Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101038/Gau-8194.inp" -scrdir="/home/scan-user-1/run/101038/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8195. 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 20-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8129376.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ Al2Cl4Br6 Dimer with trans Bromines Optimisation ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.87088 -1.66395 -0.00717 Al -3.69766 -2.52985 0.20165 Cl 0.64785 -0.81368 1.40284 Cl -5.32852 -3.35695 -1.09211 Br 0.04568 -0.85612 -2.0613 Br -5.1231 -3.51498 1.84778 Cl -1.77828 -3.37674 0.02224 Cl -2.87732 -0.91802 0.17672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,5) 2.39 estimate D2E/DX2 ! ! R3 R(1,7) 1.9385 estimate D2E/DX2 ! ! R4 R(1,8) 2.1485 estimate D2E/DX2 ! ! R5 R(2,4) 2.24 estimate D2E/DX2 ! ! R6 R(2,6) 2.39 estimate D2E/DX2 ! ! R7 R(2,7) 2.1056 estimate D2E/DX2 ! ! R8 R(2,8) 1.8088 estimate D2E/DX2 ! ! A1 A(3,1,5) 98.7831 estimate D2E/DX2 ! ! A2 A(3,1,7) 130.0304 estimate D2E/DX2 ! ! A3 A(3,1,8) 116.5843 estimate D2E/DX2 ! ! A4 A(5,1,7) 119.4192 estimate D2E/DX2 ! ! A5 A(5,1,8) 108.3217 estimate D2E/DX2 ! ! A6 A(7,1,8) 82.4332 estimate D2E/DX2 ! ! A7 A(4,2,6) 79.1277 estimate D2E/DX2 ! ! A8 A(4,2,7) 117.7721 estimate D2E/DX2 ! ! A9 A(4,2,8) 130.6386 estimate D2E/DX2 ! ! A10 A(6,2,7) 115.8857 estimate D2E/DX2 ! ! A11 A(6,2,8) 130.3388 estimate D2E/DX2 ! ! A12 A(7,2,8) 86.7791 estimate D2E/DX2 ! ! A13 A(1,7,2) 94.164 estimate D2E/DX2 ! ! A14 A(1,8,2) 96.6238 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 118.5547 estimate D2E/DX2 ! ! D2 D(5,1,7,2) -106.807 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -131.2295 estimate D2E/DX2 ! ! D5 D(5,1,8,2) 118.5537 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D7 D(4,2,7,1) 135.0404 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -133.8939 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D10 D(4,2,8,1) -124.5215 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 121.7274 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.870876 -1.663948 -0.007171 2 13 0 -3.697661 -2.529853 0.201649 3 17 0 0.647849 -0.813683 1.402837 4 17 0 -5.328521 -3.356949 -1.092108 5 35 0 0.045679 -0.856118 -2.061297 6 35 0 -5.123102 -3.514980 1.847778 7 17 0 -1.778281 -3.376745 0.022243 8 17 0 -2.877315 -0.918025 0.176718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.963799 0.000000 3 Cl 2.240000 4.824060 0.000000 4 Cl 4.890188 2.240000 6.957726 0.000000 5 Br 2.390000 4.683472 3.516338 6.006290 0.000000 6 Br 4.994855 2.390000 6.387398 2.951288 7.004764 7 Cl 1.938536 2.105571 3.789648 3.721072 3.744534 8 Cl 2.148492 1.808750 3.733771 3.683297 3.681908 6 7 8 6 Br 0.000000 7 Cl 3.813072 0.000000 8 Cl 3.818399 2.697600 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 1.523502 0.502717 0.190165 2 13 0 -1.312952 -0.272333 -0.181233 3 17 0 2.715941 2.379087 -0.083555 4 17 0 -2.629100 -2.074051 0.016669 5 35 0 3.295695 -1.088343 -0.009732 6 35 0 -3.461499 0.757401 0.007167 7 17 0 0.039822 0.130842 1.381100 8 17 0 0.053690 0.069298 -1.315762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8084928 0.1988084 0.1737657 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 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 6 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 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 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 **** 6 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 **** 7 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 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 850.7531605003 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4210. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.19D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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) = -2352.22432257 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0090 ********************************************************************** 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 -- -101.63745-101.63637-101.53879-101.50552 -56.18315 Alpha occ. eigenvalues -- -56.16080 -9.58645 -9.58156 -9.47030 -9.43819 Alpha occ. eigenvalues -- -7.34395 -7.34117 -7.33950 -7.33930 -7.33674 Alpha occ. eigenvalues -- -7.33494 -7.23060 -7.22540 -7.22481 -7.19836 Alpha occ. eigenvalues -- -7.19343 -7.19237 -4.27650 -4.26187 -2.83094 Alpha occ. eigenvalues -- -2.82927 -2.82726 -2.81654 -2.81415 -2.81195 Alpha occ. eigenvalues -- -1.02918 -0.96621 -0.82607 -0.80363 -0.76760 Alpha occ. eigenvalues -- -0.74204 -0.60336 -0.58816 -0.54935 -0.51863 Alpha occ. eigenvalues -- -0.46710 -0.45215 -0.42916 -0.40569 -0.37299 Alpha occ. eigenvalues -- -0.35005 -0.34625 -0.34563 -0.33061 -0.32930 Alpha occ. eigenvalues -- -0.31587 -0.30568 -0.29017 -0.25726 Alpha virt. eigenvalues -- -0.08878 -0.05892 -0.03629 -0.03006 -0.00766 Alpha virt. eigenvalues -- 0.01183 0.02868 0.03498 0.09853 0.09954 Alpha virt. eigenvalues -- 0.10972 0.12659 0.13673 0.15912 0.16267 Alpha virt. eigenvalues -- 0.20367 0.25023 0.26415 0.29273 0.30970 Alpha virt. eigenvalues -- 0.32486 0.32925 0.33199 0.36013 0.40955 Alpha virt. eigenvalues -- 0.41288 0.42584 0.44231 0.44574 0.47258 Alpha virt. eigenvalues -- 0.48263 0.50113 0.50697 0.52307 0.53231 Alpha virt. eigenvalues -- 0.55111 0.56942 0.57484 0.57674 0.58863 Alpha virt. eigenvalues -- 0.59481 0.60903 0.61445 0.62718 0.65250 Alpha virt. eigenvalues -- 0.67211 0.67798 0.70967 0.76614 0.81773 Alpha virt. eigenvalues -- 0.85554 0.85749 0.87551 0.88281 0.89413 Alpha virt. eigenvalues -- 0.89683 0.91011 0.92805 0.94354 0.95350 Alpha virt. eigenvalues -- 0.97737 1.02101 1.08679 1.14852 1.17388 Alpha virt. eigenvalues -- 1.20007 1.25382 1.35618 19.11583 19.24700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.528138 -0.126980 0.378416 -0.006562 0.434350 -0.009341 2 Al -0.126980 11.613350 -0.008116 0.361793 -0.009810 0.428777 3 Cl 0.378416 -0.008116 16.934911 -0.000001 -0.042624 0.000005 4 Cl -0.006562 0.361793 -0.000001 17.086241 0.000006 -0.150286 5 Br 0.434350 -0.009810 -0.042624 0.000006 6.854097 -0.000002 6 Br -0.009341 0.428777 0.000005 -0.150286 -0.000002 6.977033 7 Cl 0.313962 0.192147 -0.009025 -0.010438 -0.017199 -0.014160 8 Cl 0.176616 0.353600 -0.011092 -0.009485 -0.018204 -0.012606 7 8 1 Al 0.313962 0.176616 2 Al 0.192147 0.353600 3 Cl -0.009025 -0.011092 4 Cl -0.010438 -0.009485 5 Br -0.017199 -0.018204 6 Br -0.014160 -0.012606 7 Cl 16.505591 -0.141301 8 Cl -0.141301 16.415762 Mulliken charges: 1 1 Al 0.311402 2 Al 0.195239 3 Cl -0.242473 4 Cl -0.271268 5 Br -0.200614 6 Br -0.219419 7 Cl 0.180423 8 Cl 0.246710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.311402 2 Al 0.195239 3 Cl -0.242473 4 Cl -0.271268 5 Br -0.200614 6 Br -0.219419 7 Cl 0.180423 8 Cl 0.246710 Electronic spatial extent (au): = 2778.1250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6968 Y= 0.9615 Z= 0.0194 Tot= 1.9504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.5145 YY= -116.7541 ZZ= -98.9366 XY= -3.3327 XZ= 1.3867 YZ= 0.7560 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1127 YY= 0.6476 ZZ= 18.4652 XY= -3.3327 XZ= 1.3867 YZ= 0.7560 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8307 YYY= -10.0298 ZZZ= -0.3253 XYY= 1.5490 XXY= -5.7316 XXZ= 1.3095 XZZ= -0.4539 YZZ= -2.9168 YYZ= -0.0563 XYZ= 0.9272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3945.5315 YYYY= -1158.6951 ZZZZ= -385.3697 XXXY= -217.8729 XXXZ= -10.7776 YYYX= -250.8277 YYYZ= -0.8158 ZZZX= -1.1178 ZZZY= 1.8788 XXYY= -864.2973 XXZZ= -677.4244 YYZZ= -252.9596 XXYZ= 2.6471 YYXZ= -4.4166 ZZXY= -66.7927 N-N= 8.507531605003D+02 E-N=-7.284056752778D+03 KE= 2.331277487257D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4210. 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 0.120713931 0.109150448 -0.012123789 2 13 -0.182988211 -0.199929520 0.006482036 3 17 -0.029353870 -0.018969780 -0.010093670 4 17 0.029470645 0.020355440 -0.029011323 5 35 -0.013300824 -0.011440820 0.011423417 6 35 0.024195989 0.012112727 0.030525306 7 17 0.012867044 -0.155541331 -0.002435538 8 17 0.038395295 0.244262836 0.005233562 ------------------------------------------------------------------- Cartesian Forces: Max 0.244262836 RMS 0.089258953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.215477876 RMS 0.052253972 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 --- 0.03783 0.08882 0.08882 0.10239 0.13404 Eigenvalues --- 0.13946 0.14768 0.15913 0.16785 0.17088 Eigenvalues --- 0.17088 0.17324 0.18019 0.22236 0.24865 Eigenvalues --- 0.25000 0.41315 0.67482 RFO step: Lambda=-1.62684099D-01 EMin= 3.78282240D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.07553912 RMS(Int)= 0.00260783 Iteration 2 RMS(Cart)= 0.00277109 RMS(Int)= 0.00030984 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00030984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03346 0.00000 -0.05594 -0.05594 4.17705 R2 4.51645 -0.01879 0.00000 -0.04166 -0.04166 4.47479 R3 3.66330 0.12488 0.00000 0.11155 0.11138 3.77468 R4 4.06006 0.05329 0.00000 0.07485 0.07478 4.13484 R5 4.23299 -0.01222 0.00000 -0.02043 -0.02043 4.21256 R6 4.51645 0.00160 0.00000 0.00355 0.00355 4.51999 R7 3.97895 0.06018 0.00000 0.08493 0.08501 4.06396 R8 3.41804 0.21548 0.00000 0.14303 0.14320 3.56124 A1 1.72409 0.02546 0.00000 0.03644 0.03630 1.76039 A2 2.26946 -0.02450 0.00000 -0.03361 -0.03356 2.23590 A3 2.03478 -0.02177 0.00000 -0.02297 -0.02264 2.01214 A4 2.08426 -0.01374 0.00000 -0.01741 -0.01748 2.06678 A5 1.89057 -0.01261 0.00000 -0.00986 -0.00959 1.88098 A6 1.43873 0.04340 0.00000 0.04316 0.04316 1.48189 A7 1.38104 0.08357 0.00000 0.13771 0.13851 1.51955 A8 2.05551 -0.02050 0.00000 -0.03473 -0.03529 2.02022 A9 2.28007 -0.03844 0.00000 -0.06278 -0.06287 2.21720 A10 2.02259 -0.02183 0.00000 -0.03539 -0.03584 1.98675 A11 2.27484 -0.03930 0.00000 -0.06271 -0.06273 2.21211 A12 1.51458 0.02247 0.00000 0.03495 0.03464 1.54922 A13 1.64347 -0.02056 0.00000 -0.03492 -0.03497 1.60850 A14 1.68640 -0.04531 0.00000 -0.04320 -0.04284 1.64357 D1 2.06917 0.00281 0.00000 -0.00130 -0.00161 2.06756 D2 -1.86413 -0.00778 0.00000 -0.01018 -0.00987 -1.87401 D3 0.00000 0.00114 0.00000 0.00164 0.00169 0.00169 D4 -2.29039 0.00868 0.00000 0.01900 0.01907 -2.27132 D5 2.06915 -0.00295 0.00000 -0.00740 -0.00742 2.06173 D6 0.00000 -0.00133 0.00000 -0.00191 -0.00193 -0.00193 D7 2.35690 -0.04177 0.00000 -0.06972 -0.06927 2.28763 D8 -2.33689 0.03951 0.00000 0.06403 0.06360 -2.27329 D9 0.00000 -0.00134 0.00000 -0.00193 -0.00195 -0.00195 D10 -2.17331 0.02781 0.00000 0.04870 0.04796 -2.12535 D11 2.12454 -0.02550 0.00000 -0.04254 -0.04187 2.08267 D12 0.00000 0.00122 0.00000 0.00175 0.00179 0.00179 Item Value Threshold Converged? Maximum Force 0.215478 0.000450 NO RMS Force 0.052254 0.000300 NO Maximum Displacement 0.222467 0.001800 NO RMS Displacement 0.075750 0.001200 NO Predicted change in Energy=-7.381632D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.878905 -1.654285 -0.013381 2 13 0 -3.721565 -2.555604 0.200143 3 17 0 0.595155 -0.841680 1.419338 4 17 0 -5.269569 -3.320422 -1.209832 5 35 0 0.013719 -0.873653 -2.063027 6 35 0 -5.043285 -3.486953 1.962734 7 17 0 -1.770610 -3.441438 0.015840 8 17 0 -2.907166 -0.856266 0.178836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.989764 0.000000 3 Cl 2.210399 4.801880 0.000000 4 Cl 4.846178 2.229191 6.888519 0.000000 5 Br 2.367955 4.680090 3.530716 5.884535 0.000000 6 Br 4.960420 2.391878 6.251781 3.184982 6.972042 7 Cl 1.997475 2.150557 3.784891 3.709398 3.754868 8 Cl 2.188065 1.884528 3.715551 3.685296 3.682095 6 7 8 6 Br 0.000000 7 Cl 3.808263 0.000000 8 Cl 3.829596 2.828682 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 1.510027 0.513648 0.179069 2 13 0 -1.338373 -0.326066 -0.167602 3 17 0 2.600403 2.419124 -0.078040 4 17 0 -2.479764 -2.232229 0.014236 5 35 0 3.283547 -1.044166 -0.008155 6 35 0 -3.438807 0.804921 0.005969 7 17 0 0.018068 0.108052 1.443765 8 17 0 0.049680 0.054171 -1.384227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7573482 0.2031023 0.1759610 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 842.1796351190 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.11D-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= 0.999976 -0.000491 0.000173 -0.006918 Ang= -0.80 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) = -2352.29896963 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4206. 