Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80306/Gau-23348.inp" -scrdir="/home/scan-user-1/run/80306/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23349. 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 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5425091.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- AlCl2Br Isomer 2 Optimisation GEN no2 ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.00009 0.00038 -1.63831 Cl -0.00009 0.00067 1.6385 Br -3.43606 0.80702 -0.00019 Al -1.63133 -0.60244 0.00007 Al 1.63163 0.60258 -0.00005 Cl -1.79209 -2.76674 0.0003 Cl 1.79274 2.76686 0.00019 Br 3.43571 -0.80764 -0.00014 Add virtual bond connecting atoms Al4 and Cl1 Dist= 4.52D+00. Add virtual bond connecting atoms Al5 and Cl1 Dist= 4.52D+00. Add virtual bond connecting atoms Al4 and Cl2 Dist= 4.52D+00. Add virtual bond connecting atoms Al5 and Cl2 Dist= 4.52D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3893 estimate D2E/DX2 ! ! R2 R(1,5) 2.3894 estimate D2E/DX2 ! ! R3 R(2,4) 2.3894 estimate D2E/DX2 ! ! R4 R(2,5) 2.3895 estimate D2E/DX2 ! ! R5 R(3,4) 2.2899 estimate D2E/DX2 ! ! R6 R(4,6) 2.1703 estimate D2E/DX2 ! ! R7 R(5,7) 2.1703 estimate D2E/DX2 ! ! R8 R(5,8) 2.2899 estimate D2E/DX2 ! ! A1 A(4,1,5) 93.4211 estimate D2E/DX2 ! ! A2 A(4,2,5) 93.4152 estimate D2E/DX2 ! ! A3 A(1,4,2) 86.5841 estimate D2E/DX2 ! ! A4 A(1,4,3) 112.5015 estimate D2E/DX2 ! ! A5 A(1,4,6) 107.5931 estimate D2E/DX2 ! ! A6 A(2,4,3) 112.5057 estimate D2E/DX2 ! ! A7 A(2,4,6) 107.5904 estimate D2E/DX2 ! ! A8 A(3,4,6) 123.7414 estimate D2E/DX2 ! ! A9 A(1,5,2) 86.5796 estimate D2E/DX2 ! ! A10 A(1,5,7) 107.5843 estimate D2E/DX2 ! ! A11 A(1,5,8) 112.5068 estimate D2E/DX2 ! ! A12 A(2,5,7) 107.5673 estimate D2E/DX2 ! ! A13 A(2,5,8) 112.5134 estimate D2E/DX2 ! ! A14 A(7,5,8) 123.757 estimate D2E/DX2 ! ! D1 D(5,1,4,2) 0.0243 estimate D2E/DX2 ! ! D2 D(5,1,4,3) 112.9993 estimate D2E/DX2 ! ! D3 D(5,1,4,6) -107.3539 estimate D2E/DX2 ! ! D4 D(4,1,5,2) -0.0243 estimate D2E/DX2 ! ! D5 D(4,1,5,7) -107.3764 estimate D2E/DX2 ! ! D6 D(4,1,5,8) 112.9577 estimate D2E/DX2 ! ! D7 D(5,2,4,1) -0.0243 estimate D2E/DX2 ! ! D8 D(5,2,4,3) -112.9952 estimate D2E/DX2 ! ! D9 D(5,2,4,6) 107.3565 estimate D2E/DX2 ! ! D10 D(4,2,5,1) 0.0243 estimate D2E/DX2 ! ! D11 D(4,2,5,7) 107.3937 estimate D2E/DX2 ! ! D12 D(4,2,5,8) -112.9512 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 17 0 -0.000092 0.000382 -1.638311 2 17 0 -0.000087 0.000665 1.638496 3 35 0 -3.436055 0.807019 -0.000192 4 13 0 -1.631334 -0.602438 0.000069 5 13 0 1.631634 0.602583 -0.000051 6 17 0 -1.792088 -2.766739 0.000304 7 17 0 1.792742 2.766862 0.000186 8 35 0 3.435713 -0.807641 -0.000143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.276807 0.000000 3 Br 3.891007 3.891193 0.000000 4 Al 2.389274 2.389381 2.289888 0.000000 5 Al 2.389366 2.389488 5.071811 3.478367 0.000000 6 Cl 3.681476 3.681503 3.933748 2.170263 4.803562 7 Cl 3.681350 3.681052 5.584022 4.803798 2.170267 8 Br 3.891176 3.891429 7.058918 5.071200 2.289854 6 7 8 6 Cl 0.000000 7 Cl 6.593311 0.000000 8 Br 5.582828 3.934009 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 17 0 -0.000092 0.000382 -1.638311 2 17 0 -0.000087 0.000665 1.638496 3 35 0 -3.436055 0.807018 -0.000192 4 13 0 -1.631334 -0.602438 0.000069 5 13 0 1.631634 0.602583 -0.000051 6 17 0 -1.792087 -2.766739 0.000304 7 17 0 1.792741 2.766862 0.000186 8 35 0 3.435713 -0.807640 -0.000143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5983117 0.2088093 0.1749026 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 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 4 13 No pseudopotential on this center. 5 13 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 2 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 **** 3 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 **** 4 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 **** 5 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 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 798.0189632441 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.36D-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) = -2352.40707995 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0099 ********************************************************************** 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 -- -101.58476-101.58473-101.53662-101.53661 -56.17716 Alpha occ. eigenvalues -- -56.17713 -9.51866 -9.51860 -9.46901 -9.46900 Alpha occ. eigenvalues -- -7.27711 -7.27708 -7.27563 -7.27561 -7.27246 Alpha occ. eigenvalues -- -7.27242 -7.22903 -7.22902 -7.22394 -7.22393 Alpha occ. eigenvalues -- -7.22372 -7.22371 -4.26130 -4.26128 -2.81566 Alpha occ. eigenvalues -- -2.81564 -2.81450 -2.81448 -2.81276 -2.81274 Alpha occ. eigenvalues -- -0.89206 -0.87202 -0.82872 -0.82737 -0.78610 Alpha occ. eigenvalues -- -0.78543 -0.50156 -0.49129 -0.44823 -0.42470 Alpha occ. eigenvalues -- -0.42072 -0.40451 -0.39528 -0.39078 -0.38861 Alpha occ. eigenvalues -- -0.37340 -0.35039 -0.34791 -0.34480 -0.34295 Alpha occ. eigenvalues -- -0.33101 -0.32685 -0.32593 -0.32395 Alpha virt. eigenvalues -- -0.08861 -0.07135 -0.04756 0.00053 0.00841 Alpha virt. eigenvalues -- 0.01244 0.02926 0.04340 0.08124 0.12111 Alpha virt. eigenvalues -- 0.12607 0.14561 0.15104 0.16997 0.17787 Alpha virt. eigenvalues -- 0.19115 0.29636 0.32567 0.33798 0.34272 Alpha virt. eigenvalues -- 0.34298 0.36202 0.37096 0.37686 0.39306 Alpha virt. eigenvalues -- 0.42421 0.42579 0.45593 0.47595 0.48171 Alpha virt. eigenvalues -- 0.50024 0.51074 0.51739 0.52836 0.53380 Alpha virt. eigenvalues -- 0.53542 0.54621 0.57833 0.58784 0.59843 Alpha virt. eigenvalues -- 0.60842 0.60894 