1.805707 5 17 0 -5.522526 1.089569 -0.022871 6 17 0 -2.598732 2.129752 -1.820351 7 35 0 -2.647379 -1.072948 -0.163125 8 35 0 -2.685108 2.330271 1.788075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.271880 0.000000 3 Cl 3.950592 2.211995 0.000000 4 Cl 4.030690 2.211263 3.585490 0.000000 5 Cl 2.211416 3.959773 4.734221 6.043258 0.000000 6 Cl 2.211816 4.021303 6.031444 4.983100 3.586291 7 Br 2.245344 2.296803 3.595369 3.618017 3.600364 8 Br 2.289834 2.234521 3.577647 3.608305 3.587451 6 7 8 6 Cl 0.000000 7 Br 3.606390 0.000000 8 Br 3.615025 3.923074 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.136655 -0.017388 0.010556 2 13 0 -1.134923 0.019647 0.011820 3 17 0 -2.358227 0.017050 -1.831125 4 17 0 -2.498770 -0.050906 1.750965 5 17 0 2.375748 0.063834 -1.819311 6 17 0 2.484175 -0.013972 1.764496 7 35 0 0.020242 -1.965461 -0.003773 8 35 0 -0.022306 1.956847 0.061020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4782573 0.3757356 0.3362471 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 798.5666788177 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4202. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002877 -0.000404 0.004885 Ang= -0.65 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.28355550 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4202. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.100473154 0.076446219 -0.123992535 2 13 0.095579724 -0.081818389 0.125763521 3 17 0.004273107 0.012049853 -0.020650485 4 17 -0.023629008 0.004021635 -0.006780163 5 17 0.023808862 -0.003181051 0.004600984 6 17 -0.002175677 -0.012518902 0.021431966 7 35 0.004948014 -0.038519754 -0.017627436 8 35 -0.002331868 0.043520389 0.017254150 ------------------------------------------------------------------- Cartesian Forces: Max 0.125763521 RMS 0.053776033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090416332 RMS 0.039417315 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= -2.09D-01 DEPred=-2.97D-01 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 5.47D-01 DXNew= 8.4853D-01 1.6418D+00 Trust test= 7.03D-01 RLast= 5.47D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.078 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18398485 RMS(Int)= 0.09661762 Iteration 2 RMS(Cart)= 0.16522667 RMS(Int)= 0.02147799 Iteration 3 RMS(Cart)= 0.03398150 RMS(Int)= 0.00951092 Iteration 4 RMS(Cart)= 0.00058004 RMS(Int)= 0.00950048 Iteration 5 RMS(Cart)= 0.00000164 RMS(Int)= 0.00950048 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00950048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17897 -0.02385 -0.03824 0.00000 -0.03824 4.14073 R2 4.17973 -0.02420 -0.03924 0.00000 -0.03924 4.14048 R3 4.24309 0.05752 -0.03037 0.00000 -0.03057 4.21252 R4 4.32716 0.05056 -0.03302 0.00000 -0.03314 4.29402 R5 4.18007 -0.02370 -0.03789 0.00000 -0.03789 4.14218 R6 4.17868 -0.02417 -0.03913 0.00000 -0.03913 4.13955 R7 4.34033 0.04830 -0.03391 0.00000 -0.03379 4.30653 R8 4.22263 0.06063 -0.02894 0.00000 -0.02874 4.19389 A1 1.89098 0.01047 0.02267 0.00000 -0.00553 1.88545 A2 1.88093 0.02044 0.12642 0.00000 0.12021 2.00114 A3 1.84436 0.02238 0.13392 0.00000 0.12806 1.97242 A4 1.88527 0.02150 0.13306 0.00000 0.12593 2.01120 A5 1.86455 0.02182 0.13520 0.00000 0.12910 1.99365 A6 2.09037 -0.08974 -0.50105 0.00000 -0.49979 1.59058 A7 1.89035 0.01047 0.02287 0.00000 -0.00557 1.88478 A8 1.84572 0.02143 0.13007 0.00000 0.12422 1.96994 A9 1.86997 0.02115 0.12780 0.00000 0.12080 1.99077 A10 1.86290 0.02265 0.13901 0.00000 0.13270 1.99560 A11 1.89383 0.02175 0.13490 0.00000 0.12761 2.02145 A12 2.09326 -0.09042 -0.50353 0.00000 -0.50129 1.59197 A13 1.04739 0.09021 0.50107 0.00000 0.49916 1.54654 A14 1.05190 0.08991 0.50336 0.00000 0.50181 1.55370 D1 -2.08856 0.01668 0.07052 0.00000 0.08227 -2.00629 D2 2.15505 -0.01765 -0.07190 0.00000 -0.08347 2.07158 D3 0.01759 0.00059 0.00229 0.00000 0.00174 0.01933 D4 2.10626 -0.01557 -0.06290 0.00000 -0.07535 2.03091 D5 -2.16561 0.01668 0.06677 0.00000 0.07832 -2.08729 D6 -0.01803 -0.00056 -0.00236 0.00000 -0.00182 -0.01985 D7 2.09468 -0.01532 -0.06325 0.00000 -0.07517 2.01951 D8 -2.17802 0.01683 0.06642 0.00000 0.07795 -2.10007 D9 -0.01805 -0.00054 -0.00226 0.00000 -0.00174 -0.01979 D10 -2.08302 0.01659 0.06933 0.00000 0.08141 -2.00161 D11 2.16268 -0.01809 -0.07369 0.00000 -0.08522 2.07747 D12 0.01765 0.00058 0.00224 0.00000 0.00176 0.01941 Item Value Threshold Converged? Maximum Force 0.090416 0.000450 NO RMS Force 0.039417 0.000300 NO Maximum Displacement 0.625513 0.001800 NO RMS Displacement 0.381226 0.001200 NO Predicted change in Energy=-3.193854D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.556708 1.244866 -0.333042 2 13 0 -1.812220 0.011356 1.980290 3 17 0 -2.648659 -1.016759 3.726137 4 17 0 0.371754 -0.074684 2.126549 5 17 0 -5.747645 1.269876 -0.353878 6 17 0 -2.849533 2.295096 -2.121229 7 35 0 -2.652823 -0.763908 0.009041 8 35 0 -2.677980 2.021590 1.613203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.149014 0.000000 3 Cl 4.734599 2.191947 0.000000 4 Cl 4.819088 2.190556 3.545290 0.000000 5 Cl 2.191179 4.745501 5.610609 6.738501 0.000000 6 Cl 2.191049 4.807697 6.723126 5.834052 3.545935 7 Br 2.229170 2.278919 3.725689 3.755920 3.721009 8 Br 2.272297 2.219310 3.700934 3.736143 3.722543 6 7 8 6 Cl 0.000000 7 Br 3.732861 0.000000 8 Br 3.748362 3.214494 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.574973 -0.006855 -0.016558 2 13 0 -1.573829 -0.008266 0.019972 3 17 0 -2.797366 1.809268 -0.044514 4 17 0 -2.924149 -1.733134 0.021802 5 17 0 2.813141 1.800956 -0.011603 6 17 0 2.909842 -1.743183 0.046546 7 35 0 0.017508 -0.062957 -1.610406 8 35 0 -0.018646 0.003533 1.603197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5965337 0.2995806 0.2940300 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 753.7430480735 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 4017. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.67D-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= 0.720254 -0.693709 -0.000884 0.000472 Ang= -87.85 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35433355 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 4017. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.055223653 0.044748788 -0.064891318 2 13 0.051061099 -0.049694670 0.066646018 3 17 0.003642449 0.011758633 -0.020078147 4 17 -0.022706207 0.004110109 -0.006997728 5 17 0.022884529 -0.003188585 0.005077342 6 17 -0.001665779 -0.012106230 0.020720579 7 35 0.006618595 -0.068004363 -0.031679913 8 35 -0.004611033 0.072376318 0.031203166 ------------------------------------------------------------------- Cartesian Forces: Max 0.072376318 RMS 0.037059157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055806327 RMS 0.019299606 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 ITU= 0 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14042 0.16750 0.17088 0.17088 0.17088 Eigenvalues --- 0.17980 0.20372 0.21012 0.21920 0.21941 Eigenvalues --- 0.21976 0.21996 0.22289 0.22582 0.22750 Eigenvalues --- 15.00282 15.70114 17.34118 RFO step: Lambda=-5.87134586D-02 EMin= 1.40421275D-01 Quartic linear search produced a step of -0.18988. Iteration 1 RMS(Cart)= 0.08490057 RMS(Int)= 0.01562065 Iteration 2 RMS(Cart)= 0.01351035 RMS(Int)= 0.00101001 Iteration 3 RMS(Cart)= 0.00004657 RMS(Int)= 0.00100976 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00100976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14073 -0.02297 0.00726 -0.10111 -0.09385 4.04688 R2 4.14048 -0.02325 0.00745 -0.10215 -0.09469 4.04579 R3 4.21252 0.05283 0.00580 0.23560 0.24143 4.45395 R4 4.29402 0.04306 0.00629 0.24853 0.25482 4.54883 R5 4.14218 -0.02290 0.00719 -0.10082 -0.09362 4.04856 R6 4.13955 -0.02327 0.00743 -0.10213 -0.09470 4.04485 R7 4.30653 0.04136 0.00642 0.25088 0.25731 4.56384 R8 4.19389 0.05581 0.00546 0.23217 0.23760 4.43148 A1 1.88545 0.01182 0.00105 0.03320 0.03724 1.92269 A2 2.00114 -0.00568 -0.02283 -0.01131 -0.03314 1.96799 A3 1.97242 -0.00539 -0.02432 -0.01139 -0.03476 1.93766 A4 2.01120 -0.00650 -0.02391 -0.01211 -0.03491 1.97629 A5 1.99365 -0.00658 -0.02451 -0.01302 -0.03657 1.95708 A6 1.59058 0.01029 0.09490 0.00711 0.10214 1.69272 A7 1.88478 0.01181 0.00106 0.03311 0.03716 1.92194 A8 1.96994 -0.00527 -0.02359 -0.01146 -0.03415 1.93580 A9 1.99077 -0.00526 -0.02294 -0.01025 -0.03213 1.95864 A10 1.99560 -0.00659 -0.02520 -0.01331 -0.03751 1.95809 A11 2.02145 -0.00673 -0.02423 -0.01280 -0.03591 1.98554 A12 1.59197 0.01001 0.09519 0.00728 0.10253 1.69450 A13 1.54654 -0.00955 -0.09478 -0.00762 -0.10241 1.44414 A14 1.55370 -0.01077 -0.09528 -0.00675 -0.10223 1.45148 D1 -2.00629 0.00257 -0.01562 0.01131 -0.00533 -2.01162 D2 2.07158 -0.00320 0.01585 -0.01484 0.00204 2.07362 D3 0.01933 0.00046 -0.00033 -0.00062 -0.00089 0.01844 D4 2.03091 -0.00299 0.01431 -0.01130 0.00410 2.03501 D5 -2.08729 0.00332 -0.01487 0.01400 -0.00185 -2.08914 D6 -0.01985 -0.00039 0.00034 0.00058 0.00088 -0.01897 D7 2.01951 -0.00266 0.01427 -0.01000 0.00529 2.02480 D8 -2.10007 0.00374 -0.01480 0.01490 -0.00089 -2.10096 D9 -0.01979 -0.00040 0.00033 0.00059 0.00086 -0.01893 D10 -2.00161 0.00255 -0.01546 0.01100 -0.00555 -2.00716 D11 2.07747 -0.00340 0.01618 -0.01538 0.00181 2.07928 D12 0.01941 0.00044 -0.00033 -0.00061 -0.00090 0.01852 Item Value Threshold Converged? Maximum Force 0.055806 0.000450 NO RMS Force 0.019300 0.000300 NO Maximum Displacement 0.289776 0.001800 NO RMS Displacement 0.090323 0.001200 NO Predicted change in Energy=-3.795339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.559193 1.243852 -0.335463 2 13 0 -1.812607 0.012049 1.984397 3 17 0 -2.664022 -0.988631 3.676622 4 17 0 0.324288 -0.053417 2.088709 5 17 0 -5.700649 1.251963 -0.321769 6 17 0 -2.828462 2.265972 -2.068933 7 35 0 -2.653973 -0.917251 -0.079852 8 35 0 -2.679197 2.172896 1.703361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.154307 0.000000 3 Cl 4.677834 2.142404 0.000000 4 Cl 4.758250 2.140441 3.510853 0.000000 5 Cl 2.141515 4.687500 5.498045 6.619236 0.000000 6 Cl 2.140938 4.747801 6.605368 5.710113 3.511446 7 Br 2.356931 2.415081 3.757165 3.784033 3.747832 8 Br 2.407139 2.345041 3.726827 3.758442 3.752125 6 7 8 6 Cl 0.000000 7 Br 3.757632 0.000000 8 Br 3.776394 3.567841 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.577803 -0.014826 0.004674 2 13 0 -1.576329 0.018209 0.007931 3 17 0 -2.741606 0.069989 -1.789106 4 17 0 -2.861395 -0.100637 1.715552 5 17 0 2.756242 0.115320 -1.778702 6 17 0 2.848581 -0.062726 1.727012 7 35 0 0.025921 -1.787729 -0.055333 8 35 0 -0.027353 1.775812 0.111484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5415332 0.3037449 0.2912555 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 756.1897605424 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 4011. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.730515 0.682895 0.000912 -0.000988 Ang= 86.14 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39215546 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 4011. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.027615336 0.022537846 -0.031732636 2 13 0.024907273 -0.026206419 0.032795496 3 17 -0.000597353 0.006296493 -0.010894772 4 17 -0.010972243 0.003463546 -0.005978199 5 17 0.011311424 -0.002944272 0.004817853 6 17 0.001867316 -0.006410324 0.011085785 7 35 0.003385354 -0.014608700 -0.004423579 8 35 -0.002286435 0.017871830 0.004330052 ------------------------------------------------------------------- Cartesian Forces: Max 0.032795496 RMS 0.015681947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019237729 RMS 0.008080738 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.78D-02 DEPred=-3.80D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 1.4270D+00 1.7388D+00 Trust test= 9.97D-01 RLast= 5.80D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13148 0.16641 0.17088 0.17088 0.17088 Eigenvalues --- 0.17980 0.20145 0.21086 0.21981 0.22237 Eigenvalues --- 0.22286 0.22336 0.22362 0.22529 0.22589 Eigenvalues --- 14.85166 16.11560 17.33771 RFO step: Lambda=-9.11551174D-03 EMin= 1.31479674D-01 Quartic linear search produced a step of 0.54617. Iteration 1 RMS(Cart)= 0.04435712 RMS(Int)= 0.00121935 Iteration 2 RMS(Cart)= 0.00173221 RMS(Int)= 0.00010540 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00010540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04688 -0.01129 -0.05126 -0.05178 -0.10304 3.94384 R2 4.04579 -0.01140 -0.05172 -0.05210 -0.10382 3.94197 R3 4.45395 0.01693 0.13187 0.02066 0.15253 4.60648 R4 4.54883 0.01153 0.13917 0.02152 0.16069 4.70952 R5 4.04856 -0.01131 -0.05113 -0.05211 -0.10325 3.94531 R6 4.04485 -0.01135 -0.05172 -0.05166 -0.10339 3.94146 R7 4.56384 0.01021 0.14054 0.02163 0.16217 4.72601 R8 4.43148 0.01924 0.12977 0.02064 0.15040 4.58189 A1 1.92269 0.01116 0.02034 0.05469 0.07473 1.99742 A2 1.96799 -0.00136 -0.01810 0.00014 -0.01803 1.94997 A3 1.93766 -0.00096 -0.01899 0.00146 -0.01759 1.92007 A4 1.97629 -0.00191 -0.01907 -0.00224 -0.02145 1.95484 A5 1.95708 -0.00200 -0.01997 -0.00316 -0.02326 1.93382 A6 1.69272 -0.00741 0.05579 -0.06525 -0.00948 1.68324 A7 1.92194 0.01116 0.02030 0.05471 0.07471 1.99665 A8 1.93580 -0.00104 -0.01865 0.00077 -0.01793 1.91787 A9 1.95864 -0.00097 -0.01755 0.00179 -0.01582 1.94283 A10 1.95809 -0.00189 -0.02049 -0.00288 -0.02352 1.93457 A11 1.98554 -0.00206 -0.01961 -0.00314 -0.02291 1.96262 A12 1.69450 -0.00767 0.05600 -0.06541 -0.00942 1.68509 A13 1.44414 0.00787 -0.05593 0.06505 0.00916 1.45330 A14 1.45148 0.00719 -0.05583 0.06552 0.00967 1.46115 D1 -2.01162 0.00600 -0.00291 0.03510 0.03230 -1.97932 D2 2.07362 -0.00655 0.00111 -0.03798 -0.03694 2.03668 D3 0.01844 0.00052 -0.00049 0.00232 0.00177 0.02021 D4 2.03501 -0.00604 0.00224 -0.03425 -0.03214 2.00286 D5 -2.08914 0.00634 -0.00101 0.03589 0.03496 -2.05418 D6 -0.01897 -0.00050 0.00048 -0.00239 -0.00185 -0.02082 D7 2.02480 -0.00571 0.00289 -0.03236 -0.02960 1.99520 D8 -2.10096 0.00668 -0.00049 0.03743 0.03701 -2.06395 D9 -0.01893 -0.00050 0.00047 -0.00238 -0.00185 -0.02077 D10 -2.00716 0.00597 -0.00303 0.03458 0.03168 -1.97548 D11 2.07928 -0.00678 0.00099 -0.03915 -0.03821 2.04107 D12 0.01852 0.00051 -0.00049 0.00233 0.00178 0.02030 Item Value Threshold Converged? Maximum Force 0.019238 0.000450 NO RMS Force 0.008081 0.000300 NO Maximum Displacement 0.093716 0.001800 NO RMS Displacement 0.044000 0.001200 NO Predicted change in Energy=-6.400134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.597159 1.267522 -0.380757 2 13 0 -1.781694 -0.013238 2.033989 3 17 0 -2.674988 -0.976979 3.656335 4 17 0 0.303749 -0.036707 2.059526 5 17 0 -5.682607 1.241247 -0.304988 6 17 0 -2.806068 2.251153 -2.041494 7 35 0 -2.656135 -0.964471 -0.107273 8 35 0 -2.678913 2.218906 1.731733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.281349 0.000000 3 Cl 4.710233 2.087768 0.000000 4 Cl 4.782580 2.085732 3.508102 0.000000 5 Cl 2.086989 4.718226 5.445951 6.562053 0.000000 6 Cl 2.086001 4.773507 6.550059 5.632373 3.508538 7 Br 2.437645 2.500898 3.763676 3.783738 3.750175 8 Br 2.492171 2.424629 3.730655 3.753866 3.758486 6 7 8 6 Cl 0.000000 7 Br 3.755519 0.000000 8 Br 3.775506 3.676459 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.641417 -0.012455 0.001482 2 13 0 -1.639798 0.017318 0.002764 3 17 0 -2.716409 0.011677 -1.785993 4 17 0 -2.821580 -0.053560 1.719925 5 17 0 2.729270 0.065441 -1.777852 6 17 0 2.810580 -0.005476 1.729027 7 35 0 0.031663 -1.842966 -0.004518 8 35 0 -0.033169 1.832377 0.058746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5244591 0.3064991 0.2884827 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 758.3476193852 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 4002. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.12D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.014955 -0.000088 -0.000985 Ang= 1.72 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40208170 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 4002. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.006790003 0.006112216 -0.006779926 2 13 0.005543449 -0.008801180 0.007129464 3 17 -0.005406089 -0.001092236 0.001587678 4 17 0.004387068 0.002216790 -0.003954252 5 17 -0.003958087 -0.002172045 0.003757383 6 17 0.005769949 0.001252469 -0.001880146 7 35 0.001889181 0.001814299 0.003528569 8 35 -0.001435468 0.000669687 -0.003388771 ------------------------------------------------------------------- Cartesian Forces: Max 0.008801180 RMS 0.004412997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008148045 RMS 0.004475382 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 10 11 DE= -9.93D-03 DEPred=-6.40D-03 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 2.4000D+00 1.2184D+00 Trust test= 1.55D+00 RLast= 4.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08006 0.17088 0.17088 0.17088 0.17860 Eigenvalues --- 0.17992 0.20276 0.20979 0.22104 0.22181 Eigenvalues --- 0.22237 0.22247 0.22296 0.22583 0.23481 Eigenvalues --- 15.08719 16.17053 17.33546 RFO step: Lambda=-3.34866775D-03 EMin= 8.00621531D-02 Quartic linear search produced a step of 0.17185. Iteration 1 RMS(Cart)= 0.03287115 RMS(Int)= 0.00070211 Iteration 2 RMS(Cart)= 0.00060756 RMS(Int)= 0.00032454 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00032454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94384 0.00412 -0.01771 0.02333 0.00562 3.94946 R2 3.94197 0.00428 -0.01784 0.02433 0.00649 3.94846 R3 4.60648 0.00347 0.02621 0.01812 0.04433 4.65081 R4 4.70952 0.00033 0.02761 0.01889 0.04651 4.75603 R5 3.94531 0.00405 -0.01774 0.02288 0.00514 3.95045 R6 3.94146 0.00431 -0.01777 0.02455 0.00678 3.94825 R7 4.72601 -0.00071 0.02787 0.01899 0.04686 4.77287 R8 4.58189 0.00533 0.02585 0.01807 0.04392 4.62580 A1 1.99742 0.00801 0.01284 0.04037 0.05314 2.05056 A2 1.94997 -0.00055 -0.00310 -0.00306 -0.00662 1.94335 A3 1.92007 -0.00031 -0.00302 -0.00235 -0.00585 1.91422 A4 1.95484 -0.00092 -0.00369 -0.00493 -0.00919 1.94565 A5 1.93382 -0.00108 -0.00400 -0.00598 -0.01052 1.92330 A6 1.68324 -0.00781 -0.00163 -0.03722 -0.03918 1.64406 A7 1.99665 0.00800 0.01284 0.04037 0.05313 2.04979 A8 1.91787 -0.00036 -0.00308 -0.00261 -0.00610 1.91177 A9 1.94283 -0.00023 -0.00272 -0.00158 -0.00475 1.93808 A10 1.93457 -0.00101 -0.00404 -0.00604 -0.01068 1.92390 A11 1.96262 -0.00106 -0.00394 -0.00588 -0.01043 1.95219 A12 1.68509 -0.00801 -0.00162 -0.03732 -0.03926 1.64582 A13 1.45330 0.00815 0.00157 0.03709 0.03899 1.49228 A14 1.46115 0.00766 0.00166 0.03738 0.03938 1.50052 D1 -1.97932 0.00470 0.00555 0.02337 0.02861 -1.95070 D2 2.03668 -0.00507 -0.00635 -0.02540 -0.03140 2.00528 D3 0.02021 0.00036 0.00030 0.00157 0.00179 0.02199 D4 2.00286 -0.00464 -0.00552 -0.02284 -0.02806 1.97480 D5 -2.05418 0.00478 0.00601 0.02365 0.02927 -2.02491 D6 -0.02082 -0.00034 -0.00032 -0.00163 -0.00186 -0.02268 D7 1.99520 -0.00436 -0.00509 -0.02114 -0.02592 1.96928 D8 -2.06395 0.00506 0.00636 0.02505 0.03101 -2.03294 D9 -0.02077 -0.00034 -0.00032 -0.00162 -0.00184 -0.02262 D10 -1.97548 0.00467 0.00544 0.02289 0.02808 -1.94741 D11 2.04107 -0.00525 -0.00657 -0.02636 -0.03253 2.00854 D12 0.02030 0.00035 0.00031 0.00158 0.00180 0.02210 Item Value Threshold Converged? Maximum Force 0.008148 0.000450 NO RMS Force 0.004475 0.000300 NO Maximum Displacement 0.076001 0.001800 NO RMS Displacement 0.032882 0.001200 NO Predicted change in Energy=-1.888250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.627808 1.287284 -0.417946 2 13 0 -1.755951 -0.034229 2.074207 3 17 0 -2.694389 -0.990160 3.679094 4 17 0 0.333159 -0.028287 2.045034 5 17 0 -5.713724 1.236233 -0.298397 6 17 0 -2.779469 2.262409 -2.059648 7 35 0 -2.657192 -0.951807 -0.099488 8 35 0 -2.678442 2.205991 1.724218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.385421 0.000000 3 Cl 4.779515 2.090487 0.000000 4 Cl 4.846262 2.089322 3.572310 0.000000 5 Cl 2.089962 4.786156 5.467508 6.607229 0.000000 6 Cl 2.089434 4.838480 6.596939 5.637744 3.572799 7 Br 2.461105 2.525695 3.778960 3.793950 3.764236 8 Br 2.516781 2.447869 3.746621 3.763596 3.774168 6 7 8 6 Cl 0.000000 7 Br 3.766744 0.000000 8 Br 3.785636 3.646648 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.693450 -0.012845 -0.001276 2 13 0 -1.691827 0.018343 -0.000449 3 17 0 -2.727980 0.022030 -1.816078 4 17 0 -2.823512 -0.063636 1.753927 5 17 0 2.739267 0.074952 -1.808623 6 17 0 2.814017 -0.015107 1.762259 7 35 0 0.031515 -1.828007 -0.015220 8 35 0 -0.032988 1.817107 0.068567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205006 0.3009376 0.2875121 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 752.6254708703 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3985. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.72D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002746 -0.000117 0.000013 Ang= -0.32 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40485194 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3985. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002726885 0.003099685 -0.002245566 2 13 0.002209247 -0.005405054 0.002190063 3 17 -0.002967757 -0.000439879 0.000570768 4 17 0.002020462 0.001335907 -0.002396857 5 17 -0.001825535 -0.001275662 0.002211028 6 17 0.003224271 0.000498678 -0.000649338 7 35 0.001420108 0.003205773 0.003997231 8 35 -0.001353912 -0.001019448 -0.003677329 ------------------------------------------------------------------- Cartesian Forces: Max 0.005405054 RMS 0.002479066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004702781 RMS 0.002534331 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 10 11 12 DE= -2.77D-03 DEPred=-1.89D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 2.4000D+00 4.9921D-01 Trust test= 1.47D+00 RLast= 1.