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 0.091248048 0.081887720 -0.009931407 2 13 -0.136501911 -0.144398643 0.004228991 3 17 -0.025119053 -0.016482599 -0.008378587 4 17 0.027852465 0.017401370 -0.007041579 5 35 -0.011227895 -0.009926518 0.009028397 6 35 0.020955983 0.012376239 0.008539917 7 17 0.010214457 -0.106106835 -0.001095591 8 17 0.022577906 0.165249267 0.004649860 ------------------------------------------------------------------- Cartesian Forces: Max 0.165249267 RMS 0.063543727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146409043 RMS 0.035299700 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= -7.46D-02 DEPred=-7.38D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6529D-01 Trust test= 1.01D+00 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13826534 RMS(Int)= 0.01901591 Iteration 2 RMS(Cart)= 0.01784174 RMS(Int)= 0.00150773 Iteration 3 RMS(Cart)= 0.00024274 RMS(Int)= 0.00149375 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00149375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17705 -0.02824 -0.11188 0.00000 -0.11188 4.06517 R2 4.47479 -0.01532 -0.08332 0.00000 -0.08332 4.39147 R3 3.77468 0.08595 0.22276 0.00000 0.22204 3.99672 R4 4.13484 0.03799 0.14957 0.00000 0.14934 4.28418 R5 4.21256 -0.02086 -0.04085 0.00000 -0.04085 4.17171 R6 4.51999 -0.01011 0.00710 0.00000 0.00710 4.52709 R7 4.06396 0.04211 0.17002 0.00000 0.17027 4.23423 R8 3.56124 0.14641 0.28640 0.00000 0.28713 3.84837 A1 1.76039 0.02260 0.07260 0.00000 0.07179 1.83218 A2 2.23590 -0.01970 -0.06712 0.00000 -0.06683 2.16908 A3 2.01214 -0.01440 -0.04529 0.00000 -0.04346 1.96867 A4 2.06678 -0.01109 -0.03496 0.00000 -0.03535 2.03143 A5 1.88098 -0.00740 -0.01918 0.00000 -0.01768 1.86330 A6 1.48189 0.02722 0.08633 0.00000 0.08668 1.56858 A7 1.51955 0.05002 0.27702 0.00000 0.28091 1.80046 A8 2.02022 -0.01213 -0.07059 0.00000 -0.07283 1.94739 A9 2.21720 -0.02274 -0.12575 0.00000 -0.12605 2.09115 A10 1.98675 -0.01275 -0.07167 0.00000 -0.07335 1.91340 A11 2.21211 -0.02357 -0.12546 0.00000 -0.12540 2.08671 A12 1.54922 0.01271 0.06927 0.00000 0.06803 1.61725 A13 1.60850 -0.01229 -0.06993 0.00000 -0.07060 1.53790 A14 1.64357 -0.02764 -0.08567 0.00000 -0.08414 1.55943 D1 2.06756 -0.00105 -0.00321 0.00000 -0.00502 2.06254 D2 -1.87401 -0.00416 -0.01974 0.00000 -0.01797 -1.89197 D3 0.00169 0.00123 0.00338 0.00000 0.00371 0.00540 D4 -2.27132 0.01042 0.03814 0.00000 0.03850 -2.23282 D5 2.06173 -0.00494 -0.01484 0.00000 -0.01486 2.04687 D6 -0.00193 -0.00134 -0.00386 0.00000 -0.00401 -0.00594 D7 2.28763 -0.02501 -0.13854 0.00000 -0.13615 2.15147 D8 -2.27329 0.02293 0.12719 0.00000 0.12495 -2.14835 D9 -0.00195 -0.00136 -0.00391 0.00000 -0.00407 -0.00602 D10 -2.12535 0.01636 0.09592 0.00000 0.09234 -2.03301 D11 2.08267 -0.01396 -0.08374 0.00000 -0.08052 2.00215 D12 0.00179 0.00126 0.00357 0.00000 0.00383 0.00562 Item Value Threshold Converged? Maximum Force 0.146409 0.000450 NO RMS Force 0.035300 0.000300 NO Maximum Displacement 0.407967 0.001800 NO RMS Displacement 0.152794 0.001200 NO Predicted change in Energy=-6.033413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.906924 -1.639535 -0.023779 2 13 0 -3.768932 -2.610279 0.196428 3 17 0 0.477295 -0.902572 1.448794 4 17 0 -5.128830 -3.236936 -1.425719 5 35 0 -0.059479 -0.912150 -2.061694 6 35 0 -4.863740 -3.417722 2.168355 7 17 0 -1.756374 -3.576227 0.003789 8 17 0 -2.975242 -0.734880 0.184476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.030169 0.000000 3 Cl 2.151197 4.745010 0.000000 4 Cl 4.726692 2.207575 6.718684 0.000000 5 Br 2.323865 4.662918 3.551302 5.613147 0.000000 6 Br 4.860432 2.395635 5.947302 3.608369 6.874019 7 Cl 2.114971 2.240660 3.771704 3.678596 3.773988 8 Cl 2.267092 2.036469 3.680575 3.673003 3.684885 6 7 8 6 Br 0.000000 7 Cl 3.790276 0.000000 8 Cl 3.834037 3.097021 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 1.464818 0.543438 0.156338 2 13 0 -1.383953 -0.446686 -0.137062 3 17 0 2.336698 2.497290 -0.067127 4 17 0 -2.133212 -2.518194 0.007330 5 35 0 3.251605 -0.933581 -0.005390 6 35 0 -3.382383 0.867050 0.002363 7 17 0 -0.028799 0.060544 1.573738 8 17 0 0.032725 0.023350 -1.522449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6743889 0.2135111 0.1818953 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 828.8293876845 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4216. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.96D-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= 0.999848 -0.000948 0.000350 -0.017379 Ang= -1.99 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) = -2352.37889365 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4216. 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 0.046712468 0.042244358 -0.007249895 2 13 -0.072986985 -0.070679143 0.002163574 3 17 -0.015326072 -0.011018447 -0.002447690 4 17 0.021553778 0.011886812 0.013131514 5 35 -0.007026661 -0.006809040 0.002994526 6 35 0.014765995 0.010799013 -0.012425881 7 17 0.003638856 -0.036910589 0.000774677 8 17 0.008668623 0.060487036 0.003059174 ------------------------------------------------------------------- Cartesian Forces: Max 0.072986985 RMS 0.029721125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057588607 RMS 0.015182071 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 1.058 exceeds DXMaxT= 0.505 scaled by 0.954 Quartic linear search produced a step of 1.67434. Iteration 1 RMS(Cart)= 0.21346045 RMS(Int)= 0.06844023 Iteration 2 RMS(Cart)= 0.06164452 RMS(Int)= 0.01102093 Iteration 3 RMS(Cart)= 0.00952244 RMS(Int)= 0.00272695 Iteration 4 RMS(Cart)= 0.00002720 RMS(Int)= 0.00272681 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00272681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06517 -0.01531 -0.18732 0.00000 -0.18732 3.87786 R2 4.39147 -0.00732 -0.13950 0.00000 -0.13950 4.25197 R3 3.99672 0.03348 0.37176 0.00000 0.37093 4.36765 R4 4.28418 0.01506 0.25005 0.00000 0.25022 4.53440 R5 4.17171 -0.02630 -0.06840 0.00000 -0.06840 4.10331 R6 4.52709 -0.02062 0.01189 0.00000 0.01189 4.53898 R7 4.23423 0.01597 0.28509 0.00000 0.28493 4.51916 R8 3.84837 0.05759 0.48075 0.00000 0.48157 4.32994 A1 1.83218 0.01808 0.12020 0.00000 0.11772 1.94990 A2 2.16908 -0.01270 -0.11189 0.00000 -0.11074 2.05833 A3 1.96867 -0.00450 -0.07277 0.00000 -0.06770 1.90097 A4 2.03143 -0.00704 -0.05918 0.00000 -0.06033 1.97110 A5 1.86330 -0.00021 -0.02960 0.00000 -0.02579 1.83751 A6 1.56858 0.00456 0.14514 0.00000 0.14772 1.71630 A7 1.80046 0.01753 0.47034 0.00000 0.47777 2.27823 A8 1.94739 -0.00172 -0.12194 0.00000 -0.12225 1.82514 A9 2.09115 -0.00690 -0.21105 0.00000 -0.20983 1.88132 A10 1.91340 -0.00183 -0.12280 0.00000 -0.12219 1.79121 A11 2.08671 -0.00802 -0.20996 0.00000 -0.20792 1.87879 A12 1.61725 -0.00168 0.11391 0.00000 0.11287 1.73012 A13 1.53790 0.00121 -0.11822 0.00000 -0.12163 1.41627 A14 1.55943 -0.00410 -0.14088 0.00000 -0.13909 1.42033 D1 2.06254 -0.00545 -0.00840 0.00000 -0.01384 2.04871 D2 -1.89197 0.00027 -0.03008 0.00000 -0.02500 -1.91697 D3 0.00540 0.00125 0.00622 0.00000 0.00733 0.01273 D4 -2.23282 0.01208 0.06446 0.00000 0.06553 -2.16729 D5 2.04687 -0.00723 -0.02488 0.00000 -0.02445 2.02242 D6 -0.00594 -0.00131 -0.00672 0.00000 -0.00734 -0.01328 D7 2.15147 -0.01047 -0.22797 0.00000 -0.22412 1.92735 D8 -2.14835 0.00877 0.20920 0.00000 0.20592 -1.94243 D9 -0.00602 -0.00133 -0.00681 0.00000 -0.00734 -0.01336 D10 -2.03301 0.00681 0.15461 0.00000 0.15019 -1.88282 D11 2.00215 -0.00447 -0.13482 0.00000 -0.13106 1.87109 D12 0.00562 0.00126 0.00641 0.00000 0.00725 0.01286 Item Value Threshold Converged? Maximum Force 0.057589 0.000450 NO RMS Force 0.015182 0.000300 NO Maximum Displacement 0.662401 0.001800 NO RMS Displacement 0.261032 0.001200 NO Predicted change in Energy=-2.629528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.988148 -1.629076 -0.035168 2 13 0 -3.841587 -2.709760 0.187177 3 17 0 0.244398 -1.018464 1.487654 4 17 0 -4.830782 -3.067950 -1.712319 5 35 0 -0.208849 -0.986419 -2.045735 6 35 0 -4.513213 -3.263635 2.425788 7 17 0 -1.731758 -3.817353 -0.014868 8 17 0 -3.112288 -0.537644 0.198121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.059319 0.000000 3 Cl 2.052073 4.609447 0.000000 4 Cl 4.432723 2.171380 6.340164 0.000000 5 Br 2.250044 4.599195 3.562485 5.079981 0.000000 6 Br 4.599367 2.401924 5.343758 4.154886 6.611187 7 Cl 2.311261 2.391436 3.741196 3.612048 3.802350 8 Cl 2.399504 2.291306 3.627868 3.606307 3.696789 6 7 8 6 Br 0.000000 7 Cl 3.741644 0.000000 8 Cl 3.788947 3.564789 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 1.331035 0.617361 0.117927 2 13 0 -1.425114 -0.696365 -0.074942 3 17 0 1.784662 2.611749 -0.048325 4 17 0 -1.406323 -2.866751 -0.011962 5 35 0 3.173434 -0.668580 -0.002983 6 35 0 -3.260654 0.851383 -0.007788 7 17 0 -0.108853 -0.028396 1.806610 8 17 0 -0.017972 -0.032547 -1.757018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5851668 0.2360533 0.1974759 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 816.2888555993 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999075 -0.001727 0.000537 -0.042959 Ang= -4.93 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) = -2352.39788918 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. 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 -0.003748752 0.003313382 -0.009110804 2 13 -0.014597201 -0.011329716 0.004246023 3 17 0.005327047 -0.000607200 0.016932138 4 17 0.007494103 0.002649462 0.021599192 5 35 0.000405591 -0.001252599 -0.011203340 6 35 0.003798867 0.005330751 -0.024944377 7 17 -0.007346211 0.021887967 0.002256951 8 17 0.008666557 -0.019992047 0.000224216 ------------------------------------------------------------------- Cartesian Forces: Max 0.024944377 RMS 0.011398029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025536766 RMS 0.010287853 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. Eigenvalues --- 0.03936 0.07766 0.08901 0.09231 0.10914 Eigenvalues --- 0.15950 0.16590 0.16963 0.17087 0.17148 Eigenvalues --- 0.17245 0.17594 0.17821 0.21105 0.23335 Eigenvalues --- 0.24941 0.35145 0.51761 RFO step: Lambda=-1.47625638D-02 EMin= 3.93559087D-02 Quartic linear search produced a step of -0.33803. Iteration 1 RMS(Cart)= 0.11514873 RMS(Int)= 0.00860058 Iteration 2 RMS(Cart)= 0.00951083 RMS(Int)= 0.00098970 Iteration 3 RMS(Cart)= 0.00002288 RMS(Int)= 0.00098962 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87786 0.01558 0.06332 0.02677 0.09009 3.96795 R2 4.25197 0.00980 0.04716 0.04284 0.08999 4.34196 R3 4.36765 -0.00863 -0.12539 0.02357 -0.10139 4.26626 R4 4.53440 -0.00773 -0.08458 0.00494 -0.07934 4.45506 R5 4.10331 -0.02275 0.02312 -0.12916 -0.10604 3.99727 R6 4.53898 -0.02554 -0.00402 -0.23072 -0.23473 4.30425 R7 4.51916 -0.00761 -0.09631 0.00382 -0.09279 4.42637 R8 4.32994 -0.00551 -0.16279 0.03842 -0.12480 4.20514 A1 1.94990 0.01268 -0.03979 0.08503 0.04497 1.99487 A2 2.05833 -0.00563 0.03743 -0.04895 -0.01278 2.04556 A3 1.90097 0.00424 0.02288 -0.00432 0.01543 1.91640 A4 1.97110 -0.00283 0.02039 -0.01971 0.00083 1.97194 A5 1.83751 0.00611 0.00872 0.01994 0.02691 1.86442 A6 1.71630 -0.01644 -0.04993 -0.04100 -0.09143 1.62486 A7 2.27823 -0.00741 -0.16150 0.01275 -0.14966 2.12857 A8 1.82514 0.00627 0.04133 0.01070 0.05281 1.87794 A9 1.88132 0.00490 0.07093 -0.00304 0.06841 1.94973 A10 1.79121 0.00656 0.04131 0.01475 0.05693 1.84814 A11 1.87879 0.00321 0.07028 -0.00578 0.06525 1.94405 A12 1.73012 -0.01749 -0.03815 -0.04520 -0.08332 1.64681 A13 1.41627 0.01719 0.04112 0.04442 0.08612 1.50239 A14 1.42033 0.01671 0.04702 0.04163 0.08854 1.50887 D1 2.04871 -0.00727 0.00468 -0.04784 -0.04070 2.00801 D2 -1.91697 0.00329 0.00845 0.01024 0.01716 -1.89981 D3 0.01273 0.00098 -0.00248 0.00579 0.00283 0.01556 D4 -2.16729 0.01199 -0.02215 0.07195 0.04952 -2.11777 D5 2.02242 -0.00847 0.00827 -0.03676 -0.02916 1.99326 D6 -0.01328 -0.00101 0.00248 -0.00594 -0.00310 -0.01637 D7 1.92735 -0.00003 0.07576 -0.02170 0.05309 1.98044 D8 -1.94243 -0.00084 -0.06961 0.00992 -0.05848 -2.00091 D9 -0.01336 -0.00101 0.00248 -0.00595 -0.00315 -0.01651 D10 -1.88282 -0.00032 -0.05077 0.01277 -0.03690 -1.91972 D11 1.87109 0.00228 0.04430 0.00309 0.04623 1.91732 D12 0.01286 0.00097 -0.00245 0.00579 0.00294 0.01580 Item Value Threshold Converged? Maximum Force 0.025537 0.000450 NO RMS Force 0.010288 0.000300 NO Maximum Displacement 0.300228 0.001800 NO RMS Displacement 0.114113 0.001200 NO Predicted change in Energy=-1.133920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.926866 -1.591801 -0.047373 2 13 0 -3.852020 -2.705297 0.205555 3 17 0 0.308652 -1.007831 1.546809 4 17 0 -4.938288 -3.133355 -1.558286 5 35 0 -0.153162 -0.970719 -2.119789 6 35 0 -4.617518 -3.299238 2.266915 7 17 0 -1.740549 -3.697246 -0.004795 8 17 0 -3.062476 -0.624815 0.201613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.140123 0.000000 3 Cl 2.099748 4.689514 0.000000 4 Cl 4.555300 2.115265 6.456768 0.000000 5 Br 2.297666 4.700802 3.695753 5.281072 0.000000 6 Br 4.678908 2.277709 5.480533 3.842209 6.677997 7 Cl 2.257608 2.342332 3.720169 3.599562 3.798283 8 Cl 2.357516 2.225264 3.649761 3.592866 3.738003 6 7 8 6 Br 0.000000 7 Cl 3.687278 0.000000 8 Cl 3.719699 3.351108 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 1.422125 0.603669 0.102111 2 13 0 -1.475255 -0.593009 -0.080969 3 17 0 1.924383 2.636986 -0.047234 4 17 0 -1.720361 -2.692516 -0.001335 5 35 0 3.219197 -0.824232 -0.002293 6 35 0 -3.250152 0.832011 0.002791 7 17 0 -0.073216 0.024019 1.691058 8 17 0 -0.026448 0.007342 -1.659682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6162081 0.2301533 0.1927265 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 822.1460774979 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.19D-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= 0.999836 0.000622 -0.001428 0.018027 Ang= 2.07 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) = -2352.41235590 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. 