0.62206 0.62884 0.63554 Alpha virt. eigenvalues -- 0.65481 0.69462 0.75621 0.80711 0.81031 Alpha virt. eigenvalues -- 0.82544 0.84562 0.84761 0.84959 0.85806 Alpha virt. eigenvalues -- 0.85926 0.86268 0.87923 0.92800 0.93201 Alpha virt. eigenvalues -- 0.94839 0.95675 1.02033 1.03381 1.05888 Alpha virt. eigenvalues -- 1.09812 1.21118 1.21309 19.18068 19.30852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.990893 -0.047686 -0.013603 0.181087 0.181073 -0.016400 2 Cl -0.047686 16.991008 -0.013597 0.181078 0.181049 -0.016400 3 Br -0.013603 -0.013597 6.746709 0.435473 -0.001860 -0.013537 4 Al 0.181087 0.181078 0.435473 11.236352 -0.030532 0.388715 5 Al 0.181073 0.181049 -0.001860 -0.030532 11.236339 -0.002856 6 Cl -0.016400 -0.016400 -0.013537 0.388715 -0.002856 16.888076 7 Cl -0.016404 -0.016416 0.000008 -0.002856 0.388724 -0.000001 8 Br -0.013597 -0.013589 -0.000001 -0.001857 0.435466 0.000008 7 8 1 Cl -0.016404 -0.013597 2 Cl -0.016416 -0.013589 3 Br 0.000008 -0.000001 4 Al -0.002856 -0.001857 5 Al 0.388724 0.435466 6 Cl -0.000001 0.000008 7 Cl 16.888072 -0.013527 8 Br -0.013527 6.746630 Mulliken charges: 1 1 Cl -0.245362 2 Cl -0.245445 3 Br -0.139592 4 Al 0.612541 5 Al 0.612596 6 Cl -0.227605 7 Cl -0.227600 8 Br -0.139532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.245362 2 Cl -0.245445 3 Br -0.139592 4 Al 0.612541 5 Al 0.612596 6 Cl -0.227605 7 Cl -0.227600 8 Br -0.139532 Electronic spatial extent (au): = 2798.5978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= 0.0000 Z= -0.0008 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.2289 YY= -116.6417 ZZ= -104.7102 XY= -1.5087 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3686 YY= -4.7814 ZZ= 7.1500 XY= -1.5087 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0098 YYY= -0.0237 ZZZ= -0.0142 XYY= -0.0058 XXY= -0.0101 XXZ= -0.0033 XZZ= -0.0026 YZZ= -0.0062 YYZ= -0.0064 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3289.2122 YYYY= -1519.8444 ZZZZ= -539.8004 XXXY= -218.7291 XXXZ= 0.0073 YYYX= -243.7300 YYYZ= 0.0019 ZZZX= 0.0050 ZZZY= -0.0002 XXYY= -804.3448 XXZZ= -611.1813 YYZZ= -340.9711 XXYZ= -0.0006 YYXZ= 0.0050 ZZXY= -58.7598 N-N= 7.980189632441D+02 E-N=-7.179249154260D+03 KE= 2.329426644659D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000009648 -0.000007912 0.012110447 2 17 0.000005916 -0.000015599 -0.012129412 3 35 0.005357828 -0.004090175 0.000001517 4 13 0.014873756 -0.012423307 0.000011631 5 13 -0.014901192 0.012446250 0.000015397 6 17 0.000199952 0.022062540 -0.000003042 7 17 -0.000191616 -0.022064351 -0.000007012 8 35 -0.005354293 0.004092554 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.022064351 RMS 0.009378232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022016808 RMS 0.007257403 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 --- 0.00230 0.10912 0.11052 0.11052 0.11830 Eigenvalues --- 0.11831 0.12453 0.12455 0.12582 0.12899 Eigenvalues --- 0.12900 0.13141 0.16614 0.17272 0.18282 Eigenvalues --- 0.20630 0.20630 0.25000 RFO step: Lambda=-1.03822767D-02 EMin= 2.30000385D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05608325 RMS(Int)= 0.00031281 Iteration 2 RMS(Cart)= 0.00041020 RMS(Int)= 0.00008402 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51507 -0.01182 0.00000 -0.09186 -0.09186 4.42322 R2 4.51525 -0.01183 0.00000 -0.09193 -0.09193 4.42332 R3 4.51528 -0.01184 0.00000 -0.09197 -0.09197 4.42331 R4 4.51548 -0.01184 0.00000 -0.09200 -0.09200 4.42348 R5 4.32726 -0.00674 0.00000 -0.05576 -0.05576 4.27150 R6 4.10120 -0.02202 0.00000 -0.10160 -0.10160 3.99960 R7 4.10121 -0.02202 0.00000 -0.10161 -0.10161 3.99960 R8 4.32720 -0.00674 0.00000 -0.05574 -0.05574 4.27145 A1 1.63051 -0.00569 0.00000 -0.02385 -0.02382 1.60669 A2 1.63040 -0.00568 0.00000 -0.02380 -0.02377 1.60663 A3 1.51118 0.00568 0.00000 0.02382 0.02378 1.53496 A4 1.96352 -0.00167 0.00000 -0.00867 -0.00862 1.95490 A5 1.87785 0.00063 0.00000 0.00787 0.00769 1.88554 A6 1.96360 -0.00167 0.00000 -0.00868 -0.00863 1.95496 A7 1.87781 0.00063 0.00000 0.00788 0.00770 1.88551 A8 2.15969 -0.00128 0.00000 -0.01045 -0.01047 2.14922 A9 1.51110 0.00568 0.00000 0.02383 0.02380 1.53490 A10 1.87770 0.00064 0.00000 0.00792 0.00774 1.88544 A11 1.96361 -0.00168 0.00000 -0.00872 -0.00867 1.95494 A12 1.87740 0.00065 0.00000 0.00801 0.00783 1.88523 A13 1.96373 -0.00168 0.00000 -0.00872 -0.00867 1.95506 A14 2.15997 -0.00130 0.00000 -0.01052 -0.01054 2.14943 D1 0.00042 -0.00001 0.00000 -0.00008 -0.00008 0.00034 D2 1.97221 0.00040 0.00000 -0.00038 -0.00043 1.97178 D3 -1.87368 -0.00247 0.00000 -0.01611 -0.01626 -1.88993 D4 -0.00042 0.00001 0.00000 0.00008 0.00008 -0.00034 D5 -1.87407 -0.00248 0.00000 -0.01608 -0.01623 -1.89030 D6 1.97148 0.00040 0.00000 -0.00025 -0.00030 1.97118 D7 -0.00042 0.00001 0.00000 0.00008 0.00008 -0.00034 D8 -1.97214 -0.00040 0.00000 0.00036 0.00041 -1.97173 D9 1.87373 0.00247 0.00000 0.01610 0.01624 1.88997 D10 0.00042 -0.00001 0.00000 -0.00008 -0.00008 0.00034 D11 1.87437 0.00247 0.00000 0.01598 0.01613 1.89050 D12 -1.97137 -0.00040 0.00000 0.00024 0.00030 -1.97107 Item Value Threshold Converged? Maximum Force 0.022017 0.000450 NO RMS Force 0.007257 0.000300 NO Maximum Displacement 0.145707 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-5.529611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000053 0.000325 -1.625120 2 17 0 -0.000076 0.000558 1.625274 3 35 0 -3.358950 0.794394 -0.000136 4 13 0 -1.575880 -0.594846 0.000075 5 13 0 1.576125 0.595018 -0.000014 6 17 0 -1.752318 -2.703976 0.000263 7 17 0 1.752948 2.704117 0.000111 8 35 0 3.358637 -0.794897 -0.000095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.250394 0.000000 3 Br 3.814880 3.814992 