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06376 0.15361 0.17088 0.17088 0.17088 Eigenvalues --- 0.17978 0.18987 0.20463 0.21906 0.22023 Eigenvalues --- 0.22038 0.22068 0.22078 0.22398 0.22669 Eigenvalues --- 15.30624 16.10393 17.32994 RFO step: Lambda=-3.04931933D-04 EMin= 6.37622749D-02 Quartic linear search produced a step of 1.02591. Iteration 1 RMS(Cart)= 0.03634677 RMS(Int)= 0.00108179 Iteration 2 RMS(Cart)= 0.00079155 RMS(Int)= 0.00069728 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00069728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94946 0.00198 0.00576 -0.00068 0.00508 3.95454 R2 3.94846 0.00205 0.00665 -0.00076 0.00589 3.95435 R3 4.65081 0.00055 0.04548 -0.01856 0.02692 4.67773 R4 4.75603 -0.00197 0.04771 -0.01973 0.02799 4.78401 R5 3.95045 0.00197 0.00527 -0.00038 0.00489 3.95533 R6 3.94825 0.00206 0.00696 -0.00093 0.00603 3.95428 R7 4.77287 -0.00291 0.04807 -0.01998 0.02810 4.80097 R8 4.62580 0.00227 0.04506 -0.01816 0.02689 4.65270 A1 2.05056 0.00470 0.05452 0.00624 0.06053 2.11110 A2 1.94335 -0.00047 -0.00679 -0.00020 -0.00801 1.93534 A3 1.91422 -0.00034 -0.00600 -0.00011 -0.00713 1.90710 A4 1.94565 -0.00069 -0.00943 -0.00053 -0.01120 1.93445 A5 1.92330 -0.00086 -0.01079 -0.00128 -0.01320 1.91010 A6 1.64406 -0.00430 -0.04019 -0.00699 -0.04785 1.59621 A7 2.04979 0.00469 0.05451 0.00624 0.06052 2.11030 A8 1.91177 -0.00032 -0.00625 0.00013 -0.00700 1.90477 A9 1.93808 -0.00022 -0.00487 0.00048 -0.00538 1.93270 A10 1.92390 -0.00083 -0.01095 -0.00138 -0.01361 1.91029 A11 1.95219 -0.00083 -0.01070 -0.00128 -0.01329 1.93890 A12 1.64582 -0.00448 -0.04028 -0.00703 -0.04797 1.59785 A13 1.49228 0.00463 0.04000 0.00702 0.04767 1.53995 A14 1.50052 0.00414 0.04040 0.00698 0.04805 1.54858 D1 -1.95070 0.00266 0.02935 0.00380 0.03248 -1.91823 D2 2.00528 -0.00290 -0.03221 -0.00432 -0.03579 1.96949 D3 0.02199 0.00021 0.00183 0.00045 0.00208 0.02408 D4 1.97480 -0.00262 -0.02879 -0.00368 -0.03180 1.94300 D5 -2.02491 0.00267 0.03002 0.00350 0.03267 -1.99224 D6 -0.02268 -0.00019 -0.00190 -0.00046 -0.00216 -0.02484 D7 1.96928 -0.00240 -0.02659 -0.00287 -0.02880 1.94047 D8 -2.03294 0.00291 0.03181 0.00441 0.03531 -1.99763 D9 -0.02262 -0.00019 -0.00189 -0.00046 -0.00214 -0.02476 D10 -1.94741 0.00262 0.02881 0.00334 0.03160 -1.91580 D11 2.00854 -0.00304 -0.03337 -0.00473 -0.03724 1.97130 D12 0.02210 0.00020 0.00185 0.00045 0.00210 0.02420 Item Value Threshold Converged? Maximum Force 0.004703 0.000450 NO RMS Force 0.002534 0.000300 NO Maximum Displacement 0.078551 0.001800 NO RMS Displacement 0.036301 0.001200 NO Predicted change in Energy=-1.004767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.659227 1.307354 -0.456086 2 13 0 -1.730192 -0.055832 2.115774 3 17 0 -2.718095 -1.002305 3.699816 4 17 0 0.359873 -0.015850 2.022767 5 17 0 -5.743557 1.228436 -0.287185 6 17 0 -2.746090 2.271708 -2.073173 7 35 0 -2.658426 -0.925761 -0.083333 8 35 0 -2.678103 2.179683 1.708490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.491979 0.000000 3 Cl 4.846832 2.093073 0.000000 4 Cl 4.903952 2.092515 3.641355 0.000000 5 Cl 2.092651 4.850840 5.479580 6.643491 0.000000 6 Cl 2.092550 4.898649 6.636817 5.626424 3.641837 7 Br 2.475349 2.540564 3.784393 3.791269 3.768309 8 Br 2.531591 2.462101 3.753935 3.761441 3.779497 6 7 8 6 Cl 0.000000 7 Br 3.767088 0.000000 8 Br 3.783394 3.585359 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.746714 -0.000767 -0.014713 2 13 0 -1.745098 0.010985 0.017303 3 17 0 -2.735814 1.732158 -0.643756 4 17 0 -2.816157 -1.694276 0.586107 5 17 0 2.743535 1.745281 -0.595102 6 17 0 2.810061 -1.682635 0.632881 7 35 0 0.030064 -0.632764 -1.682359 8 35 0 -0.031453 0.580140 1.691048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205076 0.2961020 0.2887486 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 747.9704000048 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3973. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.31D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.824692 -0.565583 -0.000328 0.000011 Ang= -68.89 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40597790 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3973. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000862790 0.000595922 0.001767477 2 13 -0.000660942 -0.002578740 -0.002224675 3 17 -0.000464910 0.000037151 -0.000110544 4 17 0.000123940 0.000314803 -0.000560660 5 17 -0.000082511 -0.000277549 0.000465862 6 17 0.000577622 -0.000018225 0.000128494 7 35 0.001048982 0.001729916 0.002970709 8 35 -0.001404973 0.000196722 -0.002436662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002970709 RMS 0.001265527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003532950 RMS 0.000873949 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -1.13D-03 DEPred=-1.00D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.4000D+00 5.1430D-01 Trust test= 1.12D+00 RLast= 1.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06272 0.14152 0.17088 0.17088 0.17088 Eigenvalues --- 0.17976 0.19025 0.20690 0.21817 0.21834 Eigenvalues --- 0.21848 0.21855 0.22189 0.22601 0.22787 Eigenvalues --- 15.52535 16.00420 17.32564 RFO step: Lambda=-7.33901981D-05 EMin= 6.27232870D-02 Quartic linear search produced a step of 0.04261. Iteration 1 RMS(Cart)= 0.00529312 RMS(Int)= 0.00001948 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00001871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95454 0.00013 0.00022 0.00084 0.00105 3.95559 R2 3.95435 0.00014 0.00025 0.00089 0.00114 3.95549 R3 4.67773 -0.00057 0.00115 -0.00970 -0.00855 4.66918 R4 4.78401 -0.00266 0.00119 -0.01035 -0.00916 4.77485 R5 3.95533 0.00012 0.00021 0.00078 0.00098 3.95632 R6 3.95428 0.00015 0.00026 0.00094 0.00120 3.95548 R7 4.80097 -0.00353 0.00120 -0.01050 -0.00931 4.79166 R8 4.65270 0.00105 0.00115 -0.00945 -0.00831 4.64439 A1 2.11110 0.00105 0.00258 0.00272 0.00529 2.11639 A2 1.93534 -0.00036 -0.00034 -0.00096 -0.00133 1.93401 A3 1.90710 -0.00033 -0.00030 -0.00084 -0.00117 1.90592 A4 1.93445 -0.00034 -0.00048 -0.00086 -0.00137 1.93309 A5 1.91010 -0.00048 -0.00056 -0.00135 -0.00195 1.90816 A6 1.59621 0.00019 -0.00204 0.00065 -0.00141 1.59480 A7 2.11030 0.00105 0.00258 0.00270 0.00528 2.11558 A8 1.90477 -0.00026 -0.00030 -0.00065 -0.00097 1.90380 A9 1.93270 -0.00021 -0.00023 -0.00047 -0.00072 1.93198 A10 1.91029 -0.00047 -0.00058 -0.00144 -0.00206 1.90823 A11 1.93890 -0.00045 -0.00057 -0.00142 -0.00202 1.93688 A12 1.59785 0.00004 -0.00204 0.00063 -0.00143 1.59642 A13 1.53995 0.00014 0.00203 -0.00061 0.00144 1.54139 A14 1.54858 -0.00037 0.00205 -0.00068 0.00139 1.54996 D1 -1.91823 0.00037 0.00138 0.00088 0.00225 -1.91598 D2 1.96949 -0.00047 -0.00153 -0.00128 -0.00278 1.96670 D3 0.02408 0.00004 0.00009 0.00007 0.00015 0.02423 D4 1.94300 -0.00038 -0.00136 -0.00100 -0.00233 1.94066 D5 -1.99224 0.00037 0.00139 0.00083 0.00220 -1.99004 D6 -0.02484 -0.00001 -0.00009 -0.00007 -0.00016 -0.02499 D7 1.94047 -0.00027 -0.00123 -0.00044 -0.00165 1.93882 D8 -1.99763 0.00053 0.00150 0.00146 0.00294 -1.99469 D9 -0.02476 -0.00002 -0.00009 -0.00007 -0.00016 -0.02491 D10 -1.91580 0.00033 0.00135 0.00059 0.00192 -1.91388 D11 1.97130 -0.00054 -0.00159 -0.00148 -0.00305 1.96825 D12 0.02420 0.00003 0.00009 0.00007 0.00015 0.02436 Item Value Threshold Converged? Maximum Force 0.003533 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.013817 0.001800 NO RMS Displacement 0.005295 0.001200 NO Predicted change in Energy=-3.854510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.658203 1.306443 -0.454630 2 13 0 -1.731824 -0.055171 2.114632 3 17 0 -2.723602 -1.001001 3.697325 4 17 0 0.358529 -0.011967 2.015455 5 17 0 -5.742659 1.225083 -0.281590 6 17 0 -2.739131 2.270178 -2.069504 7 35 0 -2.658652 -0.922003 -0.080602 8 35 0 -2.678274 2.175873 1.705986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.487985 0.000000 3 Cl 4.841127 2.093593 0.000000 4 Cl 4.896292 2.093151 3.647794 0.000000 5 Cl 2.093208 4.844350 5.468265 6.635602 0.000000 6 Cl 2.093154 4.891718 6.630020 5.611647 3.648293 7 Br 2.470825 2.535638 3.779311 3.784839 3.763174 8 Br 2.526744 2.457705 3.749668 3.755608 3.774244 6 7 8 6 Cl 0.000000 7 Br 3.761944 0.000000 8 Br 3.777158 3.576188 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.744713 0.003604 -0.014765 2 13 0 -1.743098 0.006171 0.019936 3 17 0 -2.730723 1.844857 -0.144274 4 17 0 -2.808241 -1.793924 0.100002 5 17 0 2.737320 1.844748 -0.095005 6 17 0 2.803202 -1.794863 0.147752 7 35 0 0.029410 -0.146877 -1.786788 8 35 0 -0.030767 0.094278 1.780752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5210110 0.2967628 0.2900809 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 748.4560433851 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3971. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.25D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990385 -0.138341 -0.000104 -0.000060 Ang= -15.90 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40603835 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3971. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000598310 0.000886003 0.001430608 2 13 -0.000326099 -0.002859688 -0.001927921 3 17 -0.000216724 0.000075864 -0.000150758 4 17 -0.000043678 0.000202929 -0.000354918 5 17 0.000064899 -0.000172204 0.000274197 6 17 0.000304820 -0.000065718 0.000176176 7 35 0.001089465 0.000775460 0.002495757 8 35 -0.001470993 0.001157355 -0.001943141 ------------------------------------------------------------------- Cartesian Forces: Max 0.002859688 RMS 0.001135940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002956422 RMS 0.000740637 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -6.04D-05 DEPred=-3.85D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 2.4000D+00 6.3456D-02 Trust test= 1.57D+00 RLast= 2.12D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 0 0 0 0 1 0 Eigenvalues --- 0.06173 0.07587 0.17088 0.17088 0.17088 Eigenvalues --- 0.17976 0.18631 0.19795 0.20712 0.21811 Eigenvalues --- 0.21828 0.21843 0.21848 0.22608 0.22794 Eigenvalues --- 15.52594 15.97269 17.19923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.27932980D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30064 -1.30064 Iteration 1 RMS(Cart)= 0.00967938 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95559 -0.00004 0.00137 -0.00095 0.00042 3.95601 R2 3.95549 -0.00003 0.00148 -0.00101 0.00047 3.95596 R3 4.66918 0.00011 -0.01112 -0.00186 -0.01298 4.65620 R4 4.77485 -0.00207 -0.01191 -0.00210 -0.01401 4.76084 R5 3.95632 -0.00005 0.00128 -0.00101 0.00027 3.95659 R6 3.95548 -0.00002 0.00156 -0.00096 0.00061 3.95609 R7 4.79166 -0.00296 -0.01211 -0.00218 -0.01428 4.77738 R8 4.64439 0.00173 -0.01080 -0.00173 -0.01254 4.63185 A1 2.11639 0.00066 0.00688 0.00017 0.00706 2.12344 A2 1.93401 -0.00030 -0.00173 -0.00094 -0.00267 1.93134 A3 1.90592 -0.00026 -0.00153 -0.00077 -0.00229 1.90363 A4 1.93309 -0.00026 -0.00178 -0.00064 -0.00242 1.93066 A5 1.90816 -0.00037 -0.00253 -0.00089 -0.00342 1.90474 A6 1.59480 0.00044 -0.00183 0.00404 0.00221 1.59701 A7 2.11558 0.00065 0.00686 0.00018 0.00704 2.12262 A8 1.90380 -0.00019 -0.00126 -0.00059 -0.00186 1.90195 A9 1.93198 -0.00017 -0.00094 -0.00058 -0.00152 1.93045 A10 1.90823 -0.00035 -0.00267 -0.00102 -0.00370 1.90453 A11 1.93688 -0.00035 -0.00263 -0.00105 -0.00368 1.93321 A12 1.59642 0.00029 -0.00186 0.00404 0.00218 1.59860 A13 1.54139 -0.00011 0.00187 -0.00400 -0.00212 1.53927 A14 1.54996 -0.00062 0.00181 -0.00407 -0.00226 1.54770 D1 -1.91598 0.00016 0.00293 -0.00085 0.00207 -1.91390 D2 1.96670 -0.00024 -0.00362 0.00045 -0.00317 1.96354 D3 0.02423 0.00002 0.00020 -0.00016 0.00004 0.02427 D4 1.94066 -0.00018 -0.00304 0.00059 -0.00244 1.93822 D5 -1.99004 0.00018 0.00286 -0.00057 0.00229 -1.98775 D6 -0.02499 0.00001 -0.00020 0.00016 -0.00004 -0.02503 D7 1.93882 -0.00010 -0.00214 0.00099 -0.00115 1.93767 D8 -1.99469 0.00032 0.00382 -0.00011 0.00371 -1.99098 D9 -0.02491 0.00000 -0.00020 0.00016 -0.00004 -0.02495 D10 -1.91388 0.00013 0.00250 -0.00109 0.00141 -1.91247 D11 1.96825 -0.00031 -0.00396 0.00025 -0.00371 1.96455 D12 0.02436 0.00001 0.00020 -0.00016 0.00004 0.02440 Item Value Threshold Converged? Maximum Force 0.002956 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.025196 0.001800 NO RMS Displacement 0.009680 0.001200 NO Predicted change in Energy=-3.582283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.654377 1.303575 -0.449617 2 13 0 -1.736531 -0.052692 2.110060 3 17 0 -2.732674 -0.997444 3.690844 4 17 0 0.353611 -0.004931 2.002122 5 17 0 -5.738486 1.218919 -0.271378 6 17 0 -2.727456 2.266302 -2.060925 7 35 0 -2.659182 -0.919639 -0.078161 8 35 0 -2.678720 2.173345 1.704126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.474125 0.000000 3 Cl 4.825727 2.093738 0.000000 4 Cl 4.877211 2.093472 3.655410 0.000000 5 Cl 2.093429 4.827410 5.444848 6.616666 0.000000 6 Cl 2.093404 4.874093 6.613237 5.582098 3.655926 7 Br 2.463955 2.528081 3.770524 3.773751 3.754048 8 Br 2.519328 2.451070 3.742173 3.745493 3.765065 6 7 8 6 Cl 0.000000 7 Br 3.753163 0.000000 8 Br 3.766513 3.569801 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.737776 0.004704 -0.015086 2 13 0 -1.736166 0.005683 0.020515 3 17 0 -2.720147 1.851974 -0.061503 4 17 0 -2.792395 -1.801803 0.020467 5 17 0 2.724494 1.851007 -0.013957 6 17 0 2.789502 -1.803425 0.067883 7 35 0 0.028505 -0.066308 -1.788338 8 35 0 -0.029808 0.014970 1.780061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5209252 0.2984457 0.2923220 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 749.6567243835 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.11D-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= 0.999752 -0.022278 -0.000127 -0.000158 Ang= -2.55 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40607684 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000136133 0.001354606 0.000866600 2 13 0.000228790 -0.003308163 -0.001418213 3 17 0.000003996 0.000026931 -0.000037077 4 17 -0.000036463 0.000056274 -0.000082523 5 17 0.000040419 -0.000040789 0.000033957 6 17 0.000043910 -0.000026361 0.000058006 7 35 0.001149363 -0.000379162 0.001942451 8 35 -0.001566148 0.002316663 -0.001363203 ------------------------------------------------------------------- Cartesian Forces: Max 0.003308163 RMS 0.001128272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002750202 RMS 0.000671726 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -3.85D-05 DEPred=-3.58D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 2.4000D+00 9.3186D-02 Trust test= 1.07D+00 RLast= 3.11D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 0 0 0 0 1 0 Eigenvalues --- 0.06046 0.07147 0.17088 0.17088 0.17088 Eigenvalues --- 0.18022 0.18368 0.19060 0.20727 0.21815 Eigenvalues --- 0.21834 0.21850 0.21859 0.22613 0.22796 Eigenvalues --- 15.51323 15.95474 17.12908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-4.81768400D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43306 -0.97975 0.54669 Iteration 1 RMS(Cart)= 0.00256603 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95601 -0.00004 -0.00039 0.00022 -0.00018 3.95583 R2 3.95596 -0.00004 -0.00042 0.00025 -0.00017 3.95579 R3 4.65620 0.00111 -0.00095 0.00095 0.00000 4.65620 R4 4.76084 -0.00121 -0.00106 0.00086 -0.00020 4.76064 R5 3.95659 -0.00004 -0.00042 0.00018 -0.00024 3.95635 R6 3.95609 -0.00003 -0.00039 0.00028 -0.00011 3.95598 R7 4.77738 -0.00211 -0.00110 0.00081 -0.00029 4.77709 R8 4.63185 0.00275 -0.00089 0.00105 0.00016 4.63201 A1 2.12344 0.00012 0.00016 0.00148 0.00164 2.12508 A2 1.93134 -0.00014 -0.00043 -0.00065 -0.00108 1.93026 A3 1.90363 -0.00008 -0.00035 -0.00040 -0.00075 1.90288 A4 1.93066 -0.00008 -0.00030 -0.00048 -0.00077 1.92989 A5 1.90474 -0.00012 -0.00042 -0.00060 -0.00101 1.90372 A6 1.59701 0.00037 0.00173 0.00029 0.00201 1.59902 A7 2.12262 0.00012 0.00016 0.00147 0.00163 2.12425 A8 1.90195 -0.00003 -0.00027 -0.00030 -0.00058 1.90137 A9 1.93045 -0.00005 -0.00026 -0.00031 -0.00057 1.92988 A10 1.90453 -0.00011 -0.00048 -0.00070 -0.00117 1.90336 A11 1.93321 -0.00012 -0.00049 -0.00079 -0.00128 1.93193 A12 1.59860 0.00021 0.00172 0.00028 0.00200 1.60060 A13 1.53927 -0.00003 -0.00171 -0.00026 -0.00197 1.53730 A14 1.54770 -0.00055 -0.00174 -0.00029 -0.00204 1.54566 D1 -1.91390 -0.00005 -0.00033 0.00028 -0.00005 -1.91395 D2 1.96354 -0.00001 0.00015 -0.00076 -0.00061 1.96292 D3 0.02427 -0.00001 -0.00007 -0.00015 -0.00021 0.02406 D4 1.93822 0.00002 0.00022 -0.00050 -0.00029 1.93793 D5 -1.98775 0.00001 -0.00021 0.00066 0.00045 -1.98730 D6 -0.02503 0.00004 0.00007 0.00016 0.00022 -0.02481 D7 1.93767 0.00006 0.00040 -0.00012 0.00028 1.93795 D8 -1.99098 0.00010 0.00000 0.00102 0.00102 -1.98996 D9 -0.02495 0.00003 0.00007 0.00015 0.00022 -0.02473 D10 -1.91247 -0.00006 -0.00044 0.00012 -0.00032 -1.91279 D11 1.96455 -0.00007 0.00006 -0.00093 -0.00088 1.96367 D12 0.02440 -0.00002 -0.00007 -0.00015 -0.00022 0.02418 Item Value Threshold Converged? Maximum Force 0.002750 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.006823 0.001800 NO RMS Displacement 0.002567 0.001200 NO Predicted change in Energy=-1.750943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.653310 1.302919 -0.448298 2 13 0 -1.737844 -0.052126 2.108873 3 17 0 -2.734492 -0.996557 3.689364 4 17 0 0.352082 -0.003034 1.998512 5 17 0 -5.737217 1.217418 -0.269194 6 17 0 -2.724417 2.265259 -2.058582 7 35 0 -2.659614 -0.921271 -0.078672 8 35 0 -2.679004 2.174825 1.705069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.470488 0.000000 3 Cl 4.822040 2.093612 0.000000 4 Cl 4.871915 2.093413 3.656912 0.000000 5 Cl 2.093336 4.823063 5.439507 6.611471 0.000000 6 Cl 2.093312 4.869423 6.608966 5.574048 3.657436 7 Br 2.463955 2.527929 3.769532 3.772023 3.752590 8 Br 2.519222 2.451154 3.741414 3.743883 3.763909 6 7 8 6 Cl 0.000000 7 Br 3.752095 0.000000 8 Br 3.765010 3.573222 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.735957 0.004873 -0.015004 2 13 0 -1.734349 0.005604 0.020460 3 17 0 -2.717970 1.852390 -0.050811 4 17 0 -2.787898 -1.803347 0.010028 5 17 0 2.721332 1.851752 -0.003590 6 17 0 2.785945 -1.804599 0.057730 7 35 0 0.028479 -0.055569 -1.790375 8 35 0 -0.029760 0.004953 1.781860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202007 0.2988942 0.2926545 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 749.8889040488 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.07D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002884 -0.000002 -0.000073 Ang= -0.33 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40608056 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000132704 0.001358511 0.000857619 2 13 0.000263535 -0.003289390 -0.001425700 3 17 0.000020903 -0.000000125 0.000010275 4 17 0.000000933 0.000026454 -0.000032763 5 17 -0.000002640 -0.000014004 -0.000004670 6 17 0.000014510 -0.000001691 0.000008326 7 35 0.001141420 -0.000258194 0.002009837 8 35 -0.001571365 0.002178441 -0.001422924 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289390 RMS 0.001121236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002735902 RMS 0.000660798 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.72D-06 DEPred=-1.75D-06 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-03 DXNew= 2.4000D+00 1.6856D-02 Trust test= 2.12D+00 RLast= 5.62D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 0 0 1 0 Eigenvalues --- 0.05717 0.07288 0.10310 0.17088 0.17088 Eigenvalues --- 0.17089 0.18637 0.19289 0.20815 0.21821 Eigenvalues --- 0.21841 0.21852 0.21886 0.22603 0.22795 Eigenvalues --- 12.94406 15.52078 16.23042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-4.80915798D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27232 -1.48720 0.46411 -0.24923 Iteration 1 RMS(Cart)= 0.00248361 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95583 0.00000 -0.00005 0.00002 -0.00003 3.95580 R2 3.95579 0.00000 -0.00004 -0.00002 -0.00006 3.95573 R3 4.65620 0.00110 0.00066 0.00005 0.00071 4.65691 R4 4.76064 -0.00122 0.00047 -0.00013 0.00034 4.76098 R5 3.95635 0.00000 -0.00012 -0.00001 -0.00013 3.95622 R6 3.95598 0.00000 0.00003 0.00000 0.00003 3.95601 R7 4.77709 -0.00211 0.00038 -0.00021 0.00018 4.77727 R8 4.63201 0.00274 0.00083 0.00019 0.00102 4.63302 A1 2.12508 0.00002 0.00189 -0.00003 0.00186 2.12694 A2 1.93026 -0.00007 -0.00113 -0.00016 -0.00129 1.92897 A3 1.90288 -0.00002 -0.00075 0.00006 -0.00070 1.90218 A4 1.92989 -0.00002 -0.00080 0.00009 -0.00071 1.92918 A5 1.90372 -0.00004 -0.00104 0.00005 -0.00099 1.90273 A6 1.59902 0.00016 0.00174 0.00000 0.00174 1.60076 A7 2.12425 0.00002 0.00188 -0.00003 0.00185 2.12610 A8 1.90137 0.00002 -0.00058 0.00016 -0.00042 1.90095 A9 1.92988 0.00000 -0.00058 0.00008 -0.00050 1.92939 A10 1.90336 -0.00002 -0.00121 -0.00004 -0.00125 1.90211 A11 1.93193 -0.00004 -0.00134 -0.00015 -0.00148 1.93045 A12 1.60060 0.00001 0.00172 -0.00001 0.00171 1.60231 A13 1.53730 0.00018 -0.00169 0.00003 -0.00165 1.53564 A14 1.54566 -0.00034 -0.00176 -0.00001 -0.00177 1.54390 D1 -1.91395 -0.00005 0.00005 -0.00031 -0.00026 -1.91421 D2 1.96292 0.00000 -0.00079 -0.00021 -0.00100 1.96192 D3 0.02406 -0.00002 -0.00024 -0.00028 -0.00052 0.02354 D4 1.93793 0.00003 -0.00042 0.00013 -0.00029 1.93764 D5 -1.98730 0.00001 0.00063 0.00018 0.00081 -1.98649 D6 -0.02481 0.00005 0.00025 0.00029 0.00054 -0.02426 D7 1.93795 0.00005 0.00019 0.00040 0.00059 1.93855 D8 -1.98996 0.00008 0.00124 0.00046 0.00169 -1.98826 D9 -0.02473 0.00004 0.00025 0.00029 0.00054 -0.02419 D10 -1.91279 -0.00006 -0.00023 -0.00046 -0.00069 -1.91348 D11 1.96367 -0.00005 -0.00108 -0.00036 -0.00144 1.96223 D12 0.02418 -0.00003 -0.00025 -0.00028 -0.00053 0.02365 Item Value Threshold Converged? Maximum Force 0.002736 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.007615 0.001800 NO RMS Displacement 0.002485 0.001200 NO Predicted change in Energy=-1.871334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.652448 1.302564 -0.447334 2 13 0 -1.739027 -0.051893 2.108088 3 17 0 -2.735753 -0.996013 3.688625 4 17 0 0.350697 -0.000943 1.994482 5 17 0 -5.736252 1.216088 -0.267671 6 17 0 -2.720964 2.264394 -2.056384 7 35 0 -2.660471 -0.923008 -0.078918 8 35 0 -2.679597 2.176243 1.706184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467841 0.000000 3 Cl 4.819746 2.093543 0.000000 4 Cl 4.866905 2.093430 3.658751 0.000000 5 Cl 2.093322 4.819732 5.435869 6.606773 0.000000 6 Cl 2.093280 4.865410 6.605726 5.565642 3.659290 7 Br 2.464330 2.528023 3.769003 3.770454 3.751238 8 Br 2.519404 2.451691 3.741181 3.742450 3.763129 6 7 8 6 Cl 0.000000 7 Br 3.751475 0.000000 8 Br 3.763829 3.576635 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734629 0.005084 -0.014816 2 13 0 -1.733033 0.005365 0.020331 3 17 0 -2.716938 1.852579 -0.031205 4 17 0 -2.782946 -1.805510 -0.009087 5 17 0 2.718731 1.852413 0.015456 6 17 0 2.782488 -1.806246 0.038998 7 35 0 0.028448 -0.035821 -1.792509 8 35 0 -0.029689 -0.013346 1.783582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5194329 0.2992664 0.2929284 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 750.0479253761 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.05D-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= 0.999986 -0.005279 -0.000004 -0.000116 Ang= -0.61 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40608340 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000149334 0.001334055 0.000884291 2 13 0.000277507 -0.003227958 -0.001468205 3 17 0.000052946 -0.000014052 0.000034516 4 17 0.000009436 -0.000009102 0.000025247 5 17 -0.000014616 0.000020221 -0.000049754 6 17 -0.000030685 0.000009581 -0.000020268 7 35 0.001128860 -0.000103736 0.002088088 8 35 -0.001572782 0.001990991 -0.001493915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227958 RMS 0.001109815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002666343 RMS 0.000655747 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 Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.84D-06 DEPred=-1.87D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-03 DXNew= 2.4000D+00 1.8228D-02 Trust test= 1.52D+00 RLast= 6.08D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 1 0 Eigenvalues --- 0.05132 0.06441 0.09044 0.17088 0.17088 Eigenvalues --- 0.17089 0.19079 0.20193 0.21525 0.21827 Eigenvalues --- 0.21847 0.21861 0.22571 0.22793 0.23079 Eigenvalues --- 9.94196 15.51522 16.20320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.97790751D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72854 -0.75680 0.00000 0.06095 -0.03269 Iteration 1 RMS(Cart)= 0.00187196 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95580 0.00001 0.00001 -0.00001 0.00000 3.95580 R2 3.95573 0.00001 -0.00001 -0.00003 -0.00005 3.95568 R3 4.65691 0.00106 0.00060 0.00005 0.00066 4.65757 R4 4.76098 -0.00126 0.00035 -0.00019 0.00016 4.76114 R5 3.95622 