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 0.007463221 0.011273410 -0.006637706 2 13 -0.008910997 -0.011942692 -0.003600722 3 17 -0.003854418 -0.004032836 0.001700544 4 17 0.003257813 0.001949365 0.005570006 5 35 -0.002870165 -0.003476830 0.002249305 6 35 -0.001127726 0.000600470 -0.000164682 7 17 -0.001504553 0.006073443 0.000837050 8 17 0.007546825 -0.000444329 0.000046204 ------------------------------------------------------------------- Cartesian Forces: Max 0.011942692 RMS 0.005265249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008626512 RMS 0.004101391 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 DE= -1.45D-02 DEPred=-1.13D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 8.4853D-01 1.3729D+00 Trust test= 1.28D+00 RLast= 4.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03917 0.06568 0.08948 0.10439 0.11494 Eigenvalues --- 0.14389 0.15629 0.15968 0.16440 0.16519 Eigenvalues --- 0.17213 0.17443 0.18581 0.20150 0.23010 Eigenvalues --- 0.24736 0.35215 0.51767 RFO step: Lambda=-3.04647944D-03 EMin= 3.91730802D-02 Quartic linear search produced a step of 0.16236. Iteration 1 RMS(Cart)= 0.03632870 RMS(Int)= 0.00107272 Iteration 2 RMS(Cart)= 0.00097738 RMS(Int)= 0.00052827 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00052827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96795 -0.00210 0.01463 -0.02193 -0.00730 3.96065 R2 4.34196 -0.00393 0.01461 -0.05834 -0.04373 4.29823 R3 4.26626 -0.00049 -0.01646 0.00941 -0.00692 4.25934 R4 4.45506 -0.00363 -0.01288 -0.01010 -0.02284 4.43222 R5 3.99727 -0.00671 -0.01722 -0.03501 -0.05223 3.94505 R6 4.30425 0.00007 -0.03811 0.02839 -0.00972 4.29453 R7 4.42637 -0.00098 -0.01507 0.00307 -0.01214 4.41422 R8 4.20514 0.00659 -0.02026 0.02423 0.00383 4.20897 A1 1.99487 0.00782 0.00730 0.05246 0.05921 2.05408 A2 2.04556 -0.00513 -0.00207 -0.03926 -0.04205 2.00350 A3 1.91640 0.00094 0.00251 -0.00219 -0.00168 1.91472 A4 1.97194 -0.00225 0.00014 -0.01262 -0.01242 1.95951 A5 1.86442 0.00298 0.00437 0.01792 0.02163 1.88606 A6 1.62486 -0.00609 -0.01485 -0.02606 -0.04118 1.58368 A7 2.12857 -0.00074 -0.02430 0.01486 -0.00968 2.11889 A8 1.87794 0.00275 0.00857 0.00574 0.01428 1.89222 A9 1.94973 0.00057 0.01111 -0.01034 0.00090 1.95063 A10 1.84814 0.00401 0.00924 0.01827 0.02786 1.87600 A11 1.94405 0.00053 0.01060 -0.00406 0.00719 1.95124 A12 1.64681 -0.00863 -0.01353 -0.03362 -0.04715 1.59966 A13 1.50239 0.00777 0.01398 0.02978 0.04389 1.54628 A14 1.50887 0.00694 0.01438 0.02985 0.04438 1.55325 D1 2.00801 -0.00351 -0.00661 -0.02791 -0.03308 1.97493 D2 -1.89981 0.00051 0.00279 -0.00361 -0.00115 -1.90096 D3 0.01556 0.00046 0.00046 0.00132 0.00158 0.01714 D4 -2.11777 0.00765 0.00804 0.05409 0.06216 -2.05561 D5 1.99326 -0.00444 -0.00473 -0.02049 -0.02577 1.96749 D6 -0.01637 -0.00046 -0.00050 -0.00131 -0.00160 -0.01798 D7 1.98044 -0.00252 0.00862 -0.02391 -0.01558 1.96486 D8 -2.00091 0.00113 -0.00950 0.01083 0.00209 -1.99882 D9 -0.01651 -0.00045 -0.00051 -0.00125 -0.00155 -0.01806 D10 -1.91972 0.00121 -0.00599 0.01267 0.00675 -1.91297 D11 1.91732 0.00115 0.00751 0.00561 0.01276 1.93008 D12 0.01580 0.00044 0.00048 0.00127 0.00155 0.01735 Item Value Threshold Converged? Maximum Force 0.008627 0.000450 NO RMS Force 0.004101 0.000300 NO Maximum Displacement 0.101233 0.001800 NO RMS Displacement 0.036232 0.001200 NO Predicted change in Energy=-1.913867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.895171 -1.551076 -0.071713 2 13 0 -3.865826 -2.723349 0.210387 3 17 0 0.295197 -1.034260 1.574086 4 17 0 -4.949280 -3.140138 -1.524723 5 35 0 -0.143202 -0.979888 -2.140953 6 35 0 -4.647973 -3.305169 2.263260 7 17 0 -1.730614 -3.643676 -0.013953 8 17 0 -3.045357 -0.652745 0.194257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.206025 0.000000 3 Cl 2.095884 4.693273 0.000000 4 Cl 4.590441 2.087628 6.445299 0.000000 5 Br 2.274526 4.735651 3.741212 5.305167 0.000000 6 Br 4.755257 2.272566 5.483332 3.803530 6.715429 7 Cl 2.253946 2.335907 3.665355 3.591071 3.760289 8 Cl 2.345429 2.227293 3.634389 3.573085 3.739349 6 7 8 6 Br 0.000000 7 Cl 3.716352 0.000000 8 Cl 3.726192 3.273770 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 1.475939 0.606399 0.072571 2 13 0 -1.493035 -0.595557 -0.065606 3 17 0 1.889297 2.658052 -0.039608 4 17 0 -1.741384 -2.667181 0.004310 5 35 0 3.236276 -0.832060 -0.001734 6 35 0 -3.274349 0.813744 0.007492 7 17 0 -0.031863 0.030690 1.645901 8 17 0 -0.024590 0.007858 -1.627781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6247006 0.2285579 0.1910877 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.7530998673 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4239. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000415 -0.001220 -0.001024 Ang= 0.19 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41480319 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4239. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001912995 0.006873382 -0.001251951 2 13 -0.001583689 -0.008584841 0.001686039 3 17 -0.002072997 -0.002231375 0.001003110 4 17 -0.001190363 0.000019607 -0.001871896 5 35 -0.000334106 -0.000999050 -0.001473766 6 35 -0.001005549 0.000160038 0.001104741 7 17 -0.001085754 0.000099901 0.000624757 8 17 0.005359462 0.004662338 0.000178966 ------------------------------------------------------------------- Cartesian Forces: Max 0.008584841 RMS 0.002917875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007532391 RMS 0.002168593 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 4 5 6 DE= -2.45D-03 DEPred=-1.91D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.4270D+00 4.8789D-01 Trust test= 1.28D+00 RLast= 1.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03902 0.06945 0.08053 0.09528 0.10683 Eigenvalues --- 0.12859 0.15334 0.15544 0.16044 0.16127 Eigenvalues --- 0.17803 0.18193 0.19119 0.20568 0.23925 Eigenvalues --- 0.24737 0.35290 0.51092 RFO step: Lambda=-9.03160441D-04 EMin= 3.90220668D-02 Quartic linear search produced a step of 0.46200. Iteration 1 RMS(Cart)= 0.03092779 RMS(Int)= 0.00100312 Iteration 2 RMS(Cart)= 0.00083594 RMS(Int)= 0.00050878 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00050878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96065 -0.00094 -0.00337 -0.00379 -0.00716 3.95349 R2 4.29823 0.00098 -0.02020 0.03195 0.01175 4.30998 R3 4.25934 0.00201 -0.00320 0.02242 0.01928 4.27862 R4 4.43222 -0.00222 -0.01055 -0.00069 -0.01120 4.42101 R5 3.94505 0.00217 -0.02413 0.01972 -0.00441 3.94064 R6 4.29453 0.00130 -0.00449 0.00717 0.00268 4.29720 R7 4.41422 -0.00057 -0.00561 0.00786 0.00220 4.41643 R8 4.20897 0.00753 0.00177 0.03498 0.03670 4.24567 A1 2.05408 0.00410 0.02735 0.02993 0.05662 2.11070 A2 2.00350 -0.00359 -0.01943 -0.02967 -0.04978 1.95372 A3 1.91472 -0.00037 -0.00078 -0.00598 -0.00871 1.90601 A4 1.95951 -0.00125 -0.00574 -0.00829 -0.01399 1.94552 A5 1.88606 0.00143 0.01000 0.01009 0.01955 1.90561 A6 1.58368 -0.00128 -0.01902 -0.00135 -0.02076 1.56292 A7 2.11889 -0.00016 -0.00447 0.02094 0.01610 2.13499 A8 1.89222 0.00122 0.00660 -0.00087 0.00514 1.89736 A9 1.95063 -0.00014 0.00041 -0.01320 -0.01300 1.93763 A10 1.87600 0.00188 0.01287 0.00542 0.01815 1.89415 A11 1.95124 -0.00028 0.00332 -0.01160 -0.00790 1.94334 A12 1.59966 -0.00299 -0.02178 -0.00642 -0.02823 1.57142 A13 1.54628 0.00254 0.02028 0.00424 0.02475 1.57103 A14 1.55325 0.00172 0.02050 0.00349 0.02418 1.57743 D1 1.97493 -0.00142 -0.01528 -0.01214 -0.02606 1.94887 D2 -1.90096 -0.00042 -0.00053 -0.00785 -0.00851 -1.90947 D3 0.01714 0.00037 0.00073 0.00123 0.00176 0.01890 D4 -2.05561 0.00412 0.02872 0.03258 0.06134 -1.99427 D5 1.96749 -0.00192 -0.01191 -0.00890 -0.02135 1.94614 D6 -0.01798 -0.00035 -0.00074 -0.00118 -0.00169 -0.01966 D7 1.96486 -0.00140 -0.00720 -0.01782 -0.02515 1.93971 D8 -1.99882 0.00070 0.00096 0.01254 0.01412 -1.98470 D9 -0.01806 -0.00034 -0.00071 -0.00114 -0.00162 -0.01968 D10 -1.91297 0.00035 0.00312 0.00734 0.01015 -1.90281 D11 1.93008 0.00105 0.00589 0.00231 0.00817 1.93824 D12 0.01735 0.00035 0.00071 0.00119 0.00170 0.01905 Item Value Threshold Converged? Maximum Force 0.007532 0.000450 NO RMS Force 0.002169 0.000300 NO Maximum Displacement 0.070565 0.001800 NO RMS Displacement 0.030944 0.001200 NO Predicted change in Energy=-7.513025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.878480 -1.513734 -0.089797 2 13 0 -3.874794 -2.745629 0.218874 3 17 0 0.263673 -1.070840 1.606137 4 17 0 -4.951477 -3.141556 -1.522522 5 35 0 -0.130528 -0.983771 -2.178218 6 35 0 -4.653620 -3.299150 2.282376 7 17 0 -1.718534 -3.615076 -0.018860 8 17 0 -3.038467 -0.660544 0.192660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.254342 0.000000 3 Cl 2.092095 4.675075 0.000000 4 Cl 4.614305 2.085297 6.424496 0.000000 5 Br 2.280744 4.782229 3.805826 5.322360 0.000000 6 Br 4.802770 2.273982 5.440812 3.819790 6.761378 7 Cl 2.264146 2.337074 3.611495 3.596823 3.756109 8 Cl 2.339500 2.246711 3.615299 3.571677 3.765852 6 7 8 6 Br 0.000000 7 Cl 3.743023 0.000000 8 Cl 3.733346 3.242873 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 1.503315 0.622299 0.040970 2 13 0 -1.506597 -0.612121 -0.044943 3 17 0 1.800794 2.691997 -0.027697 4 17 0 -1.712712 -2.686480 0.009944 5 35 0 3.270989 -0.818296 -0.001554 6 35 0 -3.296433 0.789527 0.008586 7 17 0 -0.005223 0.036540 1.624497 8 17 0 -0.027965 0.009389 -1.618182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227722 0.2271292 0.1893797 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.3425784077 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.73D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000294 -0.000905 -0.005444 Ang= 0.63 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.41568821 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001455738 0.003421447 -0.001897009 2 13 0.002567511 -0.005120270 0.002100819 3 17 -0.000160480 -0.000420240 0.000460283 4 17 -0.001799328 -0.000517915 -0.002052836 5 35 -0.000436835 -0.000536341 0.001260275 6 35 -0.000766731 -0.000028756 0.000182588 7 17 -0.001733142 -0.001587072 0.000168818 8 17 0.003784742 0.004789147 -0.000222938 ------------------------------------------------------------------- Cartesian Forces: Max 0.005120270 RMS 0.002124567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005357315 RMS 0.001319264 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 5 6 7 DE= -8.85D-04 DEPred=-7.51D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.4270D+00 3.9864D-01 Trust test= 1.18D+00 RLast= 1.