0.000000 4 Al 2.340666 2.340712 2.260382 0.000000 5 Al 2.340720 2.340802 4.939101 3.369111 0.000000 6 Cl 3.609092 3.609087 3.849657 2.116497 4.686352 7 Cl 3.609000 3.608806 5.456972 4.686603 2.116498 8 Br 3.814955 3.815171 6.903030 4.938570 2.260357 6 7 8 6 Cl 0.000000 7 Cl 6.444716 0.000000 8 Br 5.455863 3.849849 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 17 0 -0.000058 0.000313 -1.625130 2 17 0 -0.000082 0.000545 1.625264 3 35 0 -3.360548 0.787615 -0.000146 4 13 0 -1.574683 -0.598031 0.000064 5 13 0 1.574919 0.598179 -0.000024 6 17 0 -1.746872 -2.707512 0.000253 7 17 0 1.747493 2.707630 0.000101 8 35 0 3.360227 -0.788143 -0.000105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6209797 0.2182832 0.1831323 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 814.7825286948 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4198. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.32D-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 0.000000 0.000000 -0.000681 Ang= -0.08 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41432876 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4198. 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 17 0.000006255 -0.000004692 0.005128477 2 17 0.000006042 -0.000009012 -0.005141047 3 35 -0.001615146 0.001363179 0.000000450 4 13 0.013213122 -0.006273573 0.000006954 5 13 -0.013234917 0.006289147 0.000008941 6 17 -0.000744584 0.007099339 -0.000001196 7 17 0.000752499 -0.007100760 -0.000003484 8 35 0.001616729 -0.001363629 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.013234917 RMS 0.004967708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007013290 RMS 0.003093390 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= -7.25D-03 DEPred=-5.53D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6339D-01 Trust test= 1.31D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07576 0.10720 0.11052 0.11831 Eigenvalues --- 0.12579 0.12637 0.12813 0.12814 0.13134 Eigenvalues --- 0.13192 0.13192 0.15887 0.17095 0.18074 Eigenvalues --- 0.19604 0.20630 0.24815 RFO step: Lambda=-1.31698216D-03 EMin= 2.30000247D-03 Quartic linear search produced a step of 0.51099. Iteration 1 RMS(Cart)= 0.03699806 RMS(Int)= 0.00041629 Iteration 2 RMS(Cart)= 0.00048590 RMS(Int)= 0.00019576 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00019576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42322 -0.00571 -0.04694 -0.02705 -0.07399 4.34923 R2 4.42332 -0.00571 -0.04698 -0.02709 -0.07407 4.34925 R3 4.42331 -0.00572 -0.04700 -0.02710 -0.07410 4.34921 R4 4.42348 -0.00572 -0.04701 -0.02715 -0.07416 4.34931 R5 4.27150 0.00211 -0.02849 0.05626 0.02777 4.29927 R6 3.99960 -0.00701 -0.05192 -0.00606 -0.05798 3.94162 R7 3.99960 -0.00701 -0.05192 -0.00607 -0.05799 3.94161 R8 4.27145 0.00211 -0.02848 0.05627 0.02779 4.29924 A1 1.60669 -0.00384 -0.01217 -0.01506 -0.02715 1.57954 A2 1.60663 -0.00383 -0.01215 -0.01504 -0.02710 1.57953 A3 1.53496 0.00383 0.01215 0.01504 0.02711 1.56207 A4 1.95490 -0.00125 -0.00440 -0.00787 -0.01215 1.94276 A5 1.88554 0.00072 0.00393 0.00880 0.01231 1.89785 A6 1.95496 -0.00126 -0.00441 -0.00788 -0.01217 1.94279 A7 1.88551 0.00072 0.00394 0.00881 0.01232 1.89783 A8 2.14922 -0.00116 -0.00535 -0.00888 -0.01427 2.13495 A9 1.53490 0.00384 0.01216 0.01506 0.02714 1.56204 A10 1.88544 0.00073 0.00395 0.00884 0.01237 1.89780 A11 1.95494 -0.00126 -0.00443 -0.00789 -0.01220 1.94275 A12 1.88523 0.00073 0.00400 0.00889 0.01247 1.89771 A13 1.95506 -0.00126 -0.00443 -0.00792 -0.01223 1.94283 A14 2.14943 -0.00117 -0.00539 -0.00894 -0.01436 2.13507 D1 0.00034 0.00000 -0.00004 -0.00005 -0.00010 0.00025 D2 1.97178 0.00009 -0.00022 -0.00328 -0.00362 1.96816 D3 -1.88993 -0.00208 -0.00831 -0.01493 -0.02357 -1.91351 D4 -0.00034 0.00000 0.00004 0.00005 0.00010 -0.00025 D5 -1.89030 -0.00209 -0.00829 -0.01492 -0.02355 -1.91385 D6 1.97118 0.00009 -0.00015 -0.00321 -0.00348 1.96770 D7 -0.00034 0.00000 0.00004 0.00005 0.00010 -0.00025 D8 -1.97173 -0.00009 0.00021 0.00327 0.00359 -1.96813 D9 1.88997 0.00208 0.00830 0.01492 0.02355 1.91352 D10 0.00034 0.00000 -0.00004 -0.00005 -0.00010 0.00025 D11 1.89050 0.00208 0.00824 0.01486 0.02344 1.91394 D12 -1.97107 -0.00009 0.00015 0.00318 0.00345 -1.96763 Item Value Threshold Converged? Maximum Force 0.007013 0.000450 NO RMS Force 0.003093 0.000300 NO Maximum Displacement 0.101562 0.001800 NO RMS Displacement 0.036957 0.001200 NO Predicted change in Energy=-1.875825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000020 0.000266 -1.620244 2 17 0 -0.000054 0.000446 1.620352 3 35 0 -3.318591 0.800947 -0.000066 4 13 0 -1.522203 -0.595108 0.000079 5 13 0 1.522381 0.595310 0.000014 6 17 0 -1.723160 -2.671218 0.000216 7 17 0 1.723784 2.671376 0.000029 8 35 0 3.318296 -0.801326 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.240596 0.000000 3 Br 3.778753 3.778789 0.000000 4 Al 2.301512 2.301501 2.275077 0.000000 5 Al 2.301525 2.301557 4.845337 3.269034 0.000000 6 Cl 3.568183 3.568154 3.821168 2.085814 4.604752 7 Cl 3.568139 3.568044 5.378108 4.605035 2.085813 8 Br 3.778742 3.778875 6.827557 4.844890 2.275061 6 7 8 6 Cl 0.000000 7 Cl 6.358046 0.000000 8 Br 5.377061 3.821273 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 17 0 -0.000030 0.000240 -1.620269 2 17 0 -0.000066 0.000420 1.620327 3 35 0 -3.326021 0.769519 -0.000091 4 13 0 -1.516518 -0.609494 0.000053 5 13 0 1.516678 0.609647 -0.000011 6 17 0 -1.697844 -2.687411 0.000191 7 17 0 1.698450 2.687524 0.000004 8 35 0 3.325714 -0.769952 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6305717 0.2240009 0.1878464 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.2748988134 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.63D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002836 Ang= 0.32 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41607855 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0096 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 17 0.000001740 -0.000001955 -0.000704914 2 17 0.000004251 -0.000002907 0.000702595 3 35 0.000529358 -0.000294737 0.000000389 4 13 0.002509926 0.002316455 0.000000012 5 13 -0.002523257 -0.002311497 0.000002184 6 17 -0.001310931 -0.002899378 -0.000000177 7 17 0.001316081 0.002898725 -0.000001225 8 35 -0.000527168 0.000295293 0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899378 RMS 0.001374741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003011138 RMS 0.001082906 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 1 2 3 DE= -1.75D-03 DEPred=-1.88D-03 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7740D-01 Trust test= 9.33D-01 RLast= 1.92D-01 DXMaxT set to 5.77D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07148 0.11052 0.11086 0.11831 Eigenvalues --- 0.12525 0.12693 0.13110 0.13249 0.13250 Eigenvalues --- 0.13508 0.13509 0.15478 0.16863 0.17848 Eigenvalues --- 0.20630 0.22342 0.25332 RFO step: Lambda=-2.39885848D-04 EMin= 2.30000128D-03 Quartic linear search produced a step of 0.01575. Iteration 1 RMS(Cart)= 0.01115428 RMS(Int)= 0.00005676 Iteration 2 RMS(Cart)= 0.00004758 RMS(Int)= 0.00003397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34923 -0.00021 -0.00117 -0.00586 -0.00702 4.34220 R2 4.34925 -0.00021 -0.00117 -0.00587 -0.00704 4.34221 R3 4.34921 -0.00021 -0.00117 -0.00586 -0.00703 4.34218 R4 4.34931 -0.00021 -0.00117 -0.00590 -0.00707 4.34225 R5 4.29927 -0.00060 0.00044 -0.00660 -0.00616 4.29311 R6 3.94162 0.00301 -0.00091 0.01049 0.00958 3.95120 R7 3.94161 0.00301 -0.00091 0.01049 0.00958 3.95120 R8 4.29924 -0.00060 0.00044 -0.00658 -0.00615 4.29310 A1 1.57954 -0.00136 -0.00043 -0.00750 -0.00791 1.57163 A2 1.57953 -0.00136 -0.00043 -0.00749 -0.00790 1.57163 A3 1.56207 0.00136 0.00043 0.00749 0.00790 1.56998 A4 1.94276 -0.00066 -0.00019 -0.00621 -0.00638 1.93638 A5 1.89785 0.00076 0.00019 0.00797 0.00810 1.90595 A6 1.94279 -0.00066 -0.00019 -0.00622 -0.00639 1.93640 A7 1.89783 0.00076 0.00019 0.00798 0.00811 1.90594 A8 2.13495 -0.00087 -0.00022 -0.00654 -0.00676 2.12819 A9 1.56204 0.00136 0.00043 0.00750 0.00791 1.56996 A10 1.89780 0.00076 0.00019 0.00800 0.00812 1.90593 A11 1.94275 -0.00066 -0.00019 -0.00621 -0.00639 1.93636 A12 1.89771 0.00077 0.00020 0.00803 0.00816 1.90587 A13 1.94283 -0.00066 -0.00019 -0.00624 -0.00641 1.93642 A14 2.13507 -0.00087 -0.00023 -0.00658 -0.00680 2.12827 D1 0.00025 0.00000 0.00000 -0.00023 -0.00023 0.00001 D2 1.96816 -0.00025 -0.00006 -0.00479 -0.00486 1.96331 D3 -1.91351 -0.00138 -0.00037 -0.01227 -0.01271 -1.92621 D4 -0.00025 0.00000 0.00000 0.00023 0.00023 -0.00001 D5 -1.91385 -0.00138 -0.00037 -0.01187 -0.01231 -1.92616 D6 1.96770 -0.00025 -0.00005 -0.00435 -0.00441 1.96329 D7 -0.00025 0.00000 0.00000 0.00023 0.00023 -0.00001 D8 -1.96813 0.00025 0.00006 0.00478 0.00485 -1.96328 D9 1.91352 0.00138 0.00037 0.01227 0.01270 1.92622 D10 0.00025 0.00000 0.00000 -0.00023 -0.00023 0.00001 D11 1.91394 0.00138 0.00037 0.01184 0.01227 1.92622 D12 -1.96763 0.00025 0.00005 0.00432 0.00439 -1.96324 Item Value Threshold Converged? Maximum Force 0.003011 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.033030 0.001800 NO RMS Displacement 0.011146 0.001200 NO Predicted change in Energy=-1.216955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000069 0.000016 -1.624067 2 17 0 0.000046 0.000180 1.624163 3 35 0 -3.301112 0.798811 -0.000039 4 13 0 -1.510710 -0.599622 0.000078 5 13 0 1.510864 0.599797 0.000017 6 17 0 -1.731296 -2.678838 0.000194 7 17 0 1.731344 2.679023 -0.000001 8 35 0 3.301228 -0.798672 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.248230 0.000000 3 Br 3.764749 3.764769 0.000000 4 Al 2.297796 2.297782 2.271817 0.000000 5 Al 2.297800 2.297817 4.816090 3.250926 0.000000 6 Cl 3.579400 3.579379 3.815542 2.090884 4.610971 7 Cl 3.579382 3.579316 5.372225 4.610903 2.090883 8 Br 3.764729 3.764815 6.792852 4.816053 2.271809 6 7 8 6 Cl 0.000000 7 Cl 6.379384 0.000000 8 Br 5.372274 3.815612 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 17 0 0.000016 -0.000067 -1.624098 2 17 0 -0.000009 0.000097 1.624131 3 35 0 -3.305358 0.781197 -0.000071 4 13 0 -1.507560 -0.607715 0.000046 5 13 0 1.507606 0.607723 -0.000015 6 17 0 -1.717108 -2.688072 0.000162 7 17 0 1.717048 2.688090 -0.000033 8 35 0 3.305367 -0.781223 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6276302 0.2257537 0.1889344 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.2088458966 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002204 Ang= 0.25 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41624488 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 17 0.000000658 -0.000000221 -0.000626988 2 17 0.000002516 -0.000000806 0.000626762 3 35 -0.000364507 0.000327932 0.000000253 4 13 0.001362555 0.000135748 -0.000000753 5 13 -0.001369668 -0.000134884 0.000000820 6 17 -0.000676505 -0.001165131 -0.000000104 7 17 0.000679231 0.001164824 -0.000000796 8 35 0.000365720 -0.000327462 0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369668 RMS 0.000601036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228483 RMS 0.000489923 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.66D-04 DEPred=-1.22D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 9.7106D-01 1.3206D-01 Trust test= 1.37D+00 RLast= 4.40D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05397 0.10419 0.11052 0.11831 Eigenvalues --- 0.12704 0.13095 0.13403 0.13403 0.13582 Eigenvalues --- 0.13582 0.14226 0.14626 0.16788 0.17772 Eigenvalues --- 0.19569 0.20630 0.24227 RFO step: Lambda=-3.42227832D-05 EMin= 2.30000805D-03 Quartic linear search produced a step of 0.64235. Iteration 1 RMS(Cart)= 0.00859621 RMS(Int)= 0.00005660 Iteration 2 RMS(Cart)= 0.00003524 RMS(Int)= 0.00004460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34220 0.00021 -0.00451 0.00283 -0.00168 4.34053 R2 4.34221 0.00021 -0.00452 0.00283 -0.00169 4.34052 R3 4.34218 0.00021 -0.00452 0.00285 -0.00167 4.34051 R4 4.34225 0.00021 -0.00454 0.00283 -0.00171 4.34053 R5 4.29311 0.00049 -0.00396 0.00832 0.00437 4.29748 R6 3.95120 0.00123 0.00615 0.00089 0.00704 3.95824 R7 3.95120 0.00123 0.00615 0.00089 0.00704 3.95824 R8 4.29310 0.00049 -0.00395 0.00833 0.00438 4.29747 A1 1.57163 -0.00045 -0.00508 -0.00045 -0.00551 1.56612 A2 1.57163 -0.00045 -0.00508 -0.00045 -0.00550 1.56612 A3 1.56998 0.00045 0.00508 0.00045 0.00550 1.57547 A4 1.93638 -0.00028 -0.00410 -0.00169 -0.00577 1.93061 A5 1.90595 0.00044 0.00520 0.00288 0.00799 1.91394 A6 1.93640 -0.00029 -0.00410 -0.00170 -0.00578 1.93062 A7 1.90594 0.00045 0.00521 0.00288 0.00800 1.91394 A8 2.12819 -0.00048 -0.00434 -0.00200 -0.00633 2.12186 A9 1.56996 0.00045 0.00508 0.00045 0.00551 1.57547 A10 1.90593 0.00045 0.00522 0.00288 0.00801 1.91394 A11 1.93636 -0.00028 -0.00410 -0.00168 -0.00576 1.93060 A12 1.90587 0.00045 0.00524 0.00290 0.00804 1.91391 A13 1.93642 -0.00029 -0.00412 -0.00170 -0.00580 1.93062 A14 2.12827 -0.00049 -0.00437 -0.00202 -0.00638 2.12189 D1 0.00001 0.00000 -0.00015 -0.00004 -0.00019 -0.00017 D2 1.96331 -0.00017 -0.00312 -0.00196 -0.00509 1.95822 D3 -1.92621 -0.00070 -0.00816 -0.00365 -0.01190 -1.93811 D4 -0.00001 0.00000 0.00015 0.00004 0.00019 0.00017 D5 -1.92616 -0.00070 -0.00790 -0.00359 -0.01158 -1.93773 D6 1.96329 -0.00017 -0.00284 -0.00188 -0.00473 1.95856 D7 -0.00001 0.00000 0.00015 0.00004 0.00019 0.00017 D8 -1.96328 0.00017 0.00311 0.00195 0.00508 -1.95821 D9 1.92622 0.00070 0.00816 0.00365 0.01189 1.93811 D10 0.00001 0.00000 -0.00015 -0.00004 -0.00019 -0.00017 D11 1.92622 0.00070 0.00788 0.00358 0.01154 1.93776 D12 -1.96324 0.00017 0.00282 0.00186 0.00469 -1.95854 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.018500 0.001800 NO RMS Displacement 0.008588 0.001200 NO Predicted change in Energy=-4.575362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000141 -0.000187 -1.627905 2 17 0 0.000131 -0.000041 1.627994 3 35 0 -3.292161 0.797624 -0.000010 4 13 0 -1.502750 -0.605822 0.000075 5 13 0 1.502877 0.605968 0.000019 6 17 0 -1.741086 -2.686830 0.000169 7 17 0 1.740662 2.687037 -0.000036 8 35 0 3.292619 -0.797055 0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.255898 0.000000 3 Br 3.758430 3.758437 0.000000 4 Al 2.296909 2.296898 2.274128 0.000000 5 Al 2.296906 2.296910 4.798867 3.240714 0.000000 6 Cl 3.591732 3.591724 3.814086 2.094611 4.622317 7 Cl 3.591733 3.591701 5.375797 4.621974 2.094610 8 Br 3.758411 3.758445 6.775126 4.799180 2.274125 6 7 8 6 Cl 0.000000 7 Cl 6.403203 0.000000 8 Br 5.376749 3.814114 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 17 0 0.000049 -0.000318 -1.627944 2 17 0 0.000039 -0.000171 1.627954 3 35 0 -3.293594 0.791938 -0.000049 4 13 0 -1.501817 -0.608487 0.000035 5 13 0 1.501761 0.608371 -0.000021 6 17 0 -1.736643 -2.689894 0.000130 7 17 0 1.736035 2.689839 -0.000075 8 35 0 3.293867 -0.791631 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6243809 0.2265134 0.1892926 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 824.4106794677 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.56D-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 0.000000 0.000000 0.001892 Ang= 0.22 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) = -2352.41629443 A.U. after 8 cycles NFock= 8 Conv=0.24D-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 17 -0.000000389 0.000000927 -0.000119407 2 17 0.000000346 0.000000603 0.000120107 3 35 -0.000056359 0.000055248 0.000000154 4 13 -0.000140260 -0.000569430 -0.000000812 5 13 0.000138676 0.000567610 -0.000000014 6 17 -0.000104159 0.000185457 -0.000000004 7 17 0.000105306 -0.000185437 -0.000000357 8 35 0.000056839 -0.000054978 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569430 RMS 0.000184529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194242 RMS 0.000130122 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.96D-05 DEPred=-4.58D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 9.7106D-01 1.1174D-01 Trust test= 1.08D+00 RLast= 3.72D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.04734 0.09700 0.11052 0.11831 Eigenvalues --- 0.12709 0.13084 0.13525 0.13525 0.13625 Eigenvalues --- 0.13625 0.13675 0.14780 0.16723 0.17720 Eigenvalues --- 0.20434 0.20630 0.25855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48786285D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07947 -0.07947 Iteration 1 RMS(Cart)= 0.00183161 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34053 0.00018 -0.00013 0.00159 0.00146 4.34199 R2 4.34052 0.00018 -0.00013 0.00159 0.00146 4.34198 R3 4.34051 0.00018 -0.00013 0.00160 0.00147 4.34197 R4 4.34053 0.00018 -0.00014 0.00159 0.00146 4.34199 R5 4.29748 0.00008 0.00035 0.00023 0.00058 4.29806 R6 3.95824 -0.00017 0.00056 -0.00087 -0.00031 3.95793 R7 3.95824 -0.00017 0.00056 -0.00087 -0.00031 3.95793 R8 4.29747 0.00008 0.00035 0.00023 0.00058 4.29805 A1 1.56612 0.00019 -0.00044 0.00089 0.00045 1.56657 A2 1.56612 0.00019 -0.00044 0.00089 0.00045 1.56657 A3 1.57547 -0.00019 0.00044 -0.00089 -0.00045 1.57502 A4 1.93061 -0.00001 -0.00046 -0.00045 -0.00091 1.92970 A5 1.91394 0.00016 0.00063 0.00104 0.00167 1.91560 A6 1.93062 -0.00001 -0.00046 -0.00045 -0.00091 1.92971 A7 1.91394 0.00016 0.00064 0.00104 0.00167 1.91560 A8 2.12186 -0.00011 -0.00050 -0.00039 -0.00089 2.12097 A9 1.57547 -0.00019 0.00044 -0.00089 -0.00045 1.57502 A10 1.91394 0.00016 0.00064 0.00103 0.00167 1.91560 A11 1.93060 -0.00001 -0.00046 -0.00044 -0.00090 1.92970 A12 1.91391 0.00016 0.00064 0.00104 0.00168 1.91559 A13 1.93062 -0.00001 -0.00046 -0.00045 -0.00091 1.92971 A14 2.12189 -0.00011 -0.00051 -0.00040 -0.00090 2.12099 D1 -0.00017 0.00000 -0.00002 0.00018 0.00016 -0.00001 D2 1.95822 -0.00009 -0.00040 -0.00074 -0.00115 1.95707 D3 -1.93811 -0.00012 -0.00095 -0.00074 -0.00169 -1.93980 D4 0.00017 0.00000 0.00002 -0.00018 -0.00016 0.00001 D5 -1.93773 -0.00012 -0.00092 -0.00110 -0.00202 -1.93976 D6 1.95856 -0.00009 -0.00038 -0.00109 -0.00147 1.95709 D7 0.00017 0.00000 0.00002 -0.00018 -0.00016 0.00001 D8 -1.95821 0.00009 0.00040 0.00074 0.00114 -1.95706 D9 1.93811 0.00012 0.00094 0.00074 0.00169 1.93980 D10 -0.00017 0.00000 -0.00002 0.00018 0.00016 -0.00001 D11 1.93776 0.00012 0.00092 0.00109 0.00201 1.93977 D12 -1.95854 0.00009 0.00037 0.00109 0.00146 -1.95708 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.006152 0.001800 NO RMS Displacement 0.001831 0.001200 NO Predicted change in Energy=-2.142736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000065 0.000003 -1.628087 2 17 0 0.000059 0.000144 1.628176 3 35 0 -3.292121 0.796528 -0.000002 4 13 0 -1.502961 -0.607733 0.000073 5 13 0 1.503078 0.607907 0.000019 6 17 0 -1.743859 -2.688281 0.000163 7 17 0 1.743918 2.688460 -0.000046 8 35 0 3.292253 -0.796335 0.000062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.256263 0.000000 3 Br 3.758138 3.758143 0.000000 4 Al 2.297680 2.297674 2.274433 0.000000 5 Al 2.297677 2.297681 4.798907 3.242538 0.000000 6 Cl 3.594348 3.594344 3.813268 2.094447 4.626819 7 Cl 3.594349 3.594328 5.379692 4.626782 2.094446 8 Br 3.758127 3.758148 6.774304 4.798922 2.274432 6 7 8 6 Cl 0.000000 7 Cl 6.408895 0.000000 8 Br 5.379766 3.813285 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 17 0 0.000009 -0.000086 -1.628128 2 17 0 0.000003 0.000055 1.628135 3 35 0 -3.292674 0.794383 -0.000043 4 13 0 -1.502637 -0.608761 0.000031 5 13 0 1.502642 0.608757 -0.000023 6 17 0 -1.742236 -2.689459 0.000121 7 17 0 1.742181 2.689460 -0.000087 8 35 0 3.292694 -0.794367 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239544 0.2264601 0.1892220 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 824.1264059174 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 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 0.000000 0.000000 0.000498 Ang= 0.06 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) = -2352.41629742 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 17 -0.000000140 0.000000120 0.000039068 2 17 0.000000294 -0.000000114 -0.000038746 3 35 -0.000015356 0.000019781 0.000000098 4 13 -0.000093276 -0.000352498 -0.000000467 5 13 0.000092327 0.000352062 0.000000092 6 17 -0.000031079 0.000175951 0.000000009 7 17 0.000031668 -0.000175837 -0.000000246 8 35 0.000015562 -0.000019466 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352498 RMS 0.000117889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172943 RMS 0.000080363 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.99D-06 DEPred=-2.14D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-03 DXNew= 9.7106D-01 2.0588D-02 Trust test= 1.39D+00 RLast= 6.86D-03 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.03785 0.08044 0.11052 0.11831 Eigenvalues --- 0.12708 0.13084 0.13529 0.13529 0.13613 Eigenvalues --- 0.13613 0.13666 0.15260 0.16726 0.17718 Eigenvalues --- 0.20630 0.20731 0.22151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.56004676D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.01502 -1.08068 0.06565 Iteration 1 RMS(Cart)= 0.00168600 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34199 0.00005 0.00159 -0.00071 0.00088 4.34287 R2 4.34198 0.00005 0.00159 -0.00071 0.00088 4.34286 R3 4.34197 0.00005 0.00160 -0.00071 0.00089 4.34286 R4 4.34199 0.00005 0.00159 -0.00071 0.00088 4.34287 R5 4.29806 0.00003 0.00030 0.00011 0.00041 4.29847 R6 3.95793 -0.00017 -0.00078 -0.00044 -0.00121 3.95672 R7 3.95793 -0.00017 -0.00078 -0.00044 -0.00121 3.95672 R8 4.29805 0.00003 0.00030 0.00011 0.00041 4.29847 A1 1.56657 0.00016 0.00082 0.00024 0.00106 1.56763 A2 1.56657 0.00016 0.00082 0.00024 0.00105 1.56763 A3 1.57502 -0.00016 -0.00082 -0.00024 -0.00106 1.57397 A4 1.92970 0.00000 -0.00054 -0.00023 -0.00077 1.92893 A5 1.91560 0.00008 0.00117 0.00039 0.00156 1.91716 A6 1.92971 0.00000 -0.00054 -0.00023 -0.00078 1.92893 A7 1.91560 0.00008 0.00117 0.00039 0.00156 1.91717 A8 2.12097 -0.00004 -0.00049 -0.00011 -0.00060 2.12037 A9 1.57502 -0.00016 -0.00082 -0.00024 -0.00105 1.57397 A10 1.91560 0.00008 0.00117 0.00039 0.00156 1.91717 A11 1.92970 0.00001 -0.00053 -0.00023 -0.00077 1.92893 A12 1.91559 0.00008 0.00117 0.00040 0.00158 1.91716 A13 1.92971 0.00000 -0.00054 -0.00023 -0.00078 1.92893 A14 2.12099 -0.00005 -0.00050 -0.00011 -0.00061 2.12038 D1 -0.00001 0.00000 0.00018 -0.00015 0.00003 0.00002 D2 1.95707 -0.00006 -0.00083 -0.00053 -0.00136 1.95571 D3 -1.93980 -0.00004 -0.00093 -0.00053 -0.00146 -1.94126 D4 0.00001 0.00000 -0.00018 0.00015 -0.00003 -0.00002 D5 -1.93976 -0.00004 -0.00129 -0.00024 -0.00153 -1.94129 D6 1.95709 -0.00006 -0.00118 -0.00023 -0.00141 1.95568 D7 0.00001 0.00000 -0.00018 0.00015 -0.00003 -0.00002 D8 -1.95706 0.00006 0.00083 0.00053 0.00135 -1.95571 D9 1.93980 0.00004 0.00093 0.00053 0.00146 1.94126 D10 -0.00001 0.00000 0.00018 -0.00015 0.00003 0.00002 D11 1.93977 0.00004 0.00129 0.00024 0.00152 1.94130 D12 -1.95708 0.00006 0.00117 0.00023 0.00140 -1.95568 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.005236 0.001800 NO RMS Displacement 0.001685 0.001200 NO Predicted change in Energy=-1.129829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000049 0.000038 -1.627562 2 17 0 0.000046 0.000173 1.627652 3 35 0 -3.292121 0.795597 0.000008 4 13 0 -1.503466 -0.609660 0.000070 5 13 0 1.503575 0.609837 0.000019 6 17 0 -1.746534 -2.689308 0.000155 7 17 0 1.746689 2.689480 -0.000057 8 35 0 3.292194 -0.795465 0.000073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.255214 0.000000 3 Br 3.757696 3.757697 0.000000 4 Al 2.298146 2.298144 2.274650 0.000000 5 Al 2.298144 2.298147 4.799292 3.244914 0.000000 6 Cl 3.596192 3.596192 3.812270 2.093805 4.631152 7 Cl 3.596195 3.596188 5.382972 4.631180 2.093805 8 Br 3.757691 3.757698 6.773824 4.799258 2.274650 6 7 8 6 Cl 0.000000 7 Cl 6.413577 0.000000 8 Br 5.382883 3.812273 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 17 0 -0.000001 -0.000044 -1.627606 2 17 0 -0.000004 0.000091 1.627608 3 35 0 -3.291897 0.796650 -0.000036 4 13 0 -1.503726 -0.609224 0.000026 5 13 0 1.503735 0.609237 -0.000024 6 17 0 -1.747511 -2.688788 0.000111 7 17 0 1.747565 2.688796 -0.000101 8 35 0 3.291870 -0.796681 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237763 0.2264062 0.1891512 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 823.9589997388 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 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 0.000000 0.000000 0.000450 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629858 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 17 -0.000000052 -0.000000013 0.000049665 2 17 0.000000103 -0.000000086 -0.000049691 3 35 0.000002835 -0.000004644 0.000000024 4 13 -0.000012965 -0.000014277 -0.000000110 5 13 0.000012679 0.000014410 0.000000151 6 17 0.000005835 0.000007091 0.000000016 7 17 -0.000005777 -0.000007145 -0.000000101 8 35 -0.000002659 0.000004664 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049691 RMS 0.000015684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039402 RMS 0.000015437 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.17D-06 DEPred=-1.13D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.36D-03 DXNew= 9.7106D-01 1.9066D-02 Trust test= 1.03D+00 RLast= 6.36D-03 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.03763 0.08005 0.11052 0.11831 Eigenvalues --- 0.12706 0.13086 0.13523 0.13523 0.13593 Eigenvalues --- 0.13593 0.13651 0.14772 0.16736 0.17719 Eigenvalues --- 0.17826 0.20630 0.21277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.97935107D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21961 -0.39093 0.16959 0.00173 Iteration 1 RMS(Cart)= 0.00016820 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34287 -0.00001 -0.00005 -0.00001 -0.00007 4.34280 R2 4.34286 -0.00001 -0.00005 -0.00001 -0.00007 4.34280 R3 4.34286 -0.00001 -0.00005 -0.00001 -0.00007 4.34280 R4 4.34287 -0.00001 -0.00005 -0.00001 -0.00007 4.34280 R5 4.29847 0.00000 -0.00002 0.00000 -0.00002 4.29845 R6 3.95672 -0.00001 -0.00023 0.00014 -0.00009 3.95663 R7 3.95672 -0.00001 -0.00023 0.00014 -0.00009 3.95663 R8 4.29847 0.00000 -0.00002 0.00000 -0.00002 4.29845 A1 1.56763 0.00004 0.00016 0.00011 0.00027 1.56790 A2 1.56763 0.00004 0.00016 0.00011 0.00027 1.56790 A3 1.57397 -0.00004 -0.00016 -0.00011 -0.00027 1.57369 A4 1.92893 0.00001 0.00000 0.00001 0.00001 1.92894 A5 1.91716 0.00001 0.00004 0.00001 0.00005 1.91722 A6 1.92893 0.00001 0.00000 0.00001 0.00001 1.92894 A7 1.91717 0.00001 0.00004 0.00001 0.00005 1.91722 A8 2.12037 0.00000 0.00003 0.00003 0.00006 2.12043 A9 1.57397 -0.00004 -0.00016 -0.00011 -0.00027 1.57369 A10 1.91717 0.00001 0.00004 0.00001 0.00005 1.91722 A11 1.92893 0.00001 0.00000 0.00002 0.00001 1.92894 A12 1.91716 0.00001 0.00004 0.00001 0.00005 1.91721 A13 1.92893 0.00001 0.00000 0.00001 0.00001 1.92894 A14 2.12038 0.00000 0.00003 0.00003 0.00006 2.12044 D1 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 D2 1.95571 -0.00001 -0.00009 -0.00002 -0.00011 1.95560 D3 -1.94126 0.00001 -0.00001 0.00004 0.00003 -1.94123 D4 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 D5 -1.94129 0.00001 0.00003 0.00003 0.00006 -1.94123 D6 1.95568 -0.00001 -0.00005 -0.00003 -0.00008 1.95560 D7 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 D8 -1.95571 0.00001 0.00009 0.00002 0.00011 -1.95560 D9 1.94126 -0.00001 0.00001 -0.00004 -0.00003 1.94123 D10 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 D11 1.94130 -0.00001 -0.00003 -0.00003 -0.00006 1.94124 D12 -1.95568 0.00001 0.00005 0.00003 0.00008 -1.95559 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-2.438748D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2981 -DE/DX = 0.0 ! ! R3 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R4 R(2,5) 2.2981 -DE/DX = 0.0 ! ! R5 R(3,4) 2.2747 -DE/DX = 0.0 ! ! R6 R(4,6) 2.0938 -DE/DX = 0.0 ! ! R7 R(5,7) 2.0938 -DE/DX = 0.0 ! ! R8 R(5,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(4,1,5) 89.8184 -DE/DX = 0.0 ! ! A2 A(4,2,5) 89.8184 -DE/DX = 0.0 ! ! A3 A(1,4,2) 90.1816 -DE/DX = 0.0 ! ! A4 A(1,4,3) 110.5197 -DE/DX = 0.0 ! ! A5 A(1,4,6) 109.8454 -DE/DX = 0.0 ! ! A6 A(2,4,3) 110.5198 -DE/DX = 0.0 ! ! A7 A(2,4,6) 109.8455 -DE/DX = 0.0 ! ! A8 A(3,4,6) 121.4885 -DE/DX = 0.0 ! ! A9 A(1,5,2) 90.1816 -DE/DX = 0.0 ! ! A10 A(1,5,7) 109.8456 -DE/DX = 0.0 ! ! A11 A(1,5,8) 110.5196 -DE/DX = 0.0 ! ! A12 A(2,5,7) 109.8452 -DE/DX = 0.0 ! ! A13 A(2,5,8) 110.5198 -DE/DX = 0.0 ! ! A14 A(7,5,8) 121.4887 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) 0.0009 -DE/DX = 0.0 ! ! D2 D(5,1,4,3) 112.0541 -DE/DX = 0.0 ! ! D3 D(5,1,4,6) -111.2261 -DE/DX = 0.0 ! ! D4 D(4,1,5,2) -0.0009 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) -111.2277 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) 112.0522 -DE/DX = 0.0 ! ! D7 D(5,2,4,1) -0.0009 -DE/DX = 0.0 ! ! D8 D(5,2,4,3) -112.054 -DE/DX = 0.0 ! ! D9 D(5,2,4,6) 111.2261 -DE/DX = 0.0 ! ! D10 D(4,2,5,1) 0.0009 -DE/DX = 0.0 ! ! D11 D(4,2,5,7) 111.2281 -DE/DX = 0.0 ! ! D12 D(4,2,5,8) -112.052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000049 0.000038 -1.627562 2 17 0 0.000046 0.000173 1.627652 3 35 0 -3.292121 0.795597 0.000008 4 13 0 -1.503466 -0.609660 0.000070 5 13 0 1.503575 0.609837 0.000019 6 17 0 -1.746534 -2.689308 0.000155 7 17 0 1.746689 2.689480 -0.000057 8 35 0 3.292194 -0.795465 0.000073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.255214 0.000000 3 Br 3.757696 3.757697 0.000000 4 Al 2.298146 2.298144 2.274650 0.000000 5 Al 2.298144 2.298147 4.799292 3.244914 0.000000 6 Cl 3.596192 3.596192 3.812270 2.093805 4.631152 7 Cl 3.596195 3.596188 5.382972 4.631180 2.093805 8 Br 3.757691 3.757698 6.773824 4.799258 2.274650 6 7 8 6 Cl 0.000000 7 Cl 6.413577 0.000000 8 Br 5.382883 3.812273 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 17 0 -0.000001 -0.000044 -1.627606 2 17 0 -0.000004 0.000091 1.627608 3 35 0 -3.291897 0.796650 -0.000036 4 13 0 -1.503726 -0.609224 0.000026 5 13 0 1.503735 0.609237 -0.000024 6 17 0 -1.747511 -2.688788 0.000111 7 17 0 1.747565 2.688796 -0.000101 8 35 0 3.291870 -0.796681 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237763 0.2264062 0.1891512 ********************************************************************** 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 -- -101.59187-101.59184-101.53721-101.53720 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52759 -9.52753 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28556 -7.28555 -7.28468 -7.28468 -7.28125 Alpha occ. eigenvalues -- -7.28122 -7.23060 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91068 -0.88780 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51122 -0.50850 -0.46394 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41242 -0.40892 -0.40144 -0.38859 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04771 -0.03204 0.01410 0.01965 Alpha virt. eigenvalues -- 0.02807 0.03031 0.05058 0.08428 0.11542 Alpha virt. eigenvalues -- 0.13243 0.14619 0.15181 0.16953 0.18324 Alpha virt. eigenvalues -- 0.19621 0.27900 0.32943 0.33015 0.33246 Alpha virt. eigenvalues -- 0.33675 0.35193 0.37259 0.37422 0.37829 Alpha virt. eigenvalues -- 0.41231 0.43380 0.44135 0.47426 0.47873 Alpha virt. eigenvalues -- 0.49368 0.52525 0.53269 0.53314 0.53581 Alpha virt. eigenvalues -- 0.54342 0.55201 0.55377 0.58854 0.61792 Alpha virt. eigenvalues -- 0.61945 0.63475 0.63955 0.64570 0.64677 Alpha virt. eigenvalues -- 0.67043 0.68882 0.74315 0.79829 0.80540 Alpha virt. eigenvalues -- 0.81847 0.84456 0.84683 0.84804 0.85500 Alpha virt. eigenvalues -- 0.85655 0.86735 0.89811 0.95096 0.95467 Alpha virt. eigenvalues -- 0.96893 0.97990 1.05155 1.06566 1.09196 Alpha virt. eigenvalues -- 1.14460 1.25524 1.25845 19.29784 19.41006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.883672 -0.049980 -0.018005 0.199156 0.199157 -0.018512 2 Cl -0.049980 16.883672 -0.018005 0.199157 0.199156 -0.018512 3 Br -0.018005 -0.018005 6.756399 0.448365 -0.001669 -0.017331 4 Al 0.199156 0.199157 0.448365 11.291102 -0.044029 0.419842 5 Al 0.199157 0.199156 -0.001669 -0.044029 11.291102 -0.004649 6 Cl -0.018512 -0.018512 -0.017331 0.419842 -0.004649 16.823167 7 Cl -0.018512 -0.018512 0.000001 -0.004649 0.419842 -0.000003 8 Br -0.018005 -0.018005 -0.000003 -0.001669 0.448364 0.000001 7 8 1 Cl -0.018512 -0.018005 2 Cl -0.018512 -0.018005 3 Br 0.000001 -0.000003 4 Al -0.004649 -0.001669 5 Al 0.419842 0.448364 6 Cl -0.000003 0.000001 7 Cl 16.823167 -0.017331 8 Br -0.017331 6.756399 Mulliken charges: 1 1 Cl -0.158971 2 Cl -0.158971 3 Br -0.149751 4 Al 0.492725 5 Al 0.492726 6 Cl -0.184004 7 Cl -0.184004 8 Br -0.149751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.158971 2 Cl -0.158971 3 Br -0.149751 4 Al 0.492725 5 Al 0.492726 6 Cl -0.184004 7 Cl -0.184004 8 Br -0.149751 Electronic spatial extent (au): = 2636.7880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9656 YY= -114.5760 ZZ= -102.9037 XY= -0.3463 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4839 YY= -3.0942 ZZ= 8.5781 XY= -0.3463 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -0.0012 ZZZ= -0.0002 XYY= -0.0005 XXY= -0.0005 XXZ= -0.0001 XZZ= -0.0003 YZZ= -0.0003 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.4980 YYYY= -1434.0571 ZZZZ= -521.5047 XXXY= -194.1486 XXXZ= 0.0075 YYYX= -216.1729 YYYZ= 0.0179 ZZZX= 0.0063 ZZZY= 0.0178 XXYY= -743.4749 XXZZ= -568.9426 YYZZ= -325.7781 XXYZ= 0.0068 YYXZ= 0.0043 ZZXY= -54.2040 N-N= 8.239589997388D+02 E-N=-7.231345051088D+03 KE= 2.329924226300D+03 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\AlCl2Br Iso mer 2 Optimisation GEN no2\\0,1\Cl,0.0000490552,0.0000383497,-1.627562 3769\Cl,0.0000460983,0.0001727604,1.6276520956\Br,-3.2921208182,0.7955 972426,0.0000076804\Al,-1.5034656254,-0.6096598156,0.0000702432\Al,1.5 035751504,0.6098370893,0.0000193268\Cl,-1.7465339991,-2.6893079259,0.0 001551135\Cl,1.7466886473,2.6894799596,-0.0000574173\Br,3.2921944915,- 0.79546466,0.0000733346\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4 162986\RMSD=2.571e-09\RMSF=1.568e-05\Dipole=0.0000018,0.0000155,-0.000 0003\Quadrupole=-4.0769401,-2.3006528,6.3775929,-0.2581138,-0.0000045, 0.0003405\PG=C01 [X(Al2Br2Cl4)]\\@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 4 minutes 10.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 14:00:15 2013.