0.00001 -0.00006 -0.00005 -0.00011 3.95611 R6 3.95601 0.00001 0.00005 0.00000 0.00005 3.95606 R7 4.77727 -0.00214 0.00024 -0.00030 -0.00006 4.77721 R8 4.63302 0.00267 0.00082 0.00025 0.00107 4.63409 A1 2.12694 -0.00009 0.00128 -0.00005 0.00123 2.12818 A2 1.92897 0.00001 -0.00088 -0.00018 -0.00106 1.92791 A3 1.90218 0.00004 -0.00046 0.00007 -0.00039 1.90179 A4 1.92918 0.00005 -0.00047 0.00011 -0.00036 1.92882 A5 1.90273 0.00004 -0.00066 0.00007 -0.00059 1.90214 A6 1.60076 -0.00002 0.00110 0.00000 0.00110 1.60186 A7 2.12610 -0.00009 0.00127 -0.00005 0.00123 2.12732 A8 1.90095 0.00007 -0.00027 0.00019 -0.00008 1.90087 A9 1.92939 0.00005 -0.00033 0.00009 -0.00024 1.92915 A10 1.90211 0.00007 -0.00084 -0.00003 -0.00087 1.90124 A11 1.93045 0.00005 -0.00101 -0.00016 -0.00117 1.92928 A12 1.60231 -0.00017 0.00108 -0.00002 0.00106 1.60337 A13 1.53564 0.00035 -0.00104 0.00005 -0.00099 1.53465 A14 1.54390 -0.00016 -0.00112 -0.00001 -0.00113 1.54277 D1 -1.91421 -0.00006 -0.00017 -0.00043 -0.00061 -1.91482 D2 1.96192 0.00001 -0.00071 -0.00029 -0.00101 1.96091 D3 0.02354 -0.00003 -0.00037 -0.00039 -0.00076 0.02278 D4 1.93764 0.00006 -0.00021 0.00022 0.00001 1.93765 D5 -1.98649 0.00001 0.00058 0.00028 0.00086 -1.98563 D6 -0.02426 0.00005 0.00039 0.00040 0.00079 -0.02348 D7 1.93855 0.00005 0.00040 0.00052 0.00092 1.93947 D8 -1.98826 0.00005 0.00120 0.00059 0.00178 -1.98648 D9 -0.02419 0.00005 0.00038 0.00040 0.00079 -0.02340 D10 -1.91348 -0.00005 -0.00047 -0.00060 -0.00107 -1.91455 D11 1.96223 -0.00003 -0.00102 -0.00046 -0.00147 1.96076 D12 0.02365 -0.00004 -0.00037 -0.00039 -0.00077 0.02289 Item Value Threshold Converged? Maximum Force 0.002666 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.006230 0.001800 NO RMS Displacement 0.001873 0.001200 NO Predicted change in Energy=-1.463006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.651852 1.302488 -0.446754 2 13 0 -1.739904 -0.051939 2.107665 3 17 0 -2.735901 -0.995888 3.688687 4 17 0 0.349644 0.000744 1.991185 5 17 0 -5.735651 1.215392 -0.267345 6 17 0 -2.718159 2.263836 -2.054779 7 35 0 -2.661566 -0.924286 -0.078721 8 35 0 -2.680426 2.177086 1.707134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466276 0.000000 3 Cl 4.819062 2.093485 0.000000 4 Cl 4.863132 2.093455 3.659969 0.000000 5 Cl 2.093321 4.817965 5.434928 6.603570 0.000000 6 Cl 2.093255 4.862688 6.604053 5.559032 3.660521 7 Br 2.464677 2.527990 3.768821 3.769294 3.750173 8 Br 2.519488 2.452256 3.741309 3.741453 3.762688 6 7 8 6 Cl 0.000000 7 Br 3.751284 0.000000 8 Br 3.763103 3.578847 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733837 0.005231 -0.014592 2 13 0 -1.732264 0.005015 0.020155 3 17 0 -2.717298 1.852045 -0.009284 4 17 0 -2.778852 -1.807345 -0.030427 5 17 0 2.717435 1.852362 0.036715 6 17 0 2.779969 -1.807576 0.017960 7 35 0 0.028376 -0.013616 -1.793828 8 35 0 -0.029569 -0.033655 1.784494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5189327 0.2994965 0.2930960 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 750.1407252414 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-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= 0.999983 -0.005893 -0.000011 -0.000123 Ang= -0.68 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40608591 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000157497 0.001309713 0.000910933 2 13 0.000289059 -0.003162046 -0.001504021 3 17 0.000070754 -0.000022429 0.000048158 4 17 0.000012636 -0.000035005 0.000066177 5 17 -0.000021094 0.000046470 -0.000079767 6 17 -0.000059051 0.000014881 -0.000037932 7 35 0.001120303 -0.000001472 0.002134129 8 35 -0.001570104 0.001849888 -0.001537677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162046 RMS 0.001099302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600217 RMS 0.000654568 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 11 12 13 14 15 16 17 18 DE= -2.51D-06 DEPred=-1.46D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-03 DXNew= 2.4000D+00 1.5006D-02 Trust test= 1.72D+00 RLast= 5.00D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 1 0 Eigenvalues --- 0.03673 0.06215 0.07963 0.17088 0.17088 Eigenvalues --- 0.17089 0.19053 0.20466 0.21700 0.21830 Eigenvalues --- 0.21849 0.21867 0.22588 0.22793 0.29577 Eigenvalues --- 6.11807 15.51235 16.19286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.77050995D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.51329 -4.10397 0.00000 0.58591 0.00477 Iteration 1 RMS(Cart)= 0.00467009 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95580 0.00001 0.00011 -0.00006 0.00006 3.95586 R2 3.95568 0.00001 -0.00003 -0.00009 -0.00012 3.95556 R3 4.65757 0.00102 0.00195 -0.00006 0.00189 4.65946 R4 4.76114 -0.00128 0.00054 -0.00053 0.00002 4.76116 R5 3.95611 0.00001 -0.00017 -0.00010 -0.00027 3.95584 R6 3.95606 0.00001 0.00021 -0.00007 0.00015 3.95620 R7 4.77721 -0.00216 -0.00008 -0.00073 -0.00081 4.77640 R8 4.63409 0.00260 0.00312 0.00030 0.00342 4.63751 A1 2.12818 -0.00016 0.00223 -0.00039 0.00184 2.13001 A2 1.92791 0.00006 -0.00230 -0.00015 -0.00245 1.92547 A3 1.90179 0.00007 -0.00049 0.00014 -0.00035 1.90144 A4 1.92882 0.00008 -0.00039 0.00018 -0.00021 1.92861 A5 1.90214 0.00009 -0.00086 0.00020 -0.00066 1.90148 A6 1.60186 -0.00014 0.00163 0.00019 0.00181 1.60367 A7 2.12732 -0.00016 0.00222 -0.00038 0.00184 2.12916 A8 1.90087 0.00010 0.00031 0.00028 0.00059 1.90146 A9 1.92915 0.00008 -0.00020 0.00011 -0.00010 1.92905 A10 1.90124 0.00012 -0.00160 0.00010 -0.00150 1.89975 A11 1.92928 0.00012 -0.00245 -0.00010 -0.00255 1.92673 A12 1.60337 -0.00028 0.00152 0.00015 0.00167 1.60505 A13 1.53465 0.00046 -0.00133 -0.00010 -0.00143 1.53322 A14 1.54277 -0.00004 -0.00171 -0.00021 -0.00193 1.54084 D1 -1.91482 -0.00007 -0.00196 -0.00095 -0.00291 -1.91773 D2 1.96091 0.00002 -0.00257 -0.00041 -0.00298 1.95793 D3 0.02278 -0.00003 -0.00223 -0.00074 -0.00298 0.01980 D4 1.93765 0.00008 0.00039 0.00071 0.00110 1.93875 D5 -1.98563 0.00001 0.00226 0.00047 0.00273 -1.98290 D6 -0.02348 0.00006 0.00232 0.00077 0.00309 -0.02039 D7 1.93947 0.00005 0.00273 0.00099 0.00372 1.94319 D8 -1.98648 0.00002 0.00464 0.00079 0.00543 -1.98105 D9 -0.02340 0.00006 0.00231 0.00077 0.00307 -0.02033 D10 -1.91455 -0.00005 -0.00318 -0.00113 -0.00431 -1.91886 D11 1.96076 0.00000 -0.00380 -0.00059 -0.00438 1.95637 D12 0.02289 -0.00004 -0.00225 -0.00075 -0.00300 0.01989 Item Value Threshold Converged? Maximum Force 0.002600 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.014877 0.001800 NO RMS Displacement 0.004674 0.001200 NO Predicted change in Energy=-1.113367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.650703 1.302901 -0.445874 2 13 0 -1.741744 -0.052723 2.107180 3 17 0 -2.733304 -0.996593 3.690846 4 17 0 0.347333 0.004718 1.983313 5 17 0 -5.734771 1.215123 -0.269597 6 17 0 -2.711507 2.262844 -2.051448 7 35 0 -2.665479 -0.927089 -0.077028 8 35 0 -2.683640 2.178253 1.709680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.464091 0.000000 3 Cl 4.820970 2.093342 0.000000 4 Cl 4.854948 2.093533 3.661778 0.000000 5 Cl 2.093351 4.816718 5.439265 6.597929 0.000000 6 Cl 2.093191 4.857621 6.602905 5.543909 3.662354 7 Br 2.465678 2.527562 3.769126 3.767002 3.747893 8 Br 2.519497 2.454064 3.742611 3.739776 3.762254 6 7 8 6 Cl 0.000000 7 Br 3.751816 0.000000 8 Br 3.762182 3.582709 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.732700 0.005406 -0.013866 2 13 0 -1.731231 0.003704 0.019473 3 17 0 -2.721921 1.847351 0.059211 4 17 0 -2.768970 -1.810779 -0.097278 5 17 0 2.717167 1.849115 0.103102 6 17 0 2.774723 -1.809656 -0.048289 7 35 0 0.028012 0.056384 -1.794599 8 35 0 -0.029043 -0.096697 1.784383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5181062 0.2998260 0.2933038 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 750.2541436339 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.01D-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= 0.999830 -0.018433 -0.000055 -0.000364 Ang= -2.11 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40609515 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000152589 0.001242591 0.000980864 2 13 0.000313167 -0.002958828 -0.001577737 3 17 0.000082033 -0.000032522 0.000060861 4 17 0.000015041 -0.000082591 0.000135878 5 17 -0.000028399 0.000098981 -0.000124263 6 17 -0.000092652 0.000016297 -0.000063105 7 35 0.001104551 0.000190431 0.002197778 8 35 -0.001546329 0.001525641 -0.001610275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958828 RMS 0.001067425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002401657 RMS 0.000650353 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 11 12 13 14 15 16 17 18 19 DE= -9.24D-06 DEPred=-1.11D-06 R= 8.30D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 2.4000D+00 4.1806D-02 Trust test= 8.30D+00 RLast= 1.39D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 1 0 Eigenvalues --- 0.01750 0.06270 0.07521 0.17088 0.17088 Eigenvalues --- 0.17089 0.19041 0.20550 0.21727 0.21836 Eigenvalues --- 0.21854 0.21878 0.22583 0.22791 0.43717 Eigenvalues --- 3.72897 15.50929 16.19414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.70070177D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.07369 0.00000 -2.98313 0.00000 0.90944 Iteration 1 RMS(Cart)= 0.01193130 RMS(Int)= 0.00005142 Iteration 2 RMS(Cart)= 0.00005755 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95586 0.00001 0.00030 -0.00007 0.00023 3.95609 R2 3.95556 0.00001 -0.00014 -0.00011 -0.00025 3.95531 R3 4.65946 0.00093 0.00464 -0.00061 0.00403 4.66348 R4 4.76116 -0.00135 0.00023 -0.00164 -0.00140 4.75975 R5 3.95584 0.00002 -0.00045 -0.00013 -0.00058 3.95526 R6 3.95620 0.00000 0.00048 -0.00008 0.00040 3.95661 R7 4.77640 -0.00218 -0.00170 -0.00206 -0.00377 4.77263 R8 4.63751 0.00240 0.00823 0.00016 0.00839 4.64590 A1 2.13001 -0.00026 0.00318 -0.00030 0.00288 2.13289 A2 1.92547 0.00017 -0.00511 -0.00023 -0.00533 1.92014 A3 1.90144 0.00012 -0.00021 0.00014 -0.00007 1.90137 A4 1.92861 0.00012 0.00016 0.00010 0.00025 1.92886 A5 1.90148 0.00017 -0.00077 0.00023 -0.00053 1.90095 A6 1.60367 -0.00033 0.00263 0.00022 0.00282 1.60649 A7 2.12916 -0.00026 0.00319 -0.00026 0.00292 2.13208 A8 1.90146 0.00012 0.00195 0.00034 0.00229 1.90375 A9 1.92905 0.00010 0.00027 0.00002 0.00029 1.92934 A10 1.89975 0.00022 -0.00270 0.00012 -0.00257 1.89717 A11 1.92673 0.00024 -0.00520 -0.00023 -0.00542 1.92131 A12 1.60505 -0.00046 0.00229 0.00015 0.00241 1.60745 A13 1.53322 0.00063 -0.00172 -0.00003 -0.00178 1.53144 A14 1.54084 0.00017 -0.00288 -0.00027 -0.00317 1.53767 D1 -1.91773 -0.00007 -0.00702 -0.00175 -0.00876 -1.92649 D2 1.95793 0.00002 -0.00680 -0.00118 -0.00800 1.94994 D3 0.01980 -0.00005 -0.00708 -0.00154 -0.00864 0.01116 D4 1.93875 0.00015 0.00283 0.00146 0.00428 1.94303 D5 -1.98290 0.00003 0.00630 0.00137 0.00766 -1.97524 D6 -0.02039 0.00007 0.00734 0.00160 0.00892 -0.01147 D7 1.94319 0.00001 0.00883 0.00173 0.01055 1.95374 D8 -1.98105 -0.00005 0.01249 0.00176 0.01424 -1.96682 D9 -0.02033 0.00006 0.00731 0.00159 0.00889 -0.01144 D10 -1.91886 -0.00001 -0.01024 -0.00199 -0.01222 -1.93108 D11 1.95637 0.00004 -0.01005 -0.00140 -0.01145 1.94492 D12 0.01989 -0.00005 -0.00713 -0.00155 -0.00869 0.01120 Item Value Threshold Converged? Maximum Force 0.002402 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.034926 0.001800 NO RMS Displacement 0.011947 0.001200 NO Predicted change in Energy=-7.078647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.648463 1.304564 -0.444381 2 13 0 -1.745570 -0.055384 2.106635 3 17 0 -2.723305 -0.999562 3.698287 4 17 0 0.342214 0.014050 1.964831 5 17 0 -5.733529 1.216584 -0.278870 6 17 0 -2.695779 2.260670 -2.044118 7 35 0 -2.676341 -0.932775 -0.071059 8 35 0 -2.693044 2.179285 1.715748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.460945 0.000000 3 Cl 4.829763 2.093035 0.000000 4 Cl 4.836862 2.093746 3.664654 0.000000 5 Cl 2.093474 4.817920 5.458070 6.587483 0.000000 6 Cl 2.093061 4.847241 6.603414 5.508935 3.665262 7 Br 2.467808 2.525569 3.770230 3.762047 3.742904 8 Br 2.518753 2.458505 3.746524 3.736720 3.761628 6 7 8 6 Cl 0.000000 7 Br 3.753856 0.000000 8 Br 3.760747 3.588576 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.730969 0.005379 -0.012104 2 13 0 -1.729847 0.000184 0.017293 3 17 0 -2.737324 1.820985 0.241950 4 17 0 -2.745782 -1.806525 -0.278427 5 17 0 2.720604 1.826741 0.280987 6 17 0 2.762922 -1.802752 -0.228064 7 35 0 0.026719 0.245119 -1.780757 8 35 0 -0.027340 -0.265861 1.770842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5168426 0.3003184 0.2936081 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 750.4113756321 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.98D-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= 0.998763 -0.049725 -0.000139 -0.000907 Ang= -5.70 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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40611674 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000083325 0.001108347 0.001120199 2 13 0.000379461 -0.002460537 -0.001694396 3 17 0.000077658 -0.000040710 0.000070340 4 17 0.000014711 -0.000173724 0.000264508 5 17 -0.000033543 0.000205830 -0.000200012 6 17 -0.000134310 0.000003745 -0.000102787 7 35 0.001077525 0.000460238 0.002225553 8 35 -0.001464827 0.000896810 -0.001683405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002460537 RMS 0.000997797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153404 RMS 0.000649213 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 11 12 13 14 15 16 17 18 19 20 DE= -2.16D-05 DEPred=-7.08D-06 R= 3.05D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 2.4000D+00 1.0976D-01 Trust test= 3.05D+00 RLast= 3.66D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 1 0 Eigenvalues --- 0.01017 0.06395 0.07347 0.17088 0.17088 Eigenvalues --- 0.17089 0.19033 0.20592 0.21728 0.21845 Eigenvalues --- 0.21863 0.21896 0.22572 0.22788 0.55434 Eigenvalues --- 2.96332 15.50579 16.20198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.07308735D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.68912 0.00000 -8.60602 6.91690 0.00000 Iteration 1 RMS(Cart)= 0.02015405 RMS(Int)= 0.00014370 Iteration 2 RMS(Cart)= 0.00015845 RMS(Int)= 0.00003966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95609 0.00001 0.00050 0.00001 0.00050 3.95660 R2 3.95531 0.00002 -0.00030 0.00004 -0.00026 3.95505 R3 4.66348 0.00079 0.00545 -0.00101 0.00444 4.66793 R4 4.75975 -0.00145 -0.00345 -0.00229 -0.00574 4.75402 R5 3.95526 0.00004 -0.00068 0.00003 -0.00065 3.95462 R6 3.95661 -0.00001 0.00059 -0.00002 0.00058 3.95718 R7 4.77263 -0.00215 -0.00730 -0.00280 -0.01010 4.76253 R8 4.64590 0.00195 0.01257 -0.00007 0.01249 4.65839 A1 2.13289 -0.00043 -0.00057 0.00011 -0.00046 2.13243 A2 1.92014 0.00040 -0.00583 0.00019 -0.00560 1.91453 A3 1.90137 0.00018 0.00197 -0.00005 0.00189 1.90327 A4 1.92886 0.00015 0.00258 -0.00055 0.00202 1.93088 A5 1.90095 0.00029 0.00205 0.00004 0.00213 1.90309 A6 1.60649 -0.00063 0.00024 0.00030 0.00046 1.60695 A7 2.13208 -0.00041 -0.00045 0.00022 -0.00024 2.13184 A8 1.90375 0.00012 0.00543 -0.00013 0.00529 1.90904 A9 1.92934 0.00010 0.00198 -0.00052 0.00148 1.93082 A10 1.89717 0.00040 -0.00087 0.00023 -0.00063 1.89654 A11 1.92131 0.00045 -0.00540 0.00000 -0.00541 1.91590 A12 1.60745 -0.00072 -0.00044 0.00021 -0.00032 1.60714 A13 1.53144 0.00086 0.00143 -0.00009 0.00125 1.53269 A14 1.53767 0.00049 -0.00080 -0.00038 -0.00128 1.53638 D1 -1.92649 -0.00008 -0.01552 -0.00195 -0.01749 -1.94398 D2 1.94994 0.00002 -0.01158 -0.00177 -0.01339 1.93655 D3 0.01116 -0.00006 -0.01436 -0.00184 -0.01626 -0.00510 D4 1.94303 0.00029 0.00901 0.00221 0.01118 1.95422 D5 -1.97524 0.00010 0.01161 0.00236 0.01395 -1.96129 D6 -0.01147 0.00007 0.01483 0.00190 0.01668 0.00521 D7 1.95374 -0.00008 0.01773 0.00139 0.01909 1.97283 D8 -1.96682 -0.00021 0.02090 0.00177 0.02266 -1.94415 D9 -0.01144 0.00007 0.01478 0.00189 0.01664 0.00521 D10 -1.93108 0.00009 -0.02050 -0.00170 -0.02220 -1.95328 D11 1.94492 0.00015 -0.01655 -0.00151 -0.01808 1.92684 D12 0.01120 -0.00007 -0.01444 -0.00185 -0.01631 -0.00511 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.046416 0.001800 NO RMS Displacement 0.020155 0.001200 NO Predicted change in Energy=-3.877774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.646634 1.308372 -0.443400 2 13 0 -1.749368 -0.060896 2.106968 3 17 0 -2.699230 -1.006847 3.713922 4 17 0 0.336203 0.026571 1.940268 5 17 0 -5.733924 1.224650 -0.302110 6 17 0 -2.674394 2.257591 -2.035271 7 35 0 -2.695382 -0.938442 -0.057865 8 35 0 -2.711086 2.176436 1.724559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.461053 0.000000 3 Cl 4.851921 2.092692 0.000000 4 Cl 4.815379 2.094050 3.664376 0.000000 5 Cl 2.093741 4.830422 5.506129 6.581041 0.000000 6 Cl 2.092923 4.836238 6.611384 5.463154 3.664907 7 Br 2.470160 2.520224 3.772409 3.756900 3.737828 8 Br 2.515717 2.465115 3.753797 3.735562 3.761759 6 7 8 6 Cl 0.000000 7 Br 3.758352 0.000000 8 Br 3.760885 3.588836 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.730659 0.003332 -0.010266 2 13 0 -1.730309 -0.004463 0.012718 3 17 0 -2.769196 1.762797 0.433277 4 17 0 -2.715379 -1.786767 -0.475214 5 17 0 2.736819 1.776631 0.465971 6 17 0 2.747532 -1.778484 -0.424303 7 35 0 0.023695 0.453017 -1.738199 8 35 0 -0.023717 -0.440054 1.737419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5168607 0.3002682 0.2935093 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 750.3670179592 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.97D-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= 0.998546 -0.053887 -0.000270 -0.001245 Ang= -6.18 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40616071 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000169376 0.001007864 0.001195092 2 13 0.000490223 -0.001740796 -0.001654370 3 17 -0.000023994 -0.000026083 0.000032854 4 17 -0.000001277 -0.000224677 0.000325196 5 17 -0.000013877 0.000281254 -0.000207372 6 17 -0.000074017 -0.000039574 -0.000100141 7 35 0.001055516 0.000396981 0.001965236 8 35 -0.001263197 0.000345032 -0.001556495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965236 RMS 0.000867217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001896180 RMS 0.000589888 Search for a local minimum. Step number 21 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -4.40D-05 DEPred=-3.88D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 2.4000D+00 1.8991D-01 Trust test= 1.13D+00 RLast= 6.33D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.00516 0.06473 0.07318 0.17088 0.17088 Eigenvalues --- 0.17092 0.19043 0.20683 0.21682 0.21843 Eigenvalues --- 0.21866 0.21910 0.22558 0.22786 0.43357 Eigenvalues --- 2.14225 15.50787 16.20554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.45038579D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.20062 -7.06328 7.02136 -3.15870 0.00000 Iteration 1 RMS(Cart)= 0.03606930 RMS(Int)= 0.00044084 Iteration 2 RMS(Cart)= 0.00050060 RMS(Int)= 0.00009929 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95660 -0.00001 0.00089 -0.00016 0.00073 3.95733 R2 3.95505 0.00002 -0.00027 0.00020 -0.00006 3.95499 R3 4.66793 0.00076 0.00465 -0.00104 0.00361 4.67154 R4 4.75402 -0.00143 -0.01289 -0.00277 -0.01566 4.73836 R5 3.95462 0.00005 -0.00068 0.00024 -0.00044 3.95418 R6 3.95718 -0.00004 0.00076 -0.00024 0.00051 3.95770 R7 4.76253 -0.00190 -0.02034 -0.00344 -0.02377 4.73876 R8 4.65839 0.00138 0.01836 0.00018 0.01853 4.67692 A1 2.13243 -0.00041 -0.00679 0.00148 -0.00533 2.12710 A2 1.91453 0.00056 -0.00507 0.00073 -0.00423 1.91030 A3 1.90327 0.00015 0.00522 -0.00033 0.00483 1.90810 A4 1.93088 0.00002 0.00482 -0.00185 0.00295 1.93383 A5 1.90309 0.00028 0.00679 -0.00054 0.00636 1.90945 A6 1.60695 -0.00067 -0.00372 0.00012 -0.00379 1.60316 A7 2.13184 -0.00038 -0.00625 0.00161 -0.00467 2.12717 A8 1.90904 -0.00001 0.00995 -0.00107 0.00889 1.91793 A9 1.93082 -0.00001 0.00332 -0.00146 0.00195 1.93277 A10 1.89654 0.00046 0.00319 0.00033 0.00356 1.90010 A11 1.91590 0.00056 -0.00441 0.00014 -0.00427 1.91163 A12 1.60714 -0.00070 -0.00505 0.00001 -0.00524 1.60190 A13 1.53269 0.00079 0.00636 0.00011 0.00624 1.53893 A14 1.53638 0.00057 0.00208 -0.00027 0.00153 1.53791 D1 -1.94398 -0.00006 -0.03132 -0.00210 -0.03347 -1.97746 D2 1.93655 -0.00003 -0.02139 -0.00315 -0.02465 1.91189 D3 -0.00510 -0.00006 -0.02809 -0.00228 -0.03051 -0.03561 D4 1.95422 0.00043 0.02272 0.00309 0.02570 1.97991 D5 -1.96129 0.00024 0.02368 0.00436 0.02802 -1.93327 D6 0.00521 0.00006 0.02866 0.00232 0.03087 0.03608 D7 1.97283 -0.00023 0.03208 0.00055 0.03253 2.00536 D8 -1.94415 -0.00036 0.03468 0.00211 0.03681 -1.90734 D9 0.00521 0.00006 0.02863 0.00232 0.03087 0.03608 D10 -1.95328 0.00024 -0.03744 -0.00085 -0.03827 -1.99156 D11 1.92684 0.00026 -0.02747 -0.00190 -0.02942 1.89742 D12 -0.00511 -0.00006 -0.02813 -0.00228 -0.03046 -0.03557 Item Value Threshold Converged? Maximum Force 0.001896 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.089747 0.001800 NO RMS Displacement 0.036010 0.001200 NO Predicted change in Energy=-8.314060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.646189 1.314962 -0.441787 2 13 0 -1.752343 -0.070571 2.107336 3 17 0 -2.651738 -1.020740 3.740328 4 17 0 0.328840 0.045867 1.904097 5 17 0 -5.737085 1.245580 -0.348473 6 17 0 -2.640860 2.249897 -2.021469 7 35 0 -2.728413 -0.943427 -0.031282 8 35 0 -2.746027 2.165865 1.738321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.464735 0.000000 3 Cl 4.892293 2.092462 0.000000 4 Cl 4.786923 2.094322 3.659678 0.000000 5 Cl 2.094126 4.862245 5.601238 6.580944 0.000000 6 Cl 2.092889 4.818824 6.625367 5.393230 3.659805 7 Br 2.472073 2.507644 3.773182 3.751159 3.734229 8 Br 2.507430 2.474919 3.764488 3.738540 3.761391 6 7 8 6 Cl 0.000000 7 Br 3.763751 0.000000 8 Br 3.762199 3.577639 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.731701 -0.003420 -0.009334 2 13 0 -1.732997 -0.009945 0.005079 3 17 0 -2.824224 1.719546 0.448342 4 17 0 -2.673214 -1.811615 -0.501051 5 17 0 2.776907 1.746777 0.469962 6 17 0 2.719804 -1.793273 -0.456840 7 35 0 0.016824 0.503132 -1.716303 8 35 0 -0.015990 -0.430865 1.737111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5191960 0.2995150 0.2930896 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 750.1964938229 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3983. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-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= 0.999981 -0.005999 -0.000796 -0.001354 Ang= -0.71 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40622299 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3983. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000696747 0.001051167 0.001018155 2 13 0.000612620 -0.000698020 -0.001160929 3 17 -0.000222945 0.000025897 -0.000052990 4 17 -0.000007517 -0.000202436 0.000274608 5 17 0.000018664 0.000273678 -0.000122390 6 17 0.000101196 -0.000115500 -0.000044019 7 35 0.000978459 -0.000456368 0.001054888 8 35 -0.000783730 0.000121583 -0.000967323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160929 RMS 0.000611211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001050736 RMS 0.000415851 Search for a local minimum. Step number 22 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -6.23D-05 DEPred=-8.31D-06 R= 7.49D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.4000D+00 3.4450D-01 Trust test= 7.49D+00 RLast= 1.