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03862 0.05618 0.08032 0.09941 0.10630 Eigenvalues --- 0.13047 0.15054 0.15377 0.15730 0.16217 Eigenvalues --- 0.18067 0.18308 0.19056 0.20734 0.24203 Eigenvalues --- 0.26399 0.35402 0.50067 RFO step: Lambda=-2.36544052D-04 EMin= 3.86234348D-02 Quartic linear search produced a step of 0.26738. Iteration 1 RMS(Cart)= 0.01170284 RMS(Int)= 0.00017980 Iteration 2 RMS(Cart)= 0.00014447 RMS(Int)= 0.00011587 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95349 0.00020 -0.00191 0.00255 0.00064 3.95412 R2 4.30998 -0.00142 0.00314 -0.02237 -0.01923 4.29075 R3 4.27862 0.00203 0.00515 0.00976 0.01492 4.29354 R4 4.42101 -0.00222 -0.00300 -0.00859 -0.01158 4.40944 R5 3.94064 0.00274 -0.00118 0.01085 0.00968 3.95031 R6 4.29720 0.00044 0.00072 -0.00308 -0.00237 4.29484 R7 4.41643 -0.00160 0.00059 -0.00455 -0.00396 4.41247 R8 4.24567 0.00536 0.00981 0.01539 0.02519 4.27086 A1 2.11070 0.00062 0.01514 0.00528 0.02019 2.13090 A2 1.95372 -0.00110 -0.01331 -0.00848 -0.02196 1.93176 A3 1.90601 -0.00031 -0.00233 -0.00140 -0.00416 1.90185 A4 1.94552 -0.00040 -0.00374 -0.00247 -0.00624 1.93928 A5 1.90561 0.00017 0.00523 0.00234 0.00745 1.91306 A6 1.56292 0.00122 -0.00555 0.00497 -0.00066 1.56226 A7 2.13499 -0.00097 0.00431 -0.00010 0.00408 2.13907 A8 1.89736 0.00041 0.00138 0.00048 0.00169 1.89905 A9 1.93763 -0.00009 -0.00347 -0.00371 -0.00725 1.93038 A10 1.89415 0.00085 0.00485 0.00458 0.00937 1.90352 A11 1.94334 -0.00005 -0.00211 -0.00264 -0.00470 1.93863 A12 1.57142 0.00033 -0.00755 0.00280 -0.00476 1.56667 A13 1.57103 -0.00047 0.00662 -0.00369 0.00298 1.57401 A14 1.57743 -0.00108 0.00647 -0.00403 0.00247 1.57990 D1 1.94887 0.00007 -0.00697 -0.00172 -0.00844 1.94043 D2 -1.90947 -0.00059 -0.00228 -0.00536 -0.00760 -1.91708 D3 0.01890 0.00005 0.00047 -0.00110 -0.00068 0.01823 D4 -1.99427 0.00075 0.01640 0.00862 0.02506 -1.96921 D5 1.94614 0.00003 -0.00571 0.00077 -0.00507 1.94107 D6 -0.01966 -0.00002 -0.00045 0.00124 0.00083 -0.01883 D7 1.93971 0.00007 -0.00672 -0.00160 -0.00837 1.93134 D8 -1.98470 -0.00019 0.00378 0.00241 0.00633 -1.97837 D9 -0.01968 -0.00001 -0.00043 0.00125 0.00087 -0.01882 D10 -1.90281 -0.00053 0.00271 -0.00227 0.00037 -1.90244 D11 1.93824 0.00108 0.00218 0.00461 0.00679 1.94503 D12 0.01905 0.00003 0.00045 -0.00113 -0.00073 0.01832 Item Value Threshold Converged? Maximum Force 0.005357 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.031240 0.001800 NO RMS Displacement 0.011732 0.001200 NO Predicted change in Energy=-1.594956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.877172 -1.498320 -0.098636 2 13 0 -3.871300 -2.755459 0.222652 3 17 0 0.248508 -1.087372 1.616660 4 17 0 -4.952799 -3.143302 -1.523709 5 35 0 -0.132017 -0.987113 -2.181634 6 35 0 -4.651004 -3.292319 2.288843 7 17 0 -1.712294 -3.609979 -0.023529 8 17 0 -3.034149 -0.656437 0.190003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.263193 0.000000 3 Cl 2.092433 4.658175 0.000000 4 Cl 4.620340 2.090417 6.414232 0.000000 5 Br 2.270566 4.784336 3.818624 5.321838 0.000000 6 Br 4.812515 2.272730 5.414687 3.827381 6.761685 7 Cl 2.272041 2.334976 3.591450 3.601278 3.746213 8 Cl 2.333373 2.260041 3.605120 3.578062 3.762496 6 7 8 6 Br 0.000000 7 Cl 3.752864 0.000000 8 Cl 3.737275 3.242885 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 1.512175 0.622263 0.027077 2 13 0 -1.506948 -0.614534 -0.033388 3 17 0 1.767488 2.698541 -0.019412 4 17 0 -1.703699 -2.695183 0.011624 5 35 0 3.273267 -0.810622 -0.002293 6 35 0 -3.297560 0.784533 0.006889 7 17 0 0.005478 0.034593 1.622908 8 17 0 -0.023248 0.009852 -1.619756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6217888 0.2274160 0.1894783 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.1813526643 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.75D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000183 -0.000183 -0.001601 Ang= -0.19 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41590371 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002867048 0.001438598 0.000915017 2 13 0.003089200 -0.003593397 0.000312636 3 17 0.000329548 0.000129126 0.000085221 4 17 -0.000969018 -0.000307806 -0.000541051 5 35 0.000583513 0.000335657 -0.000744111 6 35 -0.000772327 -0.000197932 0.000242436 7 17 -0.002247185 -0.001346622 0.000074979 8 17 0.002853317 0.003542375 -0.000345127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003593397 RMS 0.001639592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003686508 RMS 0.001033944 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 5 6 7 8 DE= -2.16D-04 DEPred=-1.59D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 1.4270D+00 1.8098D-01 Trust test= 1.35D+00 RLast= 6.03D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03595 0.04904 0.07793 0.10361 0.11440 Eigenvalues --- 0.13041 0.15016 0.15355 0.15669 0.16502 Eigenvalues --- 0.18066 0.18259 0.18770 0.20742 0.23219 Eigenvalues --- 0.26445 0.31841 0.47772 RFO step: Lambda=-1.57163667D-04 EMin= 3.59544469D-02 Quartic linear search produced a step of 0.53431. Iteration 1 RMS(Cart)= 0.01064035 RMS(Int)= 0.00009220 Iteration 2 RMS(Cart)= 0.00009344 RMS(Int)= 0.00003869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95412 0.00027 0.00034 0.00069 0.00103 3.95515 R2 4.29075 0.00095 -0.01028 0.01431 0.00404 4.29478 R3 4.29354 0.00171 0.00797 0.00809 0.01607 4.30960 R4 4.40944 -0.00199 -0.00619 -0.01162 -0.01780 4.39163 R5 3.95031 0.00101 0.00517 0.00189 0.00706 3.95738 R6 4.29484 0.00053 -0.00126 0.00554 0.00427 4.29911 R7 4.41247 -0.00214 -0.00212 -0.01007 -0.01219 4.40028 R8 4.27086 0.00369 0.01346 0.01224 0.02569 4.29655 A1 2.13090 -0.00054 0.01079 0.00125 0.01192 2.14282 A2 1.93176 -0.00007 -0.01173 -0.00526 -0.01705 1.91471 A3 1.90185 -0.00007 -0.00222 -0.00062 -0.00292 1.89893 A4 1.93928 0.00000 -0.00333 -0.00078 -0.00416 1.93513 A5 1.91306 -0.00004 0.00398 0.00227 0.00622 1.91928 A6 1.56226 0.00125 -0.00035 0.00410 0.00373 1.56600 A7 2.13907 -0.00114 0.00218 -0.00502 -0.00294 2.13613 A8 1.89905 0.00025 0.00090 0.00159 0.00244 1.90150 A9 1.93038 0.00000 -0.00387 -0.00213 -0.00603 1.92435 A10 1.90352 0.00057 0.00501 0.00591 0.01090 1.91442 A11 1.93863 0.00012 -0.00251 -0.00036 -0.00291 1.93573 A12 1.56667 0.00084 -0.00254 0.00283 0.00029 1.56695 A13 1.57401 -0.00080 0.00159 -0.00314 -0.00153 1.57248 A14 1.57990 -0.00129 0.00132 -0.00373 -0.00242 1.57748 D1 1.94043 0.00036 -0.00451 -0.00132 -0.00583 1.93460 D2 -1.91708 -0.00052 -0.00406 -0.00563 -0.00965 -1.92673 D3 0.01823 -0.00006 -0.00036 -0.00160 -0.00199 0.01624 D4 -1.96921 -0.00029 0.01339 0.00593 0.01935 -1.94986 D5 1.94107 0.00055 -0.00271 0.00280 0.00005 1.94112 D6 -0.01883 0.00009 0.00044 0.00176 0.00220 -0.01663 D7 1.93134 0.00042 -0.00447 0.00073 -0.00378 1.92756 D8 -1.97837 -0.00044 0.00338 0.00028 0.00370 -1.97468 D9 -0.01882 0.00009 0.00046 0.00176 0.00222 -0.01660 D10 -1.90244 -0.00067 0.00020 -0.00419 -0.00398 -1.90642 D11 1.94503 0.00091 0.00363 0.00587 0.00945 1.95448 D12 0.01832 -0.00007 -0.00039 -0.00163 -0.00203 0.01629 Item Value Threshold Converged? Maximum Force 0.003687 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.027440 0.001800 NO RMS Displacement 0.010660 0.001200 NO Predicted change in Energy=-1.088953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.880229 -1.486631 -0.104265 2 13 0 -3.863387 -2.764301 0.226144 3 17 0 0.233987 -1.101342 1.625079 4 17 0 -4.953958 -3.145672 -1.520478 5 35 0 -0.128201 -0.985215 -2.189500 6 35 0 -4.653027 -3.287362 2.294589 7 17 0 -1.708786 -3.609966 -0.027987 8 17 0 -3.028626 -0.649811 0.187067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.262031 0.000000 3 Cl 2.092977 4.637987 0.000000 4 Cl 4.620968 2.094153 6.402233 0.000000 5 Br 2.272701 4.790835 3.833494 5.329455 0.000000 6 Br 4.819869 2.274991 5.395352 3.829539 6.773550 7 Cl 2.280544 2.328527 3.577735 3.601977 3.749628 8 Cl 2.323952 2.273636 3.593940 3.584959 3.764709 6 7 8 6 Br 0.000000 7 Cl 3.763905 0.000000 8 Cl 3.746598 3.248191 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 1.513936 0.623513 0.016154 2 13 0 -1.503602 -0.614981 -0.021830 3 17 0 1.735441 2.704567 -0.010429 4 17 0 -1.696662 -2.699946 0.011725 5 35 0 3.283529 -0.802434 -0.003434 6 35 0 -3.303498 0.776171 0.003759 7 17 0 0.010449 0.030750 1.625203 8 17 0 -0.016018 0.012176 -1.622827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6213309 0.2270016 0.1892286 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9541238862 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.71D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000446 0.000055 -0.001848 Ang= -0.22 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) = -2352.41606067 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002569031 0.000534865 0.000915499 2 13 0.002512942 -0.002470658 -0.000296964 3 17 0.000662570 0.000455914 -0.000257223 4 17 -0.000291748 -0.000100007 0.000451009 5 35 0.000459647 0.000311314 -0.000005457 6 35 -0.000319005 -0.000059942 -0.000373606 7 17 -0.002370094 -0.000724096 -0.000012357 8 17 0.001914720 0.002052610 -0.000420902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569031 RMS 0.001224649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002262450 RMS 0.000812065 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.57D-04 DEPred=-1.09D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 1.4270D+00 1.5930D-01 Trust test= 1.44D+00 RLast= 5.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03135 0.04664 0.07869 0.10514 0.11777 Eigenvalues --- 0.12895 0.13647 0.15049 0.15391 0.15701 Eigenvalues --- 0.17491 0.18150 0.18326 0.19947 0.22269 Eigenvalues --- 0.26850 0.29823 0.47274 RFO step: Lambda=-1.12760938D-04 EMin= 3.13513278D-02 Quartic linear search produced a step of 0.80053. Iteration 1 RMS(Cart)= 0.00898982 RMS(Int)= 0.00006048 Iteration 2 RMS(Cart)= 0.00005906 RMS(Int)= 0.00004110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95515 0.00022 0.00082 0.00085 0.00167 3.95683 R2 4.29478 0.00023 0.00323 -0.00464 -0.00141 4.29337 R3 4.30960 0.00119 0.01286 0.00411 0.01698 4.32658 R4 4.39163 -0.00156 -0.01425 -0.00951 -0.02376 4.36787 R5 3.95738 -0.00021 0.00565 0.00059 0.00624 3.96362 R6 4.29911 -0.00021 0.00342 -0.00401 -0.00059 4.29852 R7 4.40028 -0.00226 -0.00976 -0.01143 -0.02118 4.37909 R8 4.29655 0.00210 0.02057 0.00523 0.02580 4.32235 A1 2.14282 -0.00127 0.00955 -0.00830 0.00115 2.14397 A2 1.91471 0.00072 -0.01365 0.00443 -0.00927 1.90544 A3 1.89893 0.00033 -0.00234 0.00280 0.00047 1.89940 A4 1.93513 0.00017 -0.00333 0.00080 -0.00258 1.93254 A5 1.91928 -0.00012 0.00498 -0.00040 0.00455 1.92383 A6 1.56600 0.00082 0.00299 0.00464 0.00764 1.57363 A7 2.13613 -0.00092 -0.00235 -0.00617 -0.00863 2.12750 A8 1.90150 0.00018 0.00196 0.00172 0.00365 1.90515 A9 1.92435 0.00004 -0.00483 0.00024 -0.00462 1.91972 A10 1.91442 0.00028 0.00872 0.00245 0.01116 1.92558 A11 1.93573 0.00016 -0.00233 0.00034 -0.00208 1.93365 A12 1.56695 0.00078 0.00023 0.00484 0.00505 1.57200 A13 1.57248 -0.00061 -0.00122 -0.00435 -0.00557 1.56692 A14 1.57748 -0.00099 -0.00193 -0.00507 -0.00701 1.57047 D1 1.93460 0.00060 -0.00467 0.00342 -0.00132 1.93328 D2 -1.92673 -0.00037 -0.00773 -0.00347 -0.01116 -1.93788 D3 0.01624 -0.00014 -0.00159 -0.00189 -0.00351 0.01273 D4 -1.94986 -0.00093 0.01549 -0.00473 0.01077 -1.93909 D5 1.94112 0.00065 0.00004 0.00462 0.00465 1.94577 D6 -0.01663 0.00016 0.00176 0.00200 0.00374 -0.01289 D7 1.92756 0.00051 -0.00303 0.00424 0.00117 1.92872 D8 -1.97468 -0.00035 0.00296 -0.00059 0.00235 -1.97233 D9 -0.01660 0.00016 0.00177 0.00199 0.00374 -0.01286 D10 -1.90642 -0.00066 -0.00318 -0.00568 -0.00882 -1.91524 D11 1.95448 0.00050 0.00756 0.00276 0.01026 1.96474 D12 0.01629 -0.00015 -0.00163 -0.00190 -0.00355 0.01274 Item Value Threshold Converged? Maximum Force 0.002262 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.022063 0.001800 NO RMS Displacement 0.009005 0.001200 NO Predicted change in Energy=-9.536262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.887670 -1.478962 -0.107102 2 13 0 -3.851712 -2.772271 0.228374 3 17 0 0.224884 -1.109545 1.627838 4 17 0 -4.956838 -3.148830 -1.514102 5 35 0 -0.125123 -0.982290 -2.188834 6 35 0 -4.654619 -3.282379 2.294603 7 17 0 -1.708913 -3.614857 -0.033193 8 17 0 -3.022235 -0.641167 0.183066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251266 0.000000 3 Cl 2.093863 4.619717 0.000000 4 Cl 4.618034 2.097457 6.393802 0.000000 5 Br 2.271953 4.788986 3.834798 5.338036 0.000000 6 Br 4.817718 2.274681 5.382874 3.823010 6.775541 7 Cl 2.289530 2.317317 3.574238 3.599902 3.753077 8 Cl 2.311377 2.287288 3.584762 3.593249 3.759725 6 7 8 6 Br 0.000000 7 Cl 3.769133 0.000000 8 Cl 3.754899 3.257977 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 1.511418 0.619632 0.008456 2 13 0 -1.498224 -0.610175 -0.010550 3 17 0 1.721253 2.702930 -0.001395 4 17 0 -1.701316 -2.697682 0.009291 5 35 0 3.287089 -0.797617 -0.004609 6 35 0 -3.303843 0.773229 -0.000234 7 17 0 0.010197 0.022744 1.630802 8 17 0 -0.005729 0.014985 -1.627126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6220129 0.2268680 0.1893556 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.0184924662 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000769 0.000290 -0.000499 Ang= -0.11 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) = -2352.41619095 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001591115 -0.000032056 0.001315156 2 13 0.001182235 -0.001414651 -0.001214759 3 17 0.000692856 0.000461858 -0.000434837 4 17 0.000390241 0.000164019 0.001135397 5 35 0.000508793 0.000299678 -0.000180012 6 35 -0.000036505 -0.000019103 -0.000232533 7 17 -0.001994493 0.000120424 -0.000018034 8 17 0.000847989 0.000419831 -0.000370377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994493 RMS 0.000840383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820779 RMS 0.000585503 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.30D-04 DEPred=-9.54D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 1.4270D+00 1.6527D-01 Trust test= 1.37D+00 RLast= 5.51D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02864 0.04625 0.07579 0.09323 0.10580 Eigenvalues --- 0.12044 0.12945 0.15117 0.15472 0.15792 Eigenvalues --- 0.17567 0.18082 0.18396 0.19708 0.22641 Eigenvalues --- 0.27377 0.31110 0.47301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.12262930D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58459 -0.58459 Iteration 1 RMS(Cart)= 0.00588069 RMS(Int)= 0.00003134 Iteration 2 RMS(Cart)= 0.00002199 RMS(Int)= 0.00002358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95683 0.00009 0.00098 0.00015 0.00113 3.95796 R2 4.29337 0.00040 -0.00083 0.00359 0.00276 4.29613 R3 4.32658 0.00059 0.00993 -0.00061 0.00932 4.33590 R4 4.36787 -0.00078 -0.01389 -0.00258 -0.01647 4.35140 R5 3.96362 -0.00118 0.00365 -0.00347 0.00018 3.96380 R6 4.29852 -0.00019 -0.00034 0.00130 0.00096 4.29948 R7 4.37909 -0.00182 -0.01238 -0.00661 -0.01899 4.36010 R8 4.32235 0.00064 0.01508 -0.00207 0.01301 4.33536 A1 2.14397 -0.00137 0.00067 -0.00927 -0.00862 2.13535 A2 1.90544 0.00098 -0.00542 0.00742 0.00196 1.90740 A3 1.89940 0.00064 0.00028 0.00410 0.00439 1.90380 A4 1.93254 0.00020 -0.00151 0.00113 -0.00040 1.93214 A5 1.92383 0.00004 0.00266 -0.00080 0.00184 1.92567 A6 1.57363 -0.00007 0.00446 0.00052 0.00498 1.57861 A7 2.12750 -0.00040 -0.00505 -0.00296 -0.00806 2.11944 A8 1.90515 0.00019 0.00214 0.00140 0.00352 1.90867 A9 1.91972 0.00003 -0.00270 0.00128 -0.00144 1.91828 A10 1.92558 0.00006 0.00652 -0.00073 0.00579 1.93136 A11 1.93365 0.00013 -0.00122 0.00063 -0.00066 1.93299 A12 1.57200 0.00016 0.00295 0.00179 0.00472 1.57672 A13 1.56692 0.00008 -0.00326 -0.00084 -0.00409 1.56282 A14 1.57047 -0.00017 -0.00410 -0.00144 -0.00553 1.56494 D1 1.93328 0.00063 -0.00077 0.00442 0.00362 1.93690 D2 -1.93788 -0.00020 -0.00652 -0.00063 -0.00716 -1.94504 D3 0.01273 -0.00016 -0.00205 -0.00111 -0.00319 0.00953 D4 -1.93909 -0.00093 0.00630 -0.00749 -0.00121 -1.94030 D5 1.94577 0.00037 0.00272 0.00244 0.00516 1.95093 D6 -0.01289 0.00017 0.00219 0.00114 0.00331 -0.00959 D7 1.92872 0.00028 0.00068 0.00335 0.00402 1.93275 D8 -1.97233 -0.00005 0.00137 -0.00016 0.00118 -1.97115 D9 -0.01286 0.00017 0.00219 0.00112 0.00329 -0.00957 D10 -1.91524 -0.00043 -0.00516 -0.00349 -0.00862 -1.92386 D11 1.96474 0.00000 0.00600 -0.00107 0.00488 1.96962 D12 0.01274 -0.00016 -0.00208 -0.00111 -0.00321 0.00953 Item Value Threshold Converged? Maximum Force 0.001821 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.013694 0.001800 NO RMS Displacement 0.005885 0.001200 NO Predicted change in Energy=-4.870062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.894244 -1.477254 -0.105604 2 13 0 -3.844466 -2.776690 0.227938 3 17 0 0.226215 -1.108647 1.625138 4 17 0 -4.960389 -3.150857 -1.508276 5 35 0 -0.120564 -0.979291 -2.184516 6 35 0 -4.656879 -3.281275 2.292366 7 17 0 -1.712987 -3.619546 -0.036391 8 17 0 -3.018912 -0.636740 0.179994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.240925 0.000000 3 Cl 2.094461 4.615731 0.000000 4 Cl 4.615407 2.097553 6.394511 0.000000 5 Br 2.273416 4.787277 3.827591 5.347607 0.000000 6 Br 4.812710 2.275189 5.386103 3.814972 6.776412 7 Cl 2.294460 2.307266 3.581312 3.596072 3.757818 8 Cl 2.302661 2.294171 3.583572 3.597273 3.756151 6 7 8 6 Br 0.000000 7 Cl 3.768825 0.000000 8 Cl 3.760135 3.263341 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 1.506921 0.615176 0.006042 2 13 0 -1.495285 -0.605576 -0.004657 3 17 0 1.728377 2.697895 0.002872 4 17 0 -1.712680 -2.691807 0.005767 5 35 0 3.288145 -0.797462 -0.004685 6 35 0 -3.303099 0.775831 -0.002383 7 17 0 0.005587 0.015191 1.634096 8 17 0 0.000607 0.015916 -1.629241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6231297 0.2266257 0.1893768 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.1250978575 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.55D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000603 0.000303 0.000639 Ang= -0.11 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) = -2352.41625528 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000340574 0.000088987 0.000899873 2 13 -0.000088759 -0.000894074 -0.001043308 3 17 0.000427676 0.000222113 -0.000415836 4 17 0.000530427 0.000256130 0.000973303 5 35 0.000284050 0.000082396 -0.000004062 6 35 0.000204317 0.000078783 -0.000203744 7 17 -0.001226807 0.000530460 0.000023164 8 17 0.000209670 -0.000364795 -0.000229390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226807 RMS 0.000529246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134979 RMS 0.000421151 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -6.43D-05 DEPred=-4.87D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 1.4270D+00 1.1452D-01 Trust test= 1.32D+00 RLast= 3.82D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02703 0.04614 0.06301 0.08560 0.10584 Eigenvalues --- 0.12195 0.13186 0.15180 0.15535 0.15932 Eigenvalues --- 0.17775 0.18029 0.18493 0.19851 0.22728 Eigenvalues --- 0.27120 0.31962 0.47261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.38304387D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93764 -1.37526 0.43762 Iteration 1 RMS(Cart)= 0.00511553 RMS(Int)= 0.00002279 Iteration 2 RMS(Cart)= 0.00001582 RMS(Int)= 0.00001771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95796 -0.00008 0.00033 -0.00088 -0.00055 3.95741 R2 4.29613 0.00012 0.00321 -0.00187 0.00134 4.29747 R3 4.33590 0.00021 0.00131 0.00242 0.00372 4.33963 R4 4.35140 -0.00016 -0.00505 -0.00233 -0.00737 4.34403 R5 3.96380 -0.00113 -0.00256 -0.00161 -0.00417 3.95963 R6 4.29948 -0.00027 0.00116 -0.00263 -0.00147 4.29801 R7 4.36010 -0.00103 -0.00854 -0.00384 -0.01238 4.34772 R8 4.33536 0.00002 0.00091 0.00350 0.00440 4.33976 A1 2.13535 -0.00089 -0.00859 -0.00084 -0.00940 2.12595 A2 1.90740 0.00067 0.00590 -0.00037 0.00552 1.91293 A3 1.90380 0.00066 0.00391 0.00254 0.00642 1.91022 A4 1.93214 0.00009 0.00075 -0.00133 -0.00056 1.93158 A5 1.92567 0.00021 -0.00027 0.00180 0.00154 1.92722 A6 1.57861 -0.00063 0.00133 -0.00205 -0.00073 1.57789 A7 2.11944 0.00006 -0.00378 0.00098 -0.00276 2.11667 A8 1.90867 0.00022 0.00171 0.00181 0.00352 1.91219 A9 1.91828 0.00000 0.00067 -0.00093 -0.00026 1.91803 A10 1.93136 -0.00004 0.00054 0.00066 0.00121 1.93257 A11 1.93299 0.00003 0.00029 -0.00136 -0.00102 1.93196 A12 1.57672 -0.00038 0.00221 -0.00194 0.00028 1.57700 A13 1.56282 0.00058 -0.00140 0.00230 0.00089 1.56372 A14 1.56494 0.00043 -0.00212 0.00171 -0.00041 1.56453 D1 1.93690 0.00046 0.00397 0.00119 0.00521 1.94211 D2 -1.94504 -0.00009 -0.00183 -0.00160 -0.00344 -1.94848 D3 0.00953 -0.00010 -0.00146 -0.00071 -0.00216 0.00737 D4 -1.94030 -0.00047 -0.00585 0.00153 -0.00433 -1.94464 D5 1.95093 -0.00002 0.00280 -0.00125 0.00155 1.95248 D6 -0.00959 0.00010 0.00146 0.00073 0.00220 -0.00739 D7 1.93275 -0.00001 0.00326 -0.00075 0.00253 1.93527 D8 -1.97115 0.00024 0.00008 0.00288 0.00298 -1.96817 D9 -0.00957 0.00010 0.00145 0.00072 0.00219 -0.00738 D10 -1.92386 -0.00019 -0.00422 -0.00177 -0.00601 -1.92988 D11 1.96962 -0.00030 0.00009 -0.00101 -0.00090 1.96872 D12 0.00953 -0.00010 -0.00145 -0.00071 -0.00216 0.00737 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.012914 0.001800 NO RMS Displacement 0.005113 0.001200 NO Predicted change in Energy=-1.713457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.897068 -1.476215 -0.102491 2 13 0 -3.843904 -2.780159 0.226073 3 17 0 0.233048 -1.104421 1.620923 4 17 0 -4.964798 -3.151682 -1.504837 5 35 0 -0.115125 -0.978432 -2.179128 6 35 0 -4.657265 -3.282047 2.289928 7 17 0 -1.718205 -3.619843 -0.037773 8 17 0 -3.018909 -0.637501 0.177955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239146 0.000000 3 Cl 2.094170 4.623337 0.000000 4 Cl 4.617379 2.095347 6.401504 0.000000 5 Br 2.274125 4.789050 3.818047 5.356959 0.000000 6 Br 4.808719 2.274411 5.394885 3.809437 6.775702 7 Cl 2.296431 2.300713 3.589709 3.593302 3.759298 8 Cl 2.298760 2.296501 3.588231 3.597135 3.755534 6 7 8 6 Br 0.000000 7 Cl 3.764355 0.000000 8 Cl 3.760089 3.260788 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 1.504966 0.611982 0.004192 2 13 0 -1.497371 -0.603749 -0.001887 3 17 0 1.744647 2.692391 0.003362 4 17 0 -1.726092 -2.686570 0.002869 5 35 0 3.287658 -0.799966 -0.003411 6 35 0 -3.300735 0.782188 -0.002246 7 17 0 0.001255 0.010336 1.632219 8 17 0 0.001305 0.014151 -1.628566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6242057 0.2264402 0.1893047 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.2263281333 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.55D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000221 0.000138 0.001178 Ang= -0.14 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) = -2352.41628592 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000154384 0.000184491 0.000417860 2 13 -0.000367077 -0.000427786 -0.000556676 3 17 0.000196970 0.000047385 -0.000170431 4 17 0.000218518 0.000151657 0.000314448 5 35 0.000114871 -0.000020717 -0.000016401 6 35 0.000151713 0.000044265 0.000075571 7 17 -0.000449445 0.000338365 0.000034944 8 17 -0.000019934 -0.000317660 -0.000099315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556676 RMS 0.000256035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517488 RMS 0.000234352 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -3.06D-05 DEPred=-1.71D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.4270D+00 7.2301D-02 Trust test= 1.79D+00 RLast= 2.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02640 0.04661 0.05531 0.08110 0.10713 Eigenvalues --- 0.12344 0.13614 0.15185 0.15531 0.16055 Eigenvalues --- 0.17914 0.18047 0.18482 0.20076 0.21555 Eigenvalues --- 0.22882 0.27948 0.47190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.05506072D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06194 -1.60185 0.63703 -0.09712 Iteration 1 RMS(Cart)= 0.00441345 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95741 -0.00003 -0.00103 0.00064 -0.00039 3.95702 R2 4.29747 0.00005 -0.00021 0.00133 0.00112 4.29860 R3 4.33963 0.00009 0.00057 0.00130 0.00188 4.34150 R4 4.34403 0.00009 -0.00124 -0.00040 -0.00164 4.34239 R5 3.95963 -0.00041 -0.00392 0.00071 -0.00321 3.95642 R6 4.29801 0.00001 -0.00214 0.00301 0.00088 4.29889 R7 4.34772 -0.00031 -0.00495 -0.00073 -0.00568 4.34204 R8 4.33976 -0.00003 0.00016 0.00165 0.00181 4.34157 A1 2.12595 -0.00034 -0.00521 -0.00036 -0.00558 2.12037 A2 1.91293 0.00026 0.00390 0.00007 0.00399 1.91692 A3 1.91022 0.00040 0.00449 0.00117 0.00568 1.91589 A4 1.93158 -0.00002 -0.00063 -0.00081 -0.00144 1.93015 A5 1.92722 0.00019 0.00109 0.00052 0.00160 1.92882 A6 1.57789 -0.00052 -0.00272 -0.00063 -0.00335 1.57454 A7 2.11667 0.00021 0.00058 0.00121 0.00179 2.11846 A8 1.91219 0.00018 0.00219 0.00083 0.00302 1.91522 A9 1.91803 -0.00002 0.00006 -0.00053 -0.00047 1.91756 A10 1.93257 -0.00009 -0.00076 -0.00045 -0.00121 1.93136 A11 1.93196 -0.00005 -0.00093 -0.00095 -0.00189 1.93008 A12 1.57700 -0.00040 -0.00176 -0.00063 -0.00239 1.57460 A13 1.56372 0.00049 0.00262 0.00071 0.00333 1.56705 A14 1.56453 0.00042 0.00187 0.00056 0.00242 1.56696 D1 1.94211 0.00023 0.00345 0.00059 0.00403 1.94614 D2 -1.94848 -0.00003 -0.00087 -0.00061 -0.00147 -1.94996 D3 0.00737 -0.00004 -0.00091 -0.00043 -0.00134 0.00603 D4 -1.94464 -0.00010 -0.00290 0.00043 -0.00245 -1.94709 D5 1.95248 -0.00016 -0.00069 -0.00061 -0.00130 1.95118 D6 -0.00739 0.00004 0.00091 0.00044 0.00135 -0.00603 D7 1.93527 -0.00012 0.00063 -0.00025 0.00036 1.93564 D8 -1.96817 0.00026 0.00276 0.00180 0.00456 -1.96361 D9 -0.00738 0.00004 0.00091 0.00044 0.00135 -0.00604 D10 -1.92988 -0.00007 -0.00259 -0.00100 -0.00358 -1.93346 D11 1.96872 -0.00031 -0.00260 -0.00134 -0.00393 1.96479 D12 0.00737 -0.00004 -0.00091 -0.00043 -0.00134 0.00603 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.012057 0.001800 NO RMS Displacement 0.004410 0.001200 NO Predicted change in Energy=-6.596523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.897261 -1.474250 -0.099775 2 13 0 -3.846774 -2.783347 0.223812 3 17 0 0.239428 -1.101083 1.618762 4 17 0 -4.969260 -3.151661 -1.504692 5 35 0 -0.110022 -0.979091 -2.175690 6 35 0 -4.655780 -3.283091 2.290409 7 17 0 -1.722021 -3.617653 -0.038505 8 17 0 -3.020538 -0.640125 0.176329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243157 0.000000 3 Cl 2.093964 4.633891 0.000000 4 Cl 4.622627 2.093647 6.410248 0.000000 5 Br 2.274720 4.793356 3.812462 5.364932 0.000000 6 Br 4.807426 2.274875 5.401419 3.810293 6.776309 7 Cl 2.297425 2.297706 3.595406 3.593246 3.758738 8 Cl 2.297891 2.297460 3.594507 3.595993 3.757392 6 7 8 6 Br 0.000000 7 Cl 3.760680 0.000000 8 Cl 3.758805 3.255453 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 1.505080 0.610983 0.001540 2 13 0 -1.501358 -0.605320 -0.000240 3 17 0 1.756761 2.689767 0.002176 4 17 0 -1.735207 -2.685866 0.001009 5 35 0 3.287974 -0.801685 -0.001584 6 35 0 -3.299059 0.788713 -0.001008 7 17 0 -0.000863 0.007714 1.628304 8 17 0 -0.000714 0.010762 -1.627147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6243631 0.2262773 0.1891189 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.1042270375 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.59D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000003 0.000851 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629694 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000159828 0.000137722 0.000081042 2 13 -0.000203733 -0.000094274 0.000046533 3 17 0.000002922 -0.000023220 -0.000035570 4 17 -0.000054278 0.000018483 -0.000085367 5 35 -0.000009822 -0.000036211 0.000027202 6 35 0.000107472 0.000032495 -0.000031076 7 17 0.000023671 -0.000012883 0.000021026 8 17 -0.000026060 -0.000022113 -0.000023789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203733 RMS 0.000074903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147546 RMS 0.000067436 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.10D-05 DEPred=-6.60D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 1.4270D+00 4.9507D-02 Trust test= 1.67D+00 RLast= 1.65D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02572 0.04681 0.05272 0.07993 0.10755 Eigenvalues --- 0.11506 0.12531 0.14442 0.15161 0.15556 Eigenvalues --- 0.17091 0.17906 0.18228 0.18534 0.22669 Eigenvalues --- 0.22908 0.27666 0.47201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.70504346D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25607 -0.19396 -0.26417 0.29895 -0.09689 Iteration 1 RMS(Cart)= 0.00140673 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95702 -0.00003 -0.00020 -0.00014 -0.00034 3.95667 R2 4.29860 -0.00003 -0.00032 0.00027 -0.00006 4.29854 R3 4.34150 0.00006 0.00047 0.00037 0.00084 4.34235 R4 4.34239 0.00006 0.00015 0.00034 0.00049 4.34287 R5 3.95642 0.00009 -0.00051 0.00053 0.00002 3.95644 R6 4.29889 -0.00007 -0.00012 -0.00068 -0.00079 4.29810 R7 4.34204 0.00007 -0.00044 0.00043 0.00000 4.34203 R8 4.34157 0.00004 0.00061 0.00028 0.00089 4.34246 A1 2.12037 0.00000 -0.00016 -0.00032 -0.00049 2.11988 A2 1.91692 0.00000 0.00007 0.00040 0.00047 1.91739 A3 1.91589 0.00007 0.00101 0.00027 0.00129 1.91719 A4 1.93015 -0.00004 -0.00057 -0.00020 -0.00077 1.92937 A5 1.92882 0.00004 0.00057 -0.00019 0.00038 1.92919 A6 1.57454 -0.00010 -0.00117 0.00020 -0.00097 1.57357 A7 2.11846 0.00010 0.00108 0.00062 0.00169 2.12015 A8 1.91522 0.00008 0.00063 0.00027 0.00090 1.91612 A9 1.91756 -0.00001 -0.00029 -0.00005 -0.00034 1.91722 A10 1.93136 -0.00009 -0.00032 -0.00078 -0.00111 1.93025 A11 1.93008 -0.00005 -0.00062 -0.00040 -0.00102 1.92905 A12 1.57460 -0.00010 -0.00106 0.00019 -0.00087 1.57374 A13 1.56705 0.00010 0.00120 -0.00021 0.00098 1.56803 A14 1.56696 0.00011 0.00103 -0.00017 0.00086 1.56781 D1 1.94614 0.00004 0.00049 0.00018 0.00066 1.94680 D2 -1.94996 0.00000 -0.00023 -0.00009 -0.00031 -1.95027 D3 0.00603 0.00000 -0.00017 -0.00025 -0.00042 0.00562 D4 -1.94709 0.00002 0.00039 -0.00030 0.00010 -1.94698 D5 1.95118 -0.00008 -0.00083 0.00008 -0.00075 1.95043 D6 -0.00603 0.00000 0.00018 0.00025 0.00042 -0.00562 D7 1.93564 -0.00004 -0.00045 0.00031 -0.00015 1.93549 D8 -1.96361 0.00010 0.00134 0.00072 0.00205 -1.96155 D9 -0.00604 0.00000 0.00018 0.00025 0.00042 -0.00562 D10 -1.93346 -0.00005 -0.00040 -0.00060 -0.00100 -1.93446 D11 1.96479 -0.00015 -0.00106 -0.00107 -0.00213 1.96266 D12 0.00603 0.00000 -0.00017 -0.00025 -0.00042 0.00562 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.004147 0.001800 NO RMS Displacement 0.001407 0.001200 NO Predicted change in Energy=-7.349293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.897063 -1.473440 -0.099020 2 13 0 -3.848057 -2.784303 0.223081 3 17 0 0.240226 -1.100705 1.618993 4 17 0 -4.971010 -3.151522 -1.505364 5 35 0 -0.108741 -0.979677 -2.174824 6 35 0 -4.653585 -3.282865 2.290858 7 17 0 -1.722630 -3.617038 -0.038750 8 17 0 -3.021366 -0.640751 0.175675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245070 0.000000 3 Cl 2.093782 4.636500 0.000000 4 Cl 4.625020 2.093655 6.412833 0.000000 5 Br 2.274690 4.794696 3.811754 5.367191 0.000000 6 Br 4.805934 2.274454 5.400242 3.811733 6.775146 7 Cl 2.297871 2.297704 3.596227 3.594388 3.758074 8 Cl 2.298150 2.297930 3.596207 3.595966 3.758070 6 7 8 6 Br 0.000000 7 Cl 3.758889 0.000000 8 Cl 3.757514 3.254378 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 1.505153 0.611046 0.000454 2 13 0 -1.502854 -0.606482 0.000171 3 17 0 1.758075 2.689496 0.001425 4 17 0 -1.737370 -2.686961 0.000560 5 35 0 3.287861 -0.801811 -0.000865 6 35 0 -3.297414 0.790907 -0.000466 7 17 0 -0.001141 0.007248 1.627327 8 17 0 -0.001655 0.009175 -1.627051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6240874 0.2263263 0.1891105 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.0154587886 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 -0.000018 0.000180 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629797 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000025454 0.000050833 0.000018635 2 13 -0.000033452 0.000021760 -0.000022039 3 17 -0.000009260 -0.000010035 0.000015515 4 17 -0.000049445 -0.000002776 -0.000043745 5 35 -0.000014025 -0.000011735 0.000011693 6 35 0.000012214 -0.000014801 0.000042393 7 17 0.000053769 -0.000050165 0.000003326 8 17 0.000014745 0.000016920 -0.000025777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053769 RMS 0.000028631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062613 RMS 0.000026866 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 5 6 7 8 9 10 11 12 13 14 DE= -1.03D-06 DEPred=-7.35D-07 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-03 DXNew= 1.4270D+00 1.5423D-02 Trust test= 1.40D+00 RLast= 5.14D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02393 0.04210 0.05404 0.06550 0.10146 Eigenvalues --- 0.11586 0.12656 0.14461 0.15151 0.15552 Eigenvalues --- 0.17758 0.17887 0.18505 0.18867 0.22540 Eigenvalues --- 0.23025 0.27071 0.47192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.25014424D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29971 -0.21994 -0.21807 0.19904 -0.06074 Iteration 1 RMS(Cart)= 0.00076344 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95667 0.00000 0.00001 -0.00001 0.00000 3.95667 R2 4.29854 -0.00002 0.00006 -0.00019 -0.00014 4.29840 R3 4.34235 0.00003 0.00045 -0.00001 0.00044 4.34279 R4 4.34287 -0.00001 0.00003 -0.00004 0.00000 4.34287 R5 3.95644 0.00006 0.00034 -0.00006 0.00028 3.95671 R6 4.29810 0.00004 0.00009 0.00018 0.00027 4.29837 R7 4.34203 0.00006 0.00010 0.00018 0.00028 4.34231 R8 4.34246 0.00002 0.00059 -0.00008 0.00051 4.34297 A1 2.11988 0.00003 0.00018 0.00000 0.00019 2.12006 A2 1.91739 -0.00002 -0.00018 0.00010 -0.00009 1.91730 A3 1.91719 0.00000 0.00022 0.00003 0.00025 1.91744 A4 1.92937 -0.00002 -0.00029 -0.00005 -0.00035 1.92902 A5 1.92919 -0.00001 0.00014 -0.00013 0.00000 1.92920 A6 1.57357 0.00001 -0.00015 0.00007 -0.00009 1.57348 A7 2.12015 0.00001 0.00054 -0.00004 0.00050 2.12065 A8 1.91612 0.00004 0.00024 0.00021 0.00045 1.91657 A9 1.91722 0.00000 -0.00019 0.00010 -0.00009 1.91713 A10 1.93025 -0.00005 -0.00025 -0.00032 -0.00057 1.92969 A11 1.92905 0.00000 -0.00036 0.00003 -0.00033 1.92873 A12 1.57374 -0.00001 -0.00020 0.00004 -0.00017 1.57357 A13 1.56803 -0.00001 0.00019 -0.00008 0.00010 1.56814 A14 1.56781 0.00001 0.00017 -0.00002 0.00015 1.56797 D1 1.94680 -0.00001 0.00002 -0.00020 -0.00018 1.94662 D2 -1.95027 0.00000 -0.00017 -0.00015 -0.00032 -1.95058 D3 0.00562 0.00000 -0.00013 -0.00027 -0.00040 0.00522 D4 -1.94698 0.00002 0.00036 0.00013 0.00049 -1.94649 D5 1.95043 -0.00002 -0.00023 0.00022 -0.00001 1.95042 D6 -0.00562 0.00000 0.00013 0.00027 0.00040 -0.00521 D7 1.93549 0.00001 -0.00012 0.00042 0.00030 1.93579 D8 -1.96155 0.00002 0.00064 0.00027 0.00091 -1.96065 D9 -0.00562 0.00000 0.00013 0.00027 0.00040 -0.00522 D10 -1.93446 -0.00005 -0.00028 -0.00053 -0.00081 -1.93527 D11 1.96266 -0.00006 -0.00053 -0.00060 -0.00113 1.96153 D12 0.00562 0.00000 -0.00013 -0.00027 -0.00040 0.00522 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002571 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-1.202103D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.897027 -1.473141 -0.098842 2 13 0 -3.848336 -2.784519 0.222686 3 17 0 0.239770 -1.100859 1.619593 4 17 0 -4.972079 -3.151556 -1.505460 5 35 0 -0.108133 -0.979830 -2.174457 6 35 0 -4.652225 -3.282688 2.291354 7 17 0 -1.722646 -3.616986 -0.039166 8 17 0 -3.021551 -0.640722 0.174942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245507 0.000000 3 Cl 2.093781 4.636666 0.000000 4 Cl 4.626197 2.093801 6.413633 0.000000 5 Br 2.274617 4.795030 3.811889 5.368605 0.000000 6 Br 4.805103 2.274599 5.398450 3.812519 6.774614 7 Cl 2.298104 2.297852 3.596311 3.595199 3.757754 8 Cl 2.298148 2.298199 3.596520 3.596192 3.758014 6 7 8 6 Br 0.000000 7 Cl 3.758392 0.000000 8 Cl 3.757430 3.254404 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 1.505090 0.611051 0.000038 2 13 0 -1.503114 -0.607154 0.000266 3 17 0 1.757277 2.689590 0.000994 4 17 0 -1.738357 -2.687698 0.000358 5 35 0 3.287977 -0.801464 -0.000519 6 35 0 -3.296611 0.791835 -0.000266 7 17 0 -0.001067 0.006853 1.627218 8 17 0 -0.001588 0.008100 -1.627185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238936 0.2263584 0.1891155 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9675865389 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 0.000000 0.000024 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629816 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000005874 0.000008203 0.000028798 2 13 -0.000008092 0.000032970 -0.000015514 3 17 -0.000014160 -0.000004148 0.000010480 4 17 -0.000015550 0.000000573 0.000010695 5 35 -0.000002957 0.000001609 -0.000003155 6 35 0.000004968 -0.000011140 -0.000000483 7 17 0.000029526 -0.000026500 -0.000005001 8 17 0.000012139 -0.000001567 -0.000025819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032970 RMS 0.000015267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039055 RMS 0.000015704 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 5 6 7 8 9 10 11 12 13 14 15 DE= -1.92D-07 DEPred=-1.20D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 2.40D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01637 0.03458 0.05584 0.07653 0.10517 Eigenvalues --- 0.11631 0.12792 0.14363 0.15151 0.15540 Eigenvalues --- 0.16336 0.17813 0.18025 0.18574 0.21413 Eigenvalues --- 0.23439 0.27337 0.47190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.13233194D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73286 -0.72374 -0.05157 0.06731 -0.02486 Iteration 1 RMS(Cart)= 0.00094381 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95667 0.00000 0.00000 -0.00003 -0.00003 3.95664 R2 4.29840 0.00000 -0.00012 0.00011 -0.00001 4.29840 R3 4.34279 0.00000 0.00034 -0.00009 0.00025 4.34304 R4 4.34287 -0.00002 -0.00011 -0.00001 -0.00012 4.34275 R5 3.95671 0.00000 0.00024 -0.00012 0.00012 3.95683 R6 4.29837 0.00000 0.00012 -0.00006 0.00006 4.29843 R7 4.34231 0.00003 0.00014 0.00016 0.00030 4.34261 R8 4.34297 0.00000 0.00041 -0.00017 0.00024 4.34321 A1 2.12006 0.00002 0.00014 0.00008 0.00022 2.12028 A2 1.91730 -0.00001 -0.00009 0.00003 -0.00007 1.91724 A3 1.91744 -0.00001 0.00011 -0.00003 0.00008 1.91752 A4 1.92902 -0.00001 -0.00021 0.00000 -0.00022 1.92881 A5 1.92920 -0.00001 -0.00002 -0.00010 -0.00012 1.92907 A6 1.57348 0.00002 0.00005 0.00001 0.00006 1.57354 A7 2.12065 -0.00002 0.00024 -0.00010 0.00013 2.12079 A8 1.91657 0.00003 0.00030 0.00017 0.00047 1.91704 A9 1.91713 0.00000 -0.00006 0.00009 0.00003 1.91716 A10 1.92969 -0.00003 -0.00034 -0.00020 -0.00054 1.92914 A11 1.92873 0.00001 -0.00019 0.00009 -0.00010 1.92863 A12 1.57357 0.00001 -0.00002 -0.00001 -0.00004 1.57353 A13 1.56814 -0.00002 -0.00003 -0.00002 -0.00006 1.56808 A14 1.56797 -0.00001 0.00001 0.00003 0.00004 1.56801 D1 1.94662 -0.00002 -0.00016 -0.00035 -0.00052 1.94610 D2 -1.95058 0.00000 -0.00026 -0.00022 -0.00047 -1.95105 D3 0.00522 -0.00001 -0.00029 -0.00032 -0.00062 0.00460 D4 -1.94649 0.00001 0.00036 0.00030 0.00065 -1.94584 D5 1.95042 0.00001 0.00008 0.00031 0.00039 1.95081 D6 -0.00521 0.00001 0.00029 0.00032 0.00062 -0.00460 D7 1.93579 0.00002 0.00027 0.00043 0.00070 1.93649 D8 -1.96065 0.00000 0.00056 0.00026 0.00082 -1.95982 D9 -0.00522 0.00001 0.00029 0.00032 0.00062 -0.00460 D10 -1.93527 -0.00004 -0.00060 -0.00051 -0.00111 -1.93638 D11 1.96153 -0.00003 -0.00070 -0.00053 -0.00123 1.96030 D12 0.00522 -0.00001 -0.00029 -0.00032 -0.00062 0.00460 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002925 0.001800 NO RMS Displacement 0.000944 0.001200 YES Predicted change in Energy=-7.589936D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.897016 -1.473028 -0.098720 2 13 0 -3.848446 -2.784533 0.222313 3 17 0 0.238871 -1.101115 1.620375 4 17 0 -4.973385 -3.151727 -1.505097 5 35 0 -0.107311 -0.979767 -2.174034 6 35 0 -4.650677 -3.282467 2.291716 7 17 0 -1.722633 -3.617036 -0.039801 8 17 0 -3.021631 -0.640627 0.173897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245620 0.000000 3 Cl 2.093764 4.636231 0.000000 4 Cl 4.627388 2.093864 6.414141 0.000000 5 Br 2.274614 4.795388 3.812100 5.370621 0.000000 6 Br 4.803981 2.274630 5.395988 3.812745 6.774034 7 Cl 2.298236 2.298009 3.596324 3.595969 3.757579 8 Cl 2.298086 2.298326 3.596557 3.596386 3.757799 6 7 8 6 Br 0.000000 7 Cl 3.757839 0.000000 8 Cl 3.757429 3.254547 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 1.504921 0.610942 -0.000179 2 13 0 -1.503226 -0.607703 0.000223 3 17 0 1.755982 2.689599 0.000481 4 17 0 -1.739875 -2.688151 0.000161 5 35 0 3.288265 -0.800991 -0.000188 6 35 0 -3.295618 0.792752 -0.000106 7 17 0 -0.000993 0.006270 1.627237 8 17 0 -0.001273 0.006768 -1.627309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237620 0.2263917 0.1891290 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9423875567 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000007 0.000024 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629828 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000014538 -0.000017655 0.000018915 2 13 0.000012355 0.000029442 -0.000011807 3 17 -0.000010619 0.000000181 0.000009921 4 17 0.000008419 0.000003918 0.000032704 5 35 0.000004025 0.000006619 -0.000002645 6 35 -0.000005633 -0.000008218 -0.000009228 7 17 0.000004684 0.000001036 -0.000014315 8 17 0.000001307 -0.000015323 -0.000023544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032704 RMS 0.000013960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033935 RMS 0.000013033 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 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.20D-07 DEPred=-7.59D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 2.72D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00876 0.03155 0.05528 0.08377 0.10548 Eigenvalues --- 0.11841 0.12885 0.13373 0.14537 0.15194 Eigenvalues --- 0.15589 0.17861 0.18028 0.18538 0.22278 Eigenvalues --- 0.25124 0.29214 0.47190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.20081369D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.89913 -2.59511 0.56757 0.15882 -0.03042 Iteration 1 RMS(Cart)= 0.00156198 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95664 0.00000 -0.00003 0.00003 0.00000 3.95663 R2 4.29840 0.00001 0.00013 -0.00009 0.00003 4.29843 R3 4.34304 -0.00001 0.00012 -0.00010 0.00002 4.34305 R4 4.34275 -0.00001 -0.00033 0.00008 -0.00025 4.34250 R5 3.95683 -0.00003 -0.00007 -0.00004 -0.00010 3.95673 R6 4.29843 0.00000 0.00005 0.00004 0.00009 4.29852 R7 4.34261 0.00000 0.00019 0.00007 0.00026 4.34287 R8 4.34321 -0.00002 0.00004 -0.00014 -0.00009 4.34311 A1 2.12028 0.00001 0.00017 0.00007 0.00024 2.12052 A2 1.91724 0.00000 0.00000 -0.00003 -0.00003 1.91720 A3 1.91752 -0.00001 -0.00001 -0.00004 -0.00005 1.91747 A4 1.92881 0.00000 -0.00011 0.00003 -0.00008 1.92873 A5 1.92907 -0.00001 -0.00024 -0.00001 -0.00025 1.92882 A6 1.57354 0.00001 0.00019 -0.00005 0.00014 1.57368 A7 2.12079 -0.00002 -0.00025 -0.00002 -0.00027 2.12052 A8 1.91704 0.00001 0.00055 -0.00001 0.00054 1.91758 A9 1.91716 0.00000 0.00015 -0.00003 0.00012 1.91729 A10 1.92914 0.00000 -0.00053 0.00003 -0.00051 1.92863 A11 1.92863 0.00002 0.00011 0.00007 0.00018 1.92880 A12 1.57353 0.00001 0.00009 -0.00004 0.00004 1.57358 A13 1.56808 -0.00001 -0.00020 0.00005 -0.00016 1.56792 A14 1.56801 -0.00001 -0.00007 0.00005 -0.00001 1.56799 D1 1.94610 -0.00002 -0.00082 -0.00039 -0.00121 1.94489 D2 -1.95105 0.00000 -0.00068 -0.00029 -0.00097 -1.95203 D3 0.00460 -0.00001 -0.00088 -0.00032 -0.00120 0.00340 D4 -1.94584 0.00001 0.00081 0.00038 0.00119 -1.94465 D5 1.95081 0.00002 0.00080 0.00033 0.00113 1.95194 D6 -0.00460 0.00001 0.00088 0.00032 0.00120 -0.00340 D7 1.93649 0.00002 0.00115 0.00028 0.00143 1.93792 D8 -1.95982 -0.00001 0.00081 0.00026 0.00107 -1.95875 D9 -0.00460 0.00001 0.00088 0.00032 0.00120 -0.00340 D10 -1.93638 -0.00002 -0.00152 -0.00029 -0.00181 -1.93819 D11 1.96030 -0.00001 -0.00140 -0.00030 -0.00170 1.95859 D12 0.00460 -0.00001 -0.00088 -0.00032 -0.00120 0.00340 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003986 0.001800 NO RMS Displacement 0.001562 0.001200 NO Predicted change in Energy=-3.867729D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.897000 -1.473078 -0.098702 2 13 0 -3.848407 -2.784363 0.221910 3 17 0 0.237193 -1.101619 1.621606 4 17 0 -4.975369 -3.152186 -1.503982 5 35 0 -0.105771 -0.979314 -2.173334 6 35 0 -4.648568 -3.282103 2.292213 7 17 0 -1.722654 -3.617117 -0.041095 8 17 0 -3.021651 -0.640520 0.172035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245469 0.000000 3 Cl 2.093761 4.634966 0.000000 4 Cl 4.628965 2.093810 6.414431 0.000000 5 Br 2.274631 4.796116 3.812369 5.374234 0.000000 6 Br 4.802428 2.274678 5.392113 3.812450 6.773548 7 Cl 2.298245 2.298147 3.596290 3.596715 3.757494 8 Cl 2.297954 2.298277 3.596378 3.596458 3.757379 6 7 8 6 Br 0.000000 7 Cl 3.757331 0.000000 8 Cl 3.757656 3.254681 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 1.504645 0.610581 -0.000217 2 13 0 -1.503255 -0.608274 0.000057 3 17 0 1.753699 2.689476 -0.000189 4 17 0 -1.742550 -2.688365 -0.000045 5 35 0 3.289024 -0.800070 0.000165 6 35 0 -3.294279 0.794007 0.000031 7 17 0 -0.000801 0.005029 1.627316 8 17 0 -0.000594 0.004576 -1.627365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237019 0.2264183 0.1891441 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9395717496 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000013 0.000026 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629842 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000527 -0.000026757 0.000005857 2 13 0.000019943 0.000005926 0.000022948 3 17 -0.000005261 0.000001216 0.000005084 4 17 0.000017241 0.000004046 0.000013384 5 35 0.000011474 0.000006319 0.000001830 6 35 -0.000006913 0.000001735 -0.000013046 7 17 -0.000017076 0.000021086 -0.000022474 8 17 -0.000019934 -0.000013570 -0.000013583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026757 RMS 0.000013936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022773 RMS 0.000011039 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 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.35D-07 DEPred=-3.87D-08 R= 3.50D+00 Trust test= 3.50D+00 RLast= 4.61D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00461 0.03060 0.05282 0.06857 0.10740 Eigenvalues --- 0.11987 0.12995 0.14185 0.15058 0.15514 Eigenvalues --- 0.17178 0.18027 0.18288 0.18602 0.22607 Eigenvalues --- 0.24978 0.29233 0.47147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.31776445D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.08244 -1.88397 0.91394 -0.06533 -0.04708 Iteration 1 RMS(Cart)= 0.00140802 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95663 0.00000 0.00001 -0.00001 0.00000 3.95663 R2 4.29843 0.00001 0.00002 0.00003 0.00005 4.29848 R3 4.34305 -0.00001 -0.00009 0.00001 -0.00008 4.34297 R4 4.34250 0.00001 -0.00015 0.00007 -0.00008 4.34242 R5 3.95673 -0.00002 -0.00017 0.00006 -0.00011 3.95661 R6 4.29852 -0.00001 0.00004 -0.00005 -0.00001 4.29851 R7 4.34287 -0.00002 0.00008 -0.00001 0.00007 4.34294 R8 4.34311 -0.00002 -0.00019 0.00001 -0.00018 4.34293 A1 2.12052 -0.00001 0.00009 0.00000 0.00008 2.12060 A2 1.91720 0.00001 0.00003 -0.00003 0.00000 1.91721 A3 1.91747 0.00000 -0.00003 -0.00003 -0.00006 1.91741 A4 1.92873 0.00001 0.00001 0.00003 0.00004 1.92876 A5 1.92882 0.00000 -0.00015 0.00002 -0.00013 1.92869 A6 1.57368 0.00000 0.00005 0.00001 0.00005 1.57373 A7 2.12052 0.00000 -0.00027 0.00005 -0.00022 2.12030 A8 1.91758 -0.00002 0.00030 -0.00008 0.00022 1.91779 A9 1.91729 -0.00001 0.00008 -0.00007 0.00002 1.91730 A10 1.92863 0.00002 -0.00023 0.00006 -0.00017 1.92847 A11 1.92880 0.00001 0.00019 0.00000 0.00019 1.92899 A12 1.57358 0.00000 0.00002 0.00002 0.00004 1.57362 A13 1.56792 0.00000 -0.00007 -0.00001 -0.00007 1.56785 A14 1.56799 0.00000 0.00001 -0.00002 -0.00002 1.56798 D1 1.94489 -0.00002 -0.00088 -0.00037 -0.00125 1.94365 D2 -1.95203 -0.00001 -0.00073 -0.00037 -0.00109 -1.95312 D3 0.00340 -0.00001 -0.00087 -0.00034 -0.00121 0.00219 D4 -1.94465 0.00001 0.00082 0.00037 0.00119 -1.94346 D5 1.95194 0.00002 0.00088 0.00037 0.00125 1.95319 D6 -0.00340 0.00001 0.00087 0.00034 0.00121 -0.00219 D7 1.93792 0.00000 0.00101 0.00026 0.00127 1.93919 D8 -1.95875 0.00000 0.00070 0.00032 0.00101 -1.95773 D9 -0.00340 0.00001 0.00087 0.00033 0.00121 -0.00219 D10 -1.93819 0.00000 -0.00121 -0.00025 -0.00146 -1.93965 D11 1.95859 0.00001 -0.00108 -0.00026 -0.00134 1.95726 D12 0.00340 -0.00001 -0.00087 -0.00034 -0.00121 0.00219 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003206 0.001800 NO RMS Displacement 0.001408 0.001200 NO Predicted change in Energy=-3.738372D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.897002 -1.473163 -0.098790 2 13 0 -3.848369 -2.784260 0.221735 3 17 0 0.235684 -1.102177 1.622610 4 17 0 -4.976940 -3.152702 -1.502899 5 35 0 -0.104190 -0.978713 -2.172682 6 35 0 -4.646871 -3.281647 2.292759 7 17 0 -1.722773 -3.617144 -0.042454 8 17 0 -3.021765 -0.640495 0.170371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245346 0.000000 3 Cl 2.093759 4.633717 0.000000 4 Cl 4.630148 2.093749 6.414429 0.000000 5 Br 2.274656 4.797094 3.812478 5.377596 0.000000 6 Br 4.801212 2.274675 5.388741 3.812164 6.773450 7 Cl 2.298200 2.298184 3.596254 3.596973 3.757526 8 Cl 2.297912 2.298181 3.596265 3.596349 3.757197 6 7 8 6 Br 0.000000 7 Cl 3.757144 0.000000 8 Cl 3.757817 3.254707 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 1.504395 0.610167 -0.000173 2 13 0 -1.503380 -0.608671 -0.000029 3 17 0 1.751593 2.689281 -0.000544 4 17 0 -1.744817 -2.688453 -0.000129 5 35 0 3.289934 -0.799056 0.000322 6 35 0 -3.293256 0.795070 0.000080 7 17 0 -0.000584 0.003603 1.627354 8 17 0 -0.000128 0.002631 -1.627352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237122 0.2264231 0.1891489 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9473459868 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000007 0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629849 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000009852 -0.000022363 -0.000006170 2 13 0.000019059 -0.000006807 0.000037077 3 17 -0.000001703 0.000000939 0.000003428 4 17 0.000014144 0.000001011 -0.000008388 5 35 0.000012368 0.000003229 0.000007787 6 35 -0.000006545 0.000006095 -0.000007339 7 17 -0.000021408 0.000023436 -0.000022701 8 17 -0.000025767 -0.000005540 -0.000003694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037077 RMS 0.000014854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024243 RMS 0.000011530 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -7.75D-08 DEPred=-3.74D-08 R= 2.07D+00 Trust test= 2.07D+00 RLast= 4.29D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00282 0.03038 0.04817 0.06293 0.10697 Eigenvalues --- 0.12178 0.13121 0.14349 0.15074 0.15582 Eigenvalues --- 0.17734 0.18007 0.18494 0.20466 0.20570 Eigenvalues --- 0.24731 0.27109 0.47138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.26751622D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.37990 -5.46514 2.09660 0.33865 -0.35001 Iteration 1 RMS(Cart)= 0.00192191 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95663 0.00000 -0.00001 0.00002 0.00001 3.95664 R2 4.29848 0.00000 0.00005 -0.00007 -0.00002 4.29846 R3 4.34297 -0.00001 -0.00016 -0.00001 -0.00017 4.34280 R4 4.34242 0.00002 0.00025 0.00001 0.00026 4.34269 R5 3.95661 0.00000 -0.00008 0.00008 0.00000 3.95662 R6 4.29851 0.00000 -0.00011 0.00005 -0.00006 4.29845 R7 4.34294 -0.00002 -0.00021 0.00004 -0.00017 4.34277 R8 4.34293 -0.00001 -0.00024 0.00002 -0.00022 4.34271 A1 2.12060 -0.00001 -0.00015 0.00004 -0.00011 2.12049 A2 1.91721 0.00001 0.00004 -0.00006 -0.00002 1.91719 A3 1.91741 0.00000 -0.00001 -0.00009 -0.00009 1.91731 A4 1.92876 0.00001 0.00017 0.00002 0.00019 1.92896 A5 1.92869 0.00001 0.00009 0.00003 0.00011 1.92881 A6 1.57373 -0.00001 -0.00013 0.00006 -0.00008 1.57365 A7 2.12030 0.00001 0.00001 0.00000 0.00001 2.12031 A8 1.91779 -0.00002 -0.00021 -0.00011 -0.00032 1.91747 A9 1.91730 -0.00001 -0.00024 0.00004 -0.00020 1.91710 A10 1.92847 0.00002 0.00029 0.00004 0.00034 1.92881 A11 1.92899 0.00000 0.00015 -0.00001 0.00014 1.92912 A12 1.57362 0.00000 -0.00001 0.00005 0.00004 1.57366 A13 1.56785 0.00001 0.00012 -0.00005 0.00007 1.56792 A14 1.56798 0.00000 0.00003 -0.00005 -0.00002 1.56796 D1 1.94365 -0.00001 -0.00177 -0.00017 -0.00194 1.94171 D2 -1.95312 -0.00002 -0.00178 -0.00014 -0.00193 -1.95505 D3 0.00219 -0.00001 -0.00172 -0.00009 -0.00181 0.00039 D4 -1.94346 0.00001 0.00173 0.00014 0.00186 -1.94159 D5 1.95319 0.00001 0.00186 0.00014 0.00200 1.95519 D6 -0.00219 0.00001 0.00172 0.00009 0.00181 -0.00039 D7 1.93919 0.00000 0.00143 0.00014 0.00156 1.94075 D8 -1.95773 0.00001 0.00152 0.00008 0.00159 -1.95614 D9 -0.00219 0.00001 0.00172 0.00009 0.00181 -0.00039 D10 -1.93965 0.00002 -0.00145 0.00001 -0.00144 -1.94109 D11 1.95726 0.00001 -0.00138 -0.00002 -0.00140 1.95585 D12 0.00219 -0.00001 -0.00172 -0.00009 -0.00181 0.00039 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004644 0.001800 NO RMS Displacement 0.001922 0.001200 NO Predicted change in Energy=-7.998943D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.897060 -1.473259 -0.099128 2 13 0 -3.848384 -2.784290 0.221869 3 17 0 0.233710 -1.103206 1.623740 4 17 0 -4.978520 -3.153634 -1.501549 5 35 0 -0.101732 -0.977598 -2.171756 6 35 0 -4.644924 -3.280687 2.293853 7 17 0 -1.723140 -3.617074 -0.044679 8 17 0 -3.022177 -0.640552 0.168300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245329 0.000000 3 Cl 2.093765 4.631930 0.000000 4 Cl 4.631281 2.093751 6.413971 0.000000 5 Br 2.274646 4.799061 3.812360 5.382134 0.000000 6 Br 4.799963 2.274644 5.384379 3.812153 6.773956 7 Cl 2.298112 2.298095 3.596166 3.596491 3.757693 8 Cl 2.298052 2.298065 3.596269 3.596006 3.757454 6 7 8 6 Br 0.000000 7 Cl 3.757487 0.000000 8 Cl 3.757872 3.254619 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 1.504065 0.609463 -0.000057 2 13 0 -1.503804 -0.609094 0.000020 3 17 0 1.748579 2.688901 -0.000374 4 17 0 -1.747285 -2.688640 -0.000022 5 35 0 3.291567 -0.797254 0.000179 6 35 0 -3.292256 0.796410 0.000015 7 17 0 -0.000163 0.000981 1.627322 8 17 0 0.000088 0.000212 -1.627297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238002 0.2263970 0.1891373 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9630660082 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000006 -0.000034 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629860 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000000445 -0.000004516 -0.000003567 2 13 0.000000849 -0.000002899 0.000008200 3 17 -0.000001328 0.000000347 0.000003451 4 17 0.000002991 -0.000003779 -0.000011062 5 35 0.000006414 -0.000000013 0.000005939 6 35 -0.000002105 0.000003079 -0.000002143 7 17 -0.000003674 0.000004415 -0.000007428 8 17 -0.000002703 0.000003366 0.000006610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011062 RMS 0.000004630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010320 RMS 0.000004325 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.02D-07 DEPred=-8.00D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.13D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00257 0.03052 0.04199 0.06411 0.09166 Eigenvalues --- 0.12121 0.12933 0.13327 0.14571 0.15086 Eigenvalues --- 0.15671 0.17773 0.18000 0.18531 0.20096 Eigenvalues --- 0.22188 0.26771 0.47180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.45538 -1.14563 0.99616 -0.32298 0.01706 Iteration 1 RMS(Cart)= 0.00040795 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95664 0.00000 0.00001 0.00000 0.00000 3.95665 R2 4.29846 0.00000 -0.00003 0.00001 -0.00002 4.29844 R3 4.34280 0.00000 -0.00002 0.00000 -0.00002 4.34279 R4 4.34269 0.00000 0.00010 -0.00001 0.00009 4.34277 R5 3.95662 0.00001 0.00005 0.00000 0.00005 3.95666 R6 4.29845 0.00000 0.00000 -0.00002 -0.00002 4.29843 R7 4.34277 0.00000 -0.00005 0.00000 -0.00006 4.34271 R8 4.34271 0.00000 -0.00001 0.00001 0.00000 4.34272 A1 2.12049 0.00000 -0.00004 -0.00002 -0.00006 2.12043 A2 1.91719 0.00000 -0.00002 0.00001 0.00000 1.91719 A3 1.91731 0.00000 -0.00002 -0.00002 -0.00003 1.91728 A4 1.92896 0.00000 0.00004 0.00000 0.00004 1.92899 A5 1.92881 0.00001 0.00007 0.00002 0.00009 1.92890 A6 1.57365 0.00000 -0.00003 0.00001 -0.00002 1.57364 A7 2.12031 0.00001 0.00007 0.00000 0.00008 2.12039 A8 1.91747 -0.00001 -0.00014 -0.00003 -0.00017 1.91730 A9 1.91710 0.00000 -0.00006 0.00006 -0.00001 1.91710 A10 1.92881 0.00000 0.00012 0.00000 0.00012 1.92893 A11 1.92912 -0.00001 -0.00001 -0.00004 -0.00005 1.92908 A12 1.57366 0.00000 0.00000 0.00001 0.00001 1.57367 A13 1.56792 0.00000 0.00003 -0.00001 0.00002 1.56794 A14 1.56796 0.00000 0.00000 -0.00001 -0.00001 1.56794 D1 1.94171 0.00000 -0.00038 -0.00003 -0.00041 1.94130 D2 -1.95505 -0.00001 -0.00041 -0.00005 -0.00046 -1.95551 D3 0.00039 0.00000 -0.00035 -0.00002 -0.00036 0.00002 D4 -1.94159 0.00000 0.00038 0.00000 0.00038 -1.94122 D5 1.95519 0.00000 0.00039 0.00002 0.00041 1.95560 D6 -0.00039 0.00000 0.00035 0.00002 0.00036 -0.00002 D7 1.94075 0.00000 0.00026 0.00008 0.00034 1.94108 D8 -1.95614 0.00001 0.00034 0.00005 0.00039 -1.95575 D9 -0.00039 0.00000 0.00035 0.00002 0.00036 -0.00002 D10 -1.94109 0.00001 -0.00018 0.00000 -0.00018 -1.94127 D11 1.95585 0.00000 -0.00022 -0.00002 -0.00024 1.95561 D12 0.00039 0.00000 -0.00035 -0.00002 -0.00036 0.00002 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-4.462393D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0938 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2746 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2981 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2981 -DE/DX = 0.0 ! ! R5 R(2,4) 2.0938 -DE/DX = 0.0 ! ! R6 R(2,6) 2.2746 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2981 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2981 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.4954 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.847 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.854 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.521 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.5126 -DE/DX = 0.0 ! ! A6 A(7,1,8) 90.1637 -DE/DX = 0.0 ! ! A7 A(4,2,6) 121.485 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.8629 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.842 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.5126 -DE/DX = 0.0 ! ! A11 A(6,2,8) 110.5306 -DE/DX = 0.0 ! ! A12 A(7,2,8) 90.1638 -DE/DX = 0.0 ! ! A13 A(1,7,2) 89.8351 -DE/DX = 0.0 ! ! A14 A(1,8,2) 89.8373 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) 111.2516 -DE/DX = 0.0 ! ! D2 D(5,1,7,2) -112.0162 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0222 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -111.2452 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) 112.0239 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -0.0222 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) 111.1967 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -112.0787 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) -0.0222 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) -111.2162 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 112.0621 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0222 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.897060 -1.473259 -0.099128 2 13 0 -3.848384 -2.784290 0.221869 3 17 0 0.233710 -1.103206 1.623740 4 17 0 -4.978520 -3.153634 -1.501549 5 35 0 -0.101732 -0.977598 -2.171756 6 35 0 -4.644924 -3.280687 2.293853 7 17 0 -1.723140 -3.617074 -0.044679 8 17 0 -3.022177 -0.640552 0.168300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245329 0.000000 3 Cl 2.093765 4.631930 0.000000 4 Cl 4.631281 2.093751 6.413971 0.000000 5 Br 2.274646 4.799061 3.812360 5.382134 0.000000 6 Br 4.799963 2.274644 5.384379 3.812153 6.773956 7 Cl 2.298112 2.298095 3.596166 3.596491 3.757693 8 Cl 2.298052 2.298065 3.596269 3.596006 3.757454 6 7 8 6 Br 0.000000 7 Cl 3.757487 0.000000 8 Cl 3.757872 3.254619 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 1.504065 0.609463 -0.000057 2 13 0 -1.503804 -0.609094 0.000020 3 17 0 1.748579 2.688901 -0.000374 4 17 0 -1.747285 -2.688640 -0.000022 5 35 0 3.291567 -0.797254 0.000179 6 35 0 -3.292256 0.796410 0.000015 7 17 0 -0.000163 0.000981 1.627322 8 17 0 0.000088 0.000212 -1.627297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238002 0.2263970 0.1891373 ********************************************************************** 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 -- -101.59185-101.59183-101.53722-101.53721 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52758 -9.52752 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23061 -7.23060 -7.22594 -7.22593 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80529 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83728 -0.83554 -0.78030 Alpha occ. eigenvalues -- -0.77929 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42998 -0.41238 -0.40893 -0.40143 -0.38859 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03206 0.01408 0.01971 Alpha virt. eigenvalues -- 0.02806 0.03034 0.05056 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27902 0.32942 0.33017 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35194 0.37260 0.37422 0.37830 Alpha virt. eigenvalues -- 0.41234 0.43374 0.44135 0.47425 0.47873 Alpha virt. eigenvalues -- 0.49367 0.52525 0.53268 0.53313 0.53584 Alpha virt. eigenvalues -- 0.54345 0.55200 0.55377 0.58854 0.61793 Alpha virt. eigenvalues -- 0.61941 0.63474 0.63955 0.64570 0.64677 Alpha virt. eigenvalues -- 0.67044 0.68880 0.74315 0.79833 0.80540 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84683 0.84805 0.85500 Alpha virt. eigenvalues -- 0.85654 0.86736 0.89814 0.95097 0.95468 Alpha virt. eigenvalues -- 0.96895 0.97993 1.05160 1.06565 1.09200 Alpha virt. eigenvalues -- 1.14466 1.25526 1.25847 19.29788 19.41001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291015 -0.044000 0.419856 -0.004648 0.448356 -0.001673 2 Al -0.044000 11.291027 -0.004647 0.419855 -0.001664 0.448375 3 Cl 0.419856 -0.004647 16.823109 -0.000003 -0.017327 0.000001 4 Cl -0.004648 0.419855 -0.000003 16.823114 0.000001 -0.017336 5 Br 0.448356 -0.001664 -0.017327 0.000001 6.756420 -0.000003 6 Br -0.001673 0.448375 0.000001 -0.017336 -0.000003 6.756406 7 Cl 0.199167 0.199170 -0.018511 -0.018497 -0.018004 -0.018014 8 Cl 0.199185 0.199171 -0.018506 -0.018518 -0.018015 -0.017996 7 8 1 Al 0.199167 0.199185 2 Al 0.199170 0.199171 3 Cl -0.018511 -0.018506 4 Cl -0.018497 -0.018518 5 Br -0.018004 -0.018015 6 Br -0.018014 -0.017996 7 Cl 16.883744 -0.050040 8 Cl -0.050040 16.883694 Mulliken charges: 1 1 Al 0.492740 2 Al 0.492713 3 Cl -0.183972 4 Cl -0.183969 5 Br -0.149763 6 Br -0.149761 7 Cl -0.159014 8 Cl -0.158974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492740 2 Al 0.492713 3 Cl -0.183972 4 Cl -0.183969 5 Br -0.149763 6 Br -0.149761 7 Cl -0.159014 8 Cl -0.158974 Electronic spatial extent (au): = 2636.9077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0011 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9658 YY= -114.5735 ZZ= -102.9045 XY= -0.3445 XZ= -0.0002 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4845 YY= -3.0922 ZZ= 8.5767 XY= -0.3445 XZ= -0.0002 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0170 YYY= -0.0333 ZZZ= 0.0055 XYY= -0.0125 XXY= -0.0114 XXZ= 0.0018 XZZ= -0.0075 YZZ= -0.0084 YYZ= 0.0036 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.8754 YYYY= -1434.0724 ZZZZ= -521.3823 XXXY= -194.1766 XXXZ= 0.0134 YYYX= -216.2075 YYYZ= 0.0000 ZZZX= 0.0151 ZZZY= 0.0017 XXYY= -743.5372 XXZZ= -568.9699 YYZZ= -325.7581 XXYZ= 0.0024 YYXZ= 0.0105 ZZXY= -54.2146 N-N= 8.239630660082D+02 E-N=-7.231353842812D+03 KE= 2.329924606387D+03 1\1\GINC-CX1-6-1-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\20-Oct-2014\0 \\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br6 Dim er with trans Bromines Optimisation\\0,1\Al,-0.8970596469,-1.473258796 4,-0.0991282031\Al,-3.8483840582,-2.7842904304,0.2218692468\Cl,0.23370 95358,-1.103206484,1.6237397414\Cl,-4.9785196208,-3.1536343273,-1.5015 494843\Br,-0.1017321872,-0.9775975353,-2.171756265\Br,-4.6449238279,-3 .2806874681,2.293853343\Cl,-1.7231401141,-3.6170741912,-0.0446787158\C l,-3.0221768107,-0.6405516872,0.1682998671\\Version=ES64L-G09RevD.01\S tate=1-A\HF=-2352.4162986\RMSD=7.681e-09\RMSF=4.630e-06\Dipole=0.00027 87,0.0000968,0.0003288\Quadrupole=-2.2365216,4.6717631,-2.4352415,-3.7 806967,0.305686,0.7655557\PG=C01 [X(Al2Br2Cl4)]\\@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 9 minutes 0.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:22:54 2014.