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.00520 0.06392 0.07070 0.17088 0.17088 Eigenvalues --- 0.17095 0.19015 0.20479 0.21530 0.21819 Eigenvalues --- 0.21857 0.21881 0.22559 0.22787 0.29103 Eigenvalues --- 1.99812 15.51812 16.20167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.51850064D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89985 -2.45006 2.22464 -0.67443 0.00000 Iteration 1 RMS(Cart)= 0.01055629 RMS(Int)= 0.00006091 Iteration 2 RMS(Cart)= 0.00004437 RMS(Int)= 0.00004742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95733 -0.00003 0.00003 -0.00008 -0.00005 3.95728 R2 3.95499 0.00003 0.00018 0.00013 0.00031 3.95530 R3 4.67154 0.00105 -0.00092 0.00165 0.00073 4.67227 R4 4.73836 -0.00101 -0.00614 0.00062 -0.00552 4.73283 R5 3.95418 0.00004 0.00022 0.00008 0.00029 3.95447 R6 3.95770 -0.00005 -0.00016 -0.00005 -0.00021 3.95748 R7 4.73876 -0.00104 -0.00827 0.00021 -0.00806 4.73070 R8 4.67692 0.00070 0.00297 0.00238 0.00535 4.68227 A1 2.12710 -0.00014 -0.00214 -0.00067 -0.00280 2.12429 A2 1.91030 0.00055 0.00128 0.00138 0.00261 1.91291 A3 1.90810 0.00003 0.00137 0.00037 0.00177 1.90987 A4 1.93383 -0.00030 -0.00030 -0.00126 -0.00155 1.93228 A5 1.90945 0.00007 0.00206 0.00022 0.00222 1.91167 A6 1.60316 -0.00024 -0.00221 0.00024 -0.00188 1.60128 A7 2.12717 -0.00011 -0.00186 -0.00054 -0.00238 2.12479 A8 1.91793 -0.00027 0.00134 -0.00062 0.00071 1.91865 A9 1.93277 -0.00027 -0.00035 -0.00107 -0.00146 1.93131 A10 1.90010 0.00034 0.00245 0.00121 0.00365 1.90375 A11 1.91163 0.00046 0.00089 0.00110 0.00199 1.91362 A12 1.60190 -0.00016 -0.00259 0.00017 -0.00232 1.59958 A13 1.53893 0.00016 0.00248 -0.00014 0.00246 1.54139 A14 1.53791 0.00023 0.00122 -0.00037 0.00098 1.53889 D1 -1.97746 -0.00004 -0.00892 -0.00215 -0.01103 -1.98849 D2 1.91189 -0.00008 -0.00682 -0.00132 -0.00808 1.90382 D3 -0.03561 0.00000 -0.00807 -0.00142 -0.00941 -0.04502 D4 1.97991 0.00049 0.00868 0.00305 0.01179 1.99170 D5 -1.93327 0.00039 0.00875 0.00265 0.01142 -1.92186 D6 0.03608 -0.00001 0.00794 0.00142 0.00941 0.04549 D7 2.00536 -0.00041 0.00679 0.00021 0.00705 2.01240 D8 -1.90734 -0.00050 0.00760 -0.00002 0.00758 -1.89976 D9 0.03608 -0.00001 0.00798 0.00142 0.00943 0.04551 D10 -1.99156 0.00040 -0.00827 -0.00061 -0.00889 -2.00045 D11 1.89742 0.00038 -0.00618 0.00013 -0.00602 1.89140 D12 -0.03557 0.00000 -0.00798 -0.00141 -0.00936 -0.04493 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.027377 0.001800 NO RMS Displacement 0.010548 0.001200 NO Predicted change in Energy=-2.970267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.648215 1.316196 -0.440460 2 13 0 -1.750538 -0.072647 2.106277 3 17 0 -2.637834 -1.024499 3.745096 4 17 0 0.329568 0.050544 1.897243 5 17 0 -5.739998 1.255389 -0.362960 6 17 0 -2.632161 2.244746 -2.017259 7 35 0 -2.736683 -0.943931 -0.023344 8 35 0 -2.757955 2.161636 1.742479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466400 0.000000 3 Cl 4.900878 2.092618 0.000000 4 Cl 4.784296 2.094210 3.657289 0.000000 5 Cl 2.094101 4.876125 5.630048 6.587853 0.000000 6 Cl 2.093052 4.811561 6.625160 5.376773 3.657073 7 Br 2.472458 2.503378 3.770597 3.752270 3.737947 8 Br 2.504507 2.477753 3.765151 3.743457 3.761215 6 7 8 6 Cl 0.000000 7 Br 3.762219 0.000000 8 Br 3.762760 3.572553 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.732282 -0.006599 -0.009377 2 13 0 -1.734089 -0.011384 0.003998 3 17 0 -2.834868 1.736673 0.338109 4 17 0 -2.668884 -1.844725 -0.384249 5 17 0 2.795102 1.760478 0.355466 6 17 0 2.707747 -1.826979 -0.349308 7 35 0 0.014019 0.401174 -1.739795 8 35 0 -0.012909 -0.309712 1.761212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202798 0.2991337 0.2928831 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 750.1107806917 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.05D-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= 0.999499 0.031654 -0.000570 0.000466 Ang= 3.63 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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40624206 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000751166 0.001144152 0.000843619 2 13 0.000494239 -0.000471701 -0.000835762 3 17 -0.000244188 0.000039307 -0.000064832 4 17 -0.000021864 -0.000133592 0.000180732 5 17 0.000025462 0.000179885 -0.000055097 6 17 0.000143012 -0.000116056 -0.000010114 7 35 0.000907467 -0.000802463 0.000695942 8 35 -0.000552962 0.000160467 -0.000754488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144152 RMS 0.000531871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001154754 RMS 0.000349640 Search for a local minimum. Step number 23 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.91D-05 DEPred=-2.97D-06 R= 6.42D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 2.4000D+00 1.0496D-01 Trust test= 6.42D+00 RLast= 3.50D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.00550 0.05466 0.06865 0.10197 0.17088 Eigenvalues --- 0.17088 0.17106 0.19042 0.21047 0.21593 Eigenvalues --- 0.21819 0.21852 0.22113 0.22656 0.22786 Eigenvalues --- 1.81491 15.51452 16.13524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.52271083D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.81417 -4.78944 0.16838 2.37483 -1.56794 Iteration 1 RMS(Cart)= 0.01008403 RMS(Int)= 0.00010017 Iteration 2 RMS(Cart)= 0.00005166 RMS(Int)= 0.00008765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95728 -0.00003 -0.00093 -0.00007 -0.00100 3.95628 R2 3.95530 0.00003 0.00107 0.00000 0.00106 3.95636 R3 4.67227 0.00115 0.00198 0.00054 0.00252 4.67479 R4 4.73283 -0.00083 -0.00336 0.00031 -0.00305 4.72979 R5 3.95447 0.00003 0.00116 0.00009 0.00124 3.95572 R6 3.95748 -0.00005 -0.00115 -0.00033 -0.00148 3.95600 R7 4.73070 -0.00071 -0.00532 0.00027 -0.00505 4.72565 R8 4.68227 0.00052 0.00543 0.00060 0.00604 4.68832 A1 2.12429 0.00001 -0.00060 0.00062 0.00004 2.12434 A2 1.91291 0.00038 0.01025 -0.00012 0.01004 1.92295 A3 1.90987 0.00000 0.00041 0.00051 0.00095 1.91082 A4 1.93228 -0.00035 -0.01001 -0.00061 -0.01063 1.92165 A5 1.91167 -0.00003 -0.00027 -0.00018 -0.00056 1.91111 A6 1.60128 -0.00003 0.00060 -0.00052 0.00023 1.60151 A7 2.12479 0.00003 0.00023 0.00053 0.00080 2.12559 A8 1.91865 -0.00028 -0.00663 0.00013 -0.00654 1.91211 A9 1.93131 -0.00029 -0.00821 -0.00018 -0.00852 1.92279 A10 1.90375 0.00020 0.00690 0.00001 0.00687 1.91062 A11 1.91362 0.00027 0.00761 -0.00026 0.00731 1.92093 A12 1.59958 0.00008 0.00028 -0.00052 -0.00010 1.59947 A13 1.54139 -0.00010 -0.00051 0.00055 0.00022 1.54160 A14 1.53889 0.00005 -0.00170 0.00053 -0.00092 1.53797 D1 -1.98849 -0.00002 -0.00905 0.00010 -0.00892 -1.99741 D2 1.90382 -0.00007 -0.00849 -0.00010 -0.00848 1.89534 D3 -0.04502 0.00004 -0.00658 0.00042 -0.00605 -0.05108 D4 1.99170 0.00035 0.01760 -0.00067 0.01704 2.00874 D5 -1.92186 0.00034 0.01697 0.00047 0.01744 -1.90442 D6 0.04549 -0.00005 0.00633 -0.00042 0.00600 0.05149 D7 2.01240 -0.00038 -0.00370 -0.00081 -0.00437 2.00803 D8 -1.89976 -0.00041 -0.00295 0.00005 -0.00296 -1.90272 D9 0.04551 -0.00005 0.00639 -0.00042 0.00602 0.05153 D10 -2.00045 0.00036 0.00217 0.00052 0.00264 -1.99780 D11 1.89140 0.00033 0.00235 0.00018 0.00260 1.89400 D12 -0.04493 0.00004 -0.00646 0.00042 -0.00600 -0.05093 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.024785 0.001800 NO RMS Displacement 0.010090 0.001200 NO Predicted change in Energy=-1.683103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.654935 1.314609 -0.435789 2 13 0 -1.743064 -0.071293 2.101147 3 17 0 -2.635065 -1.024411 3.737517 4 17 0 0.336624 0.054131 1.897213 5 17 0 -5.746930 1.267978 -0.369253 6 17 0 -2.624009 2.231631 -2.010427 7 35 0 -2.737465 -0.944913 -0.020522 8 35 0 -2.768972 2.159703 1.747184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465836 0.000000 3 Cl 4.891588 2.093276 0.000000 4 Cl 4.792102 2.093424 3.657993 0.000000 5 Cl 2.093572 4.891570 5.639530 6.604538 0.000000 6 Cl 2.093614 4.794222 6.606117 5.364373 3.657145 7 Br 2.473790 2.500705 3.760274 3.758433 3.751716 8 Br 2.502895 2.480951 3.757384 3.755085 3.760680 6 7 8 6 Cl 0.000000 7 Br 3.750070 0.000000 8 Br 3.761094 3.572732 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.731871 -0.011391 -0.008458 2 13 0 -1.733933 -0.011268 0.006335 3 17 0 -2.820940 1.777074 -0.038956 4 17 0 -2.681742 -1.877784 0.020582 5 17 0 2.818559 1.778027 -0.020108 6 17 0 2.682611 -1.876172 0.035245 7 35 0 0.010672 0.024019 -1.784931 8 35 0 -0.009172 0.080984 1.787292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201504 0.2991817 0.2929823 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 750.1542926632 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.05D-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= 0.994265 0.106901 -0.000798 0.002794 Ang= 12.28 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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40626531 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000300627 0.001278832 0.000586154 2 13 -0.000212833 -0.000430368 -0.000354232 3 17 -0.000022700 0.000026273 -0.000006479 4 17 0.000006993 -0.000002086 0.000034452 5 17 0.000013506 -0.000036621 0.000002110 6 17 -0.000004193 -0.000004486 -0.000009043 7 35 0.000730681 -0.000808574 0.000518067 8 35 -0.000210827 -0.000022970 -0.000771029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278832 RMS 0.000434216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001076007 RMS 0.000253969 Search for a local minimum. Step number 24 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.33D-05 DEPred=-1.68D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 2.4000D+00 1.1418D-01 Trust test= 1.38D+00 RLast= 3.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.00541 0.03506 0.06392 0.08998 0.16770 Eigenvalues --- 0.17088 0.17090 0.17109 0.19055 0.21622 Eigenvalues --- 0.21827 0.21841 0.21983 0.22677 0.22786 Eigenvalues --- 1.70079 15.50759 16.08556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.20298820D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24098 -0.77329 0.78844 -0.39430 0.13817 Iteration 1 RMS(Cart)= 0.00214322 RMS(Int)= 0.00001597 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00001586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95628 -0.00001 -0.00010 -0.00006 -0.00016 3.95612 R2 3.95636 0.00000 0.00011 0.00004 0.00015 3.95650 R3 4.67479 0.00108 0.00053 0.00001 0.00054 4.67533 R4 4.72979 -0.00076 -0.00101 -0.00022 -0.00123 4.72856 R5 3.95572 -0.00001 0.00012 -0.00006 0.00006 3.95578 R6 3.95600 0.00000 -0.00019 0.00010 -0.00009 3.95591 R7 4.72565 -0.00050 -0.00162 -0.00024 -0.00186 4.72379 R8 4.68832 0.00025 0.00163 0.00004 0.00166 4.68998 A1 2.12434 0.00001 0.00020 -0.00007 0.00013 2.12447 A2 1.92295 0.00000 0.00072 -0.00004 0.00070 1.92365 A3 1.91082 0.00008 0.00026 0.00039 0.00064 1.91146 A4 1.92165 -0.00004 -0.00126 -0.00023 -0.00149 1.92016 A5 1.91111 -0.00002 0.00002 -0.00009 -0.00005 1.91106 A6 1.60151 -0.00005 0.00002 0.00008 0.00007 1.60158 A7 2.12559 0.00000 0.00030 -0.00014 0.00016 2.12574 A8 1.91211 0.00003 -0.00041 0.00025 -0.00016 1.91195 A9 1.92279 -0.00002 -0.00098 -0.00007 -0.00103 1.92176 A10 1.91062 0.00000 0.00071 0.00010 0.00083 1.91144 A11 1.92093 -0.00005 0.00036 -0.00015 0.00021 1.92114 A12 1.59947 0.00007 -0.00009 0.00008 -0.00004 1.59943 A13 1.54160 -0.00012 0.00017 -0.00005 0.00008 1.54169 A14 1.53797 0.00011 -0.00017 -0.00006 -0.00028 1.53769 D1 -1.99741 0.00003 -0.00244 -0.00001 -0.00245 -1.99986 D2 1.89534 0.00006 -0.00221 0.00033 -0.00190 1.89344 D3 -0.05108 0.00010 -0.00201 0.00043 -0.00160 -0.05268 D4 2.00874 -0.00012 0.00287 -0.00038 0.00247 2.01121 D5 -1.90442 -0.00004 0.00337 -0.00021 0.00316 -1.90126 D6 0.05149 -0.00011 0.00204 -0.00044 0.00157 0.05307 D7 2.00803 -0.00010 0.00089 -0.00044 0.00043 2.00846 D8 -1.90272 -0.00008 0.00155 -0.00032 0.00123 -1.90149 D9 0.05153 -0.00011 0.00204 -0.00044 0.00158 0.05311 D10 -1.99780 0.00004 -0.00137 0.00015 -0.00122 -1.99902 D11 1.89400 0.00011 -0.00121 0.00055 -0.00067 1.89333 D12 -0.05093 0.00009 -0.00201 0.00043 -0.00158 -0.05252 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.004934 0.001800 NO RMS Displacement 0.002143 0.001200 NO Predicted change in Energy=-6.547357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.655697 1.314824 -0.434847 2 13 0 -1.742555 -0.071704 2.100321 3 17 0 -2.633249 -1.024623 3.737558 4 17 0 0.336876 0.055501 1.895366 5 17 0 -5.747740 1.269684 -0.371559 6 17 0 -2.621398 2.229676 -2.008638 7 35 0 -2.738796 -0.945206 -0.019371 8 35 0 -2.771256 2.159282 1.748243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465494 0.000000 3 Cl 4.891562 2.093307 0.000000 4 Cl 4.791286 2.093376 3.658139 0.000000 5 Cl 2.093487 4.893977 5.643468 6.605735 0.000000 6 Cl 2.093692 4.790852 6.603739 5.359073 3.657270 7 Br 2.474078 2.499720 3.759250 3.758642 3.752801 8 Br 2.502245 2.481830 3.756816 3.756065 3.760905 6 7 8 6 Cl 0.000000 7 Br 3.748445 0.000000 8 Br 3.760528 3.572584 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.731673 -0.011931 -0.007830 2 13 0 -1.733793 -0.011370 0.005904 3 17 0 -2.821076 1.775780 -0.070550 4 17 0 -2.681041 -1.877535 0.054585 5 17 0 2.822361 1.774452 -0.051704 6 17 0 2.678016 -1.878022 0.067568 7 35 0 0.010272 -0.006521 -1.784853 8 35 0 -0.008639 0.114905 1.785617 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201508 0.2992189 0.2930313 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 750.1869780337 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.05D-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= 0.999960 0.008941 -0.000064 0.000288 Ang= 1.03 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40626640 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000244416 0.001291318 0.000532206 2 13 -0.000260677 -0.000360413 -0.000280375 3 17 -0.000005575 0.000016457 0.000001763 4 17 0.000005510 0.000001585 0.000024598 5 17 0.000002670 -0.000049970 0.000012422 6 17 -0.000028169 0.000012439 -0.000011111 7 35 0.000699936 -0.000849217 0.000469889 8 35 -0.000169280 -0.000062199 -0.000749392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291318 RMS 0.000424147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088376 RMS 0.000248880 Search for a local minimum. Step number 25 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.09D-06 DEPred=-6.55D-07 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-03 DXNew= 2.4000D+00 2.1738D-02 Trust test= 1.66D+00 RLast= 7.25D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.00510 0.03391 0.06768 0.09450 0.13379 Eigenvalues --- 0.17000 0.17088 0.17107 0.18310 0.19153 Eigenvalues --- 0.21636 0.21833 0.21841 0.22431 0.22780 Eigenvalues --- 0.97704 15.16717 15.66031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.53581145D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.00300 -3.30502 0.59962 -0.47651 0.17891 Iteration 1 RMS(Cart)= 0.00126877 RMS(Int)= 0.00003220 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00003218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95612 0.00000 -0.00032 0.00007 -0.00026 3.95586 R2 3.95650 0.00000 0.00022 0.00001 0.00023 3.95673 R3 4.67533 0.00109 0.00044 0.00056 0.00100 4.67633 R4 4.72856 -0.00074 -0.00161 0.00019 -0.00142 4.72714 R5 3.95578 0.00000 -0.00003 0.00009 0.00006 3.95583 R6 3.95591 0.00000 0.00002 -0.00011 -0.00009 3.95582 R7 4.72379 -0.00043 -0.00221 0.00017 -0.00205 4.72174 R8 4.68998 0.00019 0.00144 0.00056 0.00201 4.69199 A1 2.12447 0.00000 0.00050 -0.00015 0.00035 2.12481 A2 1.92365 -0.00003 0.00060 -0.00003 0.00054 1.92419 A3 1.91146 0.00007 0.00131 0.00043 0.00175 1.91321 A4 1.92016 0.00000 -0.00225 -0.00008 -0.00232 1.91785 A5 1.91106 -0.00001 -0.00047 -0.00004 -0.00054 1.91051 A6 1.60158 -0.00006 0.00025 -0.00011 0.00021 1.60179 A7 2.12574 -0.00001 0.00036 -0.00023 0.00014 2.12588 A8 1.91195 0.00004 0.00012 0.00026 0.00037 1.91232 A9 1.92176 0.00001 -0.00131 -0.00001 -0.00135 1.92041 A10 1.91144 -0.00002 0.00085 0.00016 0.00100 1.91244 A11 1.92114 -0.00007 -0.00023 -0.00003 -0.00026 1.92088 A12 1.59943 0.00007 0.00016 -0.00010 0.00013 1.59956 A13 1.54169 -0.00013 -0.00020 0.00015 0.00003 1.54171 A14 1.53769 0.00012 -0.00054 0.00014 -0.00031 1.53738 D1 -1.99986 0.00005 -0.00195 0.00034 -0.00159 -2.00145 D2 1.89344 0.00007 -0.00113 0.00066 -0.00043 1.89301 D3 -0.05268 0.00010 -0.00032 0.00076 0.00048 -0.05220 D4 2.01121 -0.00015 0.00118 -0.00077 0.00045 2.01166 D5 -1.90126 -0.00009 0.00260 -0.00064 0.00198 -1.89928 D6 0.05307 -0.00011 0.00020 -0.00077 -0.00053 0.05254 D7 2.00846 -0.00007 -0.00112 -0.00077 -0.00186 2.00660 D8 -1.90149 -0.00007 0.00026 -0.00072 -0.00047 -1.90195 D9 0.05311 -0.00011 0.00022 -0.00077 -0.00052 0.05259 D10 -1.99902 0.00002 -0.00025 0.00052 0.00027 -1.99874 D11 1.89333 0.00009 0.00067 0.00088 0.00157 1.89490 D12 -0.05252 0.00009 -0.00028 0.00076 0.00049 -0.05203 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.002905 0.001800 NO RMS Displacement 0.001269 0.001200 NO Predicted change in Energy=-4.856102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.656885 1.315428 -0.433458 2 13 0 -1.741973 -0.072504 2.099131 3 17 0 -2.633492 -1.023814 3.736892 4 17 0 0.337474 0.055716 1.895459 5 17 0 -5.748846 1.269705 -0.372429 6 17 0 -2.620447 2.228138 -2.007244 7 35 0 -2.738433 -0.944857 -0.019655 8 35 0 -2.771213 2.159622 1.748375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465148 0.000000 3 Cl 4.889908 2.093337 0.000000 4 Cl 4.792247 2.093328 3.658265 0.000000 5 Cl 2.093350 4.895423 5.643774 6.607600 0.000000 6 Cl 2.093812 4.788214 6.600793 5.357220 3.657607 7 Br 2.474606 2.498637 3.758842 3.758991 3.753842 8 Br 2.501495 2.482892 3.755986 3.756592 3.762455 6 7 8 6 Cl 0.000000 7 Br 3.745976 0.000000 8 Br 3.759268 3.572786 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.731537 -0.011695 -0.006415 2 13 0 -1.733594 -0.010813 0.004516 3 17 0 -2.818805 1.776802 -0.089340 4 17 0 -2.682782 -1.875266 0.074352 5 17 0 2.824936 1.772252 -0.070656 6 17 0 2.674422 -1.878854 0.087016 7 35 0 0.010585 -0.025881 -1.784561 8 35 0 -0.008739 0.133845 1.784600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200987 0.2992678 0.2930754 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 750.2149861500 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3984. 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= 0.999986 0.005312 0.000047 0.000385 Ang= 0.61 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40626946 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000121359 0.001287198 0.000443600 2 13 -0.000291863 -0.000263981 -0.000207921 3 17 0.000006944 -0.000006539 0.000000004 4 17 0.000006585 -0.000007906 0.000011264 5 17 -0.000010303 -0.000048771 0.000042989 6 17 -0.000073077 0.000043209 -0.000016673 7 35 0.000656411 -0.000884554 0.000462387 8 35 -0.000173338 -0.000118655 -0.000735649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287198 RMS 0.000412868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098437 RMS 0.000247675 Search for a local minimum. Step number 26 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.06D-06 DEPred=-4.86D-07 R= 6.29D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-03 DXNew= 2.4000D+00 1.8440D-02 Trust test= 6.29D+00 RLast= 6.15D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00512 0.03086 0.06148 0.07675 0.09085 Eigenvalues --- 0.13161 0.17088 0.17105 0.17124 0.19155 Eigenvalues --- 0.21641 0.21835 0.21845 0.22546 0.22782 Eigenvalues --- 0.56262 14.61601 15.60993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.64725601D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.66513 -9.12010 4.42071 0.28623 -0.25197 Iteration 1 RMS(Cart)= 0.00772133 RMS(Int)= 0.00002651 Iteration 2 RMS(Cart)= 0.00002888 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95586 0.00001 -0.00047 -0.00006 -0.00053 3.95533 R2 3.95673 0.00000 0.00045 0.00001 0.00046 3.95719 R3 4.67633 0.00110 0.00233 0.00045 0.00279 4.67912 R4 4.72714 -0.00073 -0.00243 -0.00050 -0.00293 4.72421 R5 3.95583 0.00000 0.00003 -0.00005 -0.00002 3.95581 R6 3.95582 0.00000 -0.00001 0.00007 0.00005 3.95587 R7 4.72174 -0.00038 -0.00311 -0.00060 -0.00371 4.71803 R8 4.69199 0.00014 0.00310 0.00052 0.00362 4.69561 A1 2.12481 -0.00002 0.00033 -0.00011 0.00021 2.12503 A2 1.92419 -0.00005 -0.00029 -0.00023 -0.00052 1.92367 A3 1.91321 0.00001 0.00571 -0.00007 0.00565 1.91886 A4 1.91785 0.00011 -0.00421 0.00033 -0.00388 1.91397 A5 1.91051 0.00002 -0.00171 0.00001 -0.00171 1.90880 A6 1.60179 -0.00007 0.00020 0.00013 0.00030 1.60209 A7 2.12588 -0.00002 -0.00069 -0.00006 -0.00076 2.12512 A8 1.91232 0.00002 0.00286 -0.00014 0.00273 1.91505 A9 1.92041 0.00004 -0.00178 -0.00009 -0.00187 1.91853 A10 1.91244 -0.00004 0.00165 0.00009 0.00174 1.91419 A11 1.92088 -0.00004 -0.00189 0.00012 -0.00177 1.91911 A12 1.59956 0.00006 0.00018 0.00013 0.00029 1.59985 A13 1.54171 -0.00012 0.00036 -0.00004 0.00029 1.54200 A14 1.53738 0.00015 0.00006 -0.00008 -0.00005 1.53733 D1 -2.00145 0.00011 0.00100 0.00145 0.00247 -1.99899 D2 1.89301 0.00009 0.00470 0.00151 0.00621 1.89922 D3 -0.05220 0.00008 0.00721 0.00139 0.00860 -0.04359 D4 2.01166 -0.00017 -0.00652 -0.00162 -0.00814 2.00352 D5 -1.89928 -0.00017 -0.00257 -0.00182 -0.00438 -1.90367 D6 0.05254 -0.00009 -0.00732 -0.00141 -0.00873 0.04381 D7 2.00660 -0.00002 -0.00867 -0.00148 -0.01015 1.99644 D8 -1.90195 -0.00006 -0.00565 -0.00161 -0.00725 -1.90920 D9 0.05259 -0.00009 -0.00732 -0.00141 -0.00873 0.04386 D10 -1.99874 0.00002 0.00435 0.00149 0.00586 -1.99289 D11 1.89490 0.00005 0.00872 0.00156 0.01027 1.90517 D12 -0.05203 0.00007 0.00719 0.00139 0.00858 -0.04344 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.017496 0.001800 NO RMS Displacement 0.007720 0.001200 NO Predicted change in Energy=-1.310143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.659098 1.317713 -0.430981 2 13 0 -1.741264 -0.074987 2.096991 3 17 0 -2.641411 -1.019413 3.734002 4 17 0 0.339441 0.050317 1.904377 5 17 0 -5.750489 1.262916 -0.367595 6 17 0 -2.627857 2.229760 -2.008884 7 35 0 -2.731182 -0.941714 -0.024853 8 35 0 -2.761954 2.162841 1.744015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465305 0.000000 3 Cl 4.883126 2.093325 0.000000 4 Cl 4.800885 2.093355 3.657503 0.000000 5 Cl 2.093069 4.892653 5.630141 6.612072 0.000000 6 Cl 2.094055 4.791254 6.598337 5.372936 3.657793 7 Br 2.476081 2.496673 3.760729 3.759625 3.754209 8 Br 2.499943 2.484809 3.755172 3.755945 3.768302 6 7 8 6 Cl 0.000000 7 Br 3.742366 0.000000 8 Br 3.755890 3.573248 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.731836 -0.008697 -0.002691 2 13 0 -1.733469 -0.007794 -0.000091 3 17 0 -2.808630 1.787956 -0.036404 4 17 0 -2.694610 -1.867375 0.017266 5 17 0 2.821481 1.778279 -0.020752 6 17 0 2.678293 -1.876301 0.033875 7 35 0 0.012628 0.019320 -1.784408 8 35 0 -0.010338 0.072991 1.788363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201159 0.2992439 0.2930064 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 750.1820151776 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3984. 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= 0.999891 -0.014720 0.000295 0.000549 Ang= -1.69 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises.