Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80271/Gau-17563.inp" -scrdir="/home/scan-user-1/run/80271/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17564. 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=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424773.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; ----------------------------------------------- msm11 - al2cl4br2 molecule 2 first optimisation ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.79007 0.46502 0.00028 Al -1.74044 0.427 -0.00038 Cl 0.00015 0.39791 -1.63741 Cl -0.00057 0.39782 1.63736 Br -2.95014 -1.51918 -0.00014 Cl -2.63747 2.40099 0.00033 Br 2.71387 2.50566 -0.00027 Cl 2.93668 -1.37526 0.00014 Add virtual bond connecting atoms Cl4 and Al2 Dist= 4.52D+00. Add virtual bond connecting atoms Cl3 and Al2 Dist= 4.52D+00. Add virtual bond connecting atoms Cl3 and Al1 Dist= 4.59D+00. Add virtual bond connecting atoms Cl4 and Al1 Dist= 4.59D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.427 estimate D2E/DX2 ! ! R2 R(1,4) 2.4271 estimate D2E/DX2 ! ! R3 R(1,7) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.1683 estimate D2E/DX2 ! ! R5 R(2,3) 2.3896 estimate D2E/DX2 ! ! R6 R(2,4) 2.3896 estimate D2E/DX2 ! ! R7 R(2,5) 2.2915 estimate D2E/DX2 ! ! R8 R(2,6) 2.1683 estimate D2E/DX2 ! ! A1 A(3,1,4) 84.8517 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.219 estimate D2E/DX2 ! ! A3 A(3,1,8) 111.4994 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.2475 estimate D2E/DX2 ! ! A5 A(4,1,8) 111.5111 estimate D2E/DX2 ! ! A6 A(7,1,8) 123.7182 estimate D2E/DX2 ! ! A7 A(3,2,4) 86.5038 estimate D2E/DX2 ! ! A8 A(3,2,5) 111.9786 estimate D2E/DX2 ! ! A9 A(3,2,6) 108.219 estimate D2E/DX2 ! ! A10 A(4,2,5) 111.9581 estimate D2E/DX2 ! ! A11 A(4,2,6) 108.1866 estimate D2E/DX2 ! ! A12 A(5,2,6) 123.6976 estimate D2E/DX2 ! ! A13 A(1,3,2) 94.278 estimate D2E/DX2 ! ! A14 A(1,4,2) 94.2757 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 2.2689 estimate D2E/DX2 ! ! D2 D(7,1,3,2) -106.3403 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 113.382 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -2.269 estimate D2E/DX2 ! ! D5 D(7,1,4,2) 106.3106 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -113.3701 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -2.2996 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -114.5916 estimate D2E/DX2 ! ! D9 D(6,2,3,1) 105.7047 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 2.2994 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 114.6117 estimate D2E/DX2 ! ! D12 D(6,2,4,1) -105.7376 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.790070 0.465024 0.000275 2 13 0 -1.740438 0.426995 -0.000384 3 17 0 0.000147 0.397913 -1.637410 4 17 0 -0.000565 0.397820 1.637355 5 35 0 -2.950139 -1.519180 -0.000139 6 17 0 -2.637470 2.400994 0.000334 7 35 0 2.713868 2.505660 -0.000273 8 17 0 2.936680 -1.375259 0.000137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.530713 0.000000 3 Cl 2.427003 2.389631 0.000000 4 Cl 2.427122 2.389602 3.274765 0.000000 5 Br 5.138740 2.291500 3.880733 3.880240 0.000000 6 Cl 4.832297 2.168257 3.694802 3.694024 3.932623 7 Br 2.240000 4.915454 3.806192 3.806963 6.948404 8 Cl 2.168260 5.012340 3.801174 3.801539 5.888578 6 7 8 6 Cl 0.000000 7 Br 5.352362 0.000000 8 Cl 6.732847 3.887309 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 -1.687921 0.641167 0.000329 2 13 0 1.629380 -0.567739 -0.000331 3 17 0 0.010769 0.073027 -1.637357 4 17 0 0.011468 0.072863 1.637408 5 35 0 3.447455 0.827100 -0.000086 6 17 0 1.773005 -2.731234 0.000387 7 35 0 -3.271741 -0.942851 -0.000220 8 17 0 -2.112238 2.767503 0.000191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5880537 0.2118330 0.1760815 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 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 793.2786996769 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4130. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.21D-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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40484263 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -- -101.58153-101.58150-101.54145-101.53527 -56.17774 Alpha occ. eigenvalues -- -56.17481 -9.51512 -9.51507 -9.47378 -9.46769 Alpha occ. eigenvalues -- -7.27366 -7.27363 -7.27205 -7.27204 -7.26898 Alpha occ. eigenvalues -- -7.26894 -7.23385 -7.22872 -7.22846 -7.22770 Alpha occ. eigenvalues -- -7.22262 -7.22240 -4.26234 -4.25888 -2.81665 Alpha occ. eigenvalues -- -2.81549 -2.81379 -2.81325 -2.81206 -2.81038 Alpha occ. eigenvalues -- -0.88710 -0.86735 -0.83254 -0.82672 -0.79127 Alpha occ. eigenvalues -- -0.78351 -0.49892 -0.48707 -0.44389 -0.42560 Alpha occ. eigenvalues -- -0.41833 -0.40469 -0.39194 -0.39045 -0.38467 Alpha occ. eigenvalues -- -0.37283 -0.35296 -0.35110 -0.34460 -0.34377 Alpha occ. eigenvalues -- -0.33293 -0.32797 -0.32587 -0.32270 Alpha virt. eigenvalues -- -0.08881 -0.07039 -0.04811 0.00170 0.00735 Alpha virt. eigenvalues -- 0.01533 0.03119 0.04244 0.08169 0.12263 Alpha virt. eigenvalues -- 0.12600 0.14555 0.15334 0.17025 0.17903 Alpha virt. eigenvalues -- 0.19148 0.30165 0.32783 0.33572 0.34343 Alpha virt. eigenvalues -- 0.34604 0.35911 0.36992 0.37656 0.39566 Alpha virt. eigenvalues -- 0.42134 0.42804 0.45768 0.47496 0.48251 Alpha virt. eigenvalues -- 0.49876 0.50549 0.52034 0.52240 0.53520 Alpha virt. eigenvalues -- 0.53870 0.55050 0.58606 0.58929 0.59826 Alpha virt. eigenvalues -- 0.60332 0.60913 0.62488 0.63787 0.63882 Alpha virt. eigenvalues -- 0.64986 0.68737 0.75672 0.80987 0.81297 Alpha virt. eigenvalues -- 0.82924 0.84671 0.84931 0.85069 0.85338 Alpha virt. eigenvalues -- 0.85984 0.86151 0.87822 0.92475 0.93224 Alpha virt. eigenvalues -- 0.94474 0.95801 1.00952 1.03115 1.05174 Alpha virt. eigenvalues -- 1.09292 1.20421 1.21431 19.23127 19.36701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.228553 -0.027657 0.174753 0.174767 -0.001739 -0.002710 2 Al -0.027657 11.229446 0.180831 0.180809 0.434396 0.388507 3 Cl 0.174753 0.180831 17.014790 -0.048081 -0.014101 -0.015827 4 Cl 0.174767 0.180809 -0.048081 17.014830 -0.014116 -0.015854 5 Br -0.001739 0.434396 -0.014101 -0.014116 6.753872 -0.013593 6 Cl -0.002710 0.388507 -0.015827 -0.015854 -0.013593 16.887038 7 Br 0.449050 -0.000258 -0.016425 -0.016397 -0.000002 0.000001 8 Cl 0.388941 -0.002905 -0.012308 -0.012300 0.000004 -0.000001 7 8 1 Al 0.449050 0.388941 2 Al -0.000258 -0.002905 3 Cl -0.016425 -0.012308 4 Cl -0.016397 -0.012300 5 Br -0.000002 0.000004 6 Cl 0.000001 -0.000001 7 Br 6.714304 -0.014907 8 Cl -0.014907 16.871407 Mulliken charges: 1 1 Al 0.616042 2 Al 0.616831 3 Cl -0.263632 4 Cl -0.263659 5 Br -0.144721 6 Cl -0.227561 7 Br -0.115367 8 Cl -0.217933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.616042 2 Al 0.616831 3 Cl -0.263632 4 Cl -0.263659 5 Br -0.144721 6 Cl -0.227561 7 Br -0.115367 8 Cl -0.217933 Electronic spatial extent (au): = 2848.1945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3089 Y= 0.2647 Z= -0.0007 Tot= 0.4068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.8357 YY= -115.9489 ZZ= -105.0424 XY= 1.3782 XZ= -0.0049 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2267 YY= -4.3399 ZZ= 6.5666 XY= 1.3782 XZ= -0.0049 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6574 YYY= -4.0213 ZZZ= -0.0114 XYY= 1.6458 XXY= -3.1531 XXZ= -0.0034 XZZ= 1.3179 YZZ= -1.4690 YYZ= -0.0060 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3294.8025 YYYY= -1523.4334 ZZZZ= -542.3355 XXXY= 232.3992 XXXZ= -0.0273 YYYX= 255.4778 YYYZ= 0.0003 ZZZX= -0.0458 ZZZY= 0.0155 XXYY= -807.2280 XXZZ= -611.3524 YYZZ= -342.6001 XXYZ= 0.0172 YYXZ= -0.0042 ZZXY= 62.9827 N-N= 7.932786996769D+02 E-N=-7.169840653619D+03 KE= 2.329423460096D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4130. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.017167828 -0.023594579 -0.000007102 2 13 0.011214578 0.015432413 0.000027321 3 17 0.001857504 -0.001244169 0.013330118 4 17 0.001909457 -0.001241951 -0.013336698 5 35 0.003351424 0.005701453 -0.000009737 6 17 0.007752940 -0.020220028 -0.000019901 7 35 0.004085087 0.005878089 0.000008462 8 17 -0.013003163 0.019288772 0.000007537 ------------------------------------------------------------------- Cartesian Forces: Max 0.023594579 RMS 0.010579437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023245474 RMS 0.007791729 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 --- 0.00233 0.11011 0.11028 0.11196 0.11231 Eigenvalues --- 0.12158 0.12351 0.12399 0.12400 0.12482 Eigenvalues --- 0.12801 0.12896 0.16484 0.17794 0.18137 Eigenvalues --- 0.20746 0.20746 0.25000 RFO step: Lambda=-1.21672670D-02 EMin= 2.33392054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06321261 RMS(Int)= 0.00041880 Iteration 2 RMS(Cart)= 0.00063794 RMS(Int)= 0.00010877 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00010877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58637 -0.01453 0.00000 -0.11874 -0.11868 4.46769 R2 4.58660 -0.01455 0.00000 -0.11899 -0.11893 4.46766 R3 4.23299 0.00704 0.00000 0.05168 0.05168 4.28467 R4 4.09742 -0.02325 0.00000 -0.10584 -0.10584 3.99158 R5 4.51575 -0.01225 0.00000 -0.09542 -0.09548 4.42027 R6 4.51569 -0.01223 0.00000 -0.09525 -0.09531 4.42038 R7 4.33031 -0.00661 0.00000 -0.05408 -0.05408 4.27622 R8 4.09741 -0.02161 0.00000 -0.09841 -0.09841 3.99900 A1 1.48094 0.00703 0.00000 0.03195 0.03211 1.51306 A2 1.90623 0.00105 0.00000 0.00883 0.00857 1.91480 A3 1.94603 -0.00311 0.00000 -0.01438 -0.01437 1.93166 A4 1.90673 0.00103 0.00000 0.00861 0.00835 1.91508 A5 1.94624 -0.00312 0.00000 -0.01451 -0.01451 1.93173 A6 2.15929 -0.00040 0.00000 -0.00712 -0.00715 2.15214 A7 1.50978 0.00637 0.00000 0.02385 0.02360 1.53337 A8 1.95440 -0.00204 0.00000 -0.00641 -0.00642 1.94798 A9 1.88878 0.00079 0.00000 0.00570 0.00565 1.89443 A10 1.95404 -0.00202 0.00000 -0.00622 -0.00621 1.94782 A11 1.88821 0.00083 0.00000 0.00596 0.00592 1.89413 A12 2.15893 -0.00137 0.00000 -0.01109 -0.01112 2.14781 A13 1.64546 -0.00674 0.00000 -0.02790 -0.02787 1.61759 A14 1.64542 -0.00674 0.00000 -0.02788 -0.02785 1.61757 D1 0.03960 0.00108 0.00000 -0.00004 0.00010 0.03970 D2 -1.85599 -0.00240 0.00000 -0.02014 -0.02034 -1.87633 D3 1.97889 0.00028 0.00000 -0.00408 -0.00411 1.97478 D4 -0.03960 -0.00108 0.00000 0.00004 -0.00010 -0.03970 D5 1.85547 0.00243 0.00000 0.02038 0.02058 1.87605 D6 -1.97868 -0.00029 0.00000 0.00394 0.00398 -1.97471 D7 -0.04013 -0.00109 0.00000 0.00018 0.00005 -0.04009 D8 -2.00000 -0.00132 0.00000 -0.00226 -0.00224 -2.00224 D9 1.84489 0.00189 0.00000 0.01448 0.01450 1.85940 D10 0.04013 0.00109 0.00000 -0.00018 -0.00004 0.04009 D11 2.00035 0.00129 0.00000 0.00205 0.00204 2.00239 D12 -1.84547 -0.00185 0.00000 -0.01420 -0.01422 -1.85969 Item Value Threshold Converged? Maximum Force 0.023245 0.000450 NO RMS Force 0.007792 0.000300 NO Maximum Displacement 0.230222 0.001800 NO RMS Displacement 0.062934 0.001200 NO Predicted change in Energy=-6.561317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.722155 0.461466 0.000169 2 13 0 -1.680374 0.429350 -0.000231 3 17 0 0.004180 0.398423 -1.622798 4 17 0 0.003852 0.398349 1.622766 5 35 0 -2.872886 -1.493811 -0.000175 6 17 0 -2.579308 2.345110 0.000144 7 35 0 2.699682 2.507269 -0.000119 8 17 0 2.814852 -1.346190 0.000139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.402681 0.000000 3 Cl 2.364198 2.339104 0.000000 4 Cl 2.364185 2.339166 3.245564 0.000000 5 Br 4.993746 2.262881 3.806700 3.806550 0.000000 6 Cl 4.695817 2.116180 3.619108 3.618770 3.850130 7 Br 2.267349 4.847953 3.787618 3.787981 6.860186 8 Cl 2.112252 4.833177 3.684762 3.684841 5.689653 6 7 8 6 Cl 0.000000 7 Br 5.281480 0.000000 8 Cl 6.536257 3.855180 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 -1.604402 0.648738 0.000210 2 13 0 1.570314 -0.575769 -0.000189 3 17 0 0.015810 0.074000 -1.622757 4 17 0 0.016143 0.073948 1.622807 5 35 0 3.387815 0.772310 -0.000133 6 17 0 1.699676 -2.687991 0.000186 7 35 0 -3.267275 -0.892601 -0.000077 8 17 0 -1.953734 2.731902 0.000180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6107462 0.2193602 0.1829092 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 810.8744131726 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4185. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.85D-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= 0.999969 0.000003 -0.000006 0.007862 Ang= 0.90 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41367246 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4185. 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 -0.012769766 -0.005787550 -0.000002927 2 13 0.010569747 0.009449727 0.000012264 3 17 0.002036842 -0.000852025 0.006079898 4 17 0.002056341 -0.000851002 -0.006084839 5 35 -0.001019441 -0.001505068 -0.000003855 6 17 0.001933994 -0.006931025 -0.000007700 7 35 0.001139566 0.000175134 0.000004736 8 17 -0.003947284 0.006301809 0.000002422 ------------------------------------------------------------------- Cartesian Forces: Max 0.012769766 RMS 0.004971187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008266398 RMS 0.003576467 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= -8.83D-03 DEPred=-6.56D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 5.0454D-01 8.3909D-01 Trust test= 1.35D+00 RLast= 2.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.06975 0.10800 0.11195 0.11510 Eigenvalues --- 0.12392 0.12622 0.12713 0.12781 0.12824 Eigenvalues --- 0.12907 0.13134 0.16002 0.17130 0.17977 Eigenvalues --- 0.20060 0.20748 0.24800 RFO step: Lambda=-1.24473530D-03 EMin= 2.33327195D-03 Quartic linear search produced a step of 0.63566. Iteration 1 RMS(Cart)= 0.05558944 RMS(Int)= 0.00063773 Iteration 2 RMS(Cart)= 0.00064533 RMS(Int)= 0.00025111 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00025111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46769 -0.00825 -0.07544 -0.03922 -0.11450 4.35319 R2 4.46766 -0.00827 -0.07560 -0.03924 -0.11468 4.35298 R3 4.28467 0.00065 0.03285 -0.02605 0.00681 4.29147 R4 3.99158 -0.00743 -0.06728 0.00647 -0.06081 3.93077 R5 4.42027 -0.00571 -0.06069 -0.01566 -0.07651 4.34375 R6 4.42038 -0.00571 -0.06058 -0.01568 -0.07642 4.34396 R7 4.27622 0.00181 -0.03438 0.06368 0.02930 4.30553 R8 3.99900 -0.00709 -0.06256 0.00459 -0.05797 3.94103 A1 1.51306 0.00531 0.02041 0.02291 0.04376 1.55681 A2 1.91480 0.00047 0.00545 0.00196 0.00684 1.92164 A3 1.93166 -0.00176 -0.00914 -0.00340 -0.01260 1.91906 A4 1.91508 0.00046 0.00531 0.00192 0.00665 1.92174 A5 1.93173 -0.00176 -0.00922 -0.00340 -0.01269 1.91904 A6 2.15214 -0.00079 -0.00455 -0.00949 -0.01416 2.13798 A7 1.53337 0.00435 0.01500 0.01329 0.02763 1.56100 A8 1.94798 -0.00149 -0.00408 -0.00582 -0.00985 1.93813 A9 1.89443 0.00076 0.00359 0.00672 0.01017 1.90460 A10 1.94782 -0.00148 -0.00395 -0.00580 -0.00970 1.93813 A11 1.89413 0.00077 0.00376 0.00677 0.01040 1.90453 A12 2.14781 -0.00117 -0.00707 -0.00813 -0.01525 2.13256 A13 1.61759 -0.00486 -0.01771 -0.01785 -0.03548 1.58211 A14 1.61757 -0.00486 -0.01770 -0.01784 -0.03546 1.58211 D1 0.03970 0.00071 0.00006 -0.00621 -0.00586 0.03384 D2 -1.87633 -0.00172 -0.01293 -0.01662 -0.02996 -1.90629 D3 1.97478 0.00071 -0.00261 -0.00139 -0.00402 1.97076 D4 -0.03970 -0.00071 -0.00006 0.00621 0.00586 -0.03384 D5 1.87605 0.00173 0.01308 0.01667 0.03015 1.90621 D6 -1.97471 -0.00071 0.00253 0.00138 0.00393 -1.97078 D7 -0.04009 -0.00070 0.00003 0.00644 0.00618 -0.03391 D8 -2.00224 -0.00071 -0.00142 0.00795 0.00660 -1.99563 D9 1.85940 0.00166 0.00922 0.01865 0.02795 1.88734 D10 0.04009 0.00070 -0.00003 -0.00644 -0.00618 0.03391 D11 2.00239 0.00070 0.00129 -0.00797 -0.00675 1.99564 D12 -1.85969 -0.00164 -0.00904 -0.01859 -0.02772 -1.88741 Item Value Threshold Converged? Maximum Force 0.008266 0.000450 NO RMS Force 0.003576 0.000300 NO Maximum Displacement 0.204273 0.001800 NO RMS Displacement 0.055426 0.001200 NO Predicted change in Energy=-2.666274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.654516 0.464895 0.000088 2 13 0 -1.618031 0.442645 -0.000111 3 17 0 0.015096 0.414797 -1.617441 4 17 0 0.015052 0.414742 1.617416 5 35 0 -2.802939 -1.503387 -0.000182 6 17 0 -2.547830 2.309408 -0.000015 7 35 0 2.689535 2.486269 0.000020 8 17 0 2.706755 -1.329403 0.000120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.272623 0.000000 3 Cl 2.303608 2.298616 0.000000 4 Cl 2.303499 2.298724 3.234856 0.000000 5 Br 4.872683 2.278386 3.773099 3.773184 0.000000 6 Cl 4.589329 2.085505 3.574102 3.574102 3.821320 7 Br 2.270950 4.767759 3.749640 3.749673 6.788565 8 Cl 2.080075 4.673749 3.592181 3.592067 5.512440 6 7 8 6 Cl 0.000000 7 Br 5.240350 0.000000 8 Cl 6.391526 3.815711 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 -1.528010 0.638979 0.000116 2 13 0 1.503040 -0.595039 -0.000083 3 17 0 0.005362 0.056759 -1.617413 4 17 0 0.005423 0.056793 1.617444 5 35 0 3.343452 0.748065 -0.000154 6 17 0 1.646156 -2.675628 0.000013 7 35 0 -3.258868 -0.831172 0.000048 8 17 0 -1.811991 2.699578 0.000148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6264481 0.2258467 0.1886784 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 824.8851762320 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000002 -0.000005 0.006980 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41607863 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4236. 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 -0.005091591 0.003045503 -0.000005181 2 13 0.002497761 -0.002361110 0.000005327 3 17 0.000333347 -0.000492082 -0.001122463 4 17 0.000321653 -0.000491377 0.001122257 5 35 0.000638723 0.001010722 0.000000600 6 17 -0.002099298 0.002262135 -0.000000196 7 35 0.000920490 0.000567834 0.000000554 8 17 0.002478917 -0.003541626 -0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.005091591 RMS 0.001837598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004308868 RMS 0.001206283 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= -2.41D-03 DEPred=-2.67D-03 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 8.4853D-01 7.0981D-01 Trust test= 9.02D-01 RLast= 2.37D-01 DXMaxT set to 7.10D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.07485 0.10416 0.11192 0.11508 Eigenvalues --- 0.12471 0.12752 0.12797 0.13273 0.13295 Eigenvalues --- 0.13317 0.13467 0.15525 0.16737 0.17783 Eigenvalues --- 0.20715 0.22149 0.25525 RFO step: Lambda=-2.81721886D-04 EMin= 2.32229786D-03 Quartic linear search produced a step of -0.00318. Iteration 1 RMS(Cart)= 0.04184843 RMS(Int)= 0.00059064 Iteration 2 RMS(Cart)= 0.00065197 RMS(Int)= 0.00008725 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35319 -0.00030 0.00036 -0.00835 -0.00798 4.34520 R2 4.35298 -0.00029 0.00036 -0.00829 -0.00792 4.34506 R3 4.29147 0.00093 -0.00002 0.00900 0.00898 4.30045 R4 3.93077 0.00431 0.00019 0.01614 0.01634 3.94711 R5 4.34375 0.00012 0.00024 -0.00342 -0.00318 4.34058 R6 4.34396 0.00012 0.00024 -0.00348 -0.00324 4.34072 R7 4.30553 -0.00120 -0.00009 -0.01173 -0.01182 4.29371 R8 3.94103 0.00296 0.00018 0.01003 0.01022 3.95125 A1 1.55681 0.00177 -0.00014 0.01073 0.01037 1.56718 A2 1.92164 0.00029 -0.00002 0.00211 0.00210 1.92375 A3 1.91906 -0.00034 0.00004 -0.00126 -0.00119 1.91787 A4 1.92174 0.00029 -0.00002 0.00209 0.00208 1.92382 A5 1.91904 -0.00034 0.00004 -0.00124 -0.00117 1.91787 A6 2.13798 -0.00088 0.00004 -0.00708 -0.00705 2.13093 A7 1.56100 0.00158 -0.00009 0.00856 0.00823 1.56924 A8 1.93813 -0.00074 0.00003 -0.00455 -0.00448 1.93365 A9 1.90460 0.00070 -0.00003 0.00571 0.00569 1.91029 A10 1.93813 -0.00074 0.00003 -0.00455 -0.00448 1.93364 A11 1.90453 0.00070 -0.00003 0.00573 0.00571 1.91024 A12 2.13256 -0.00079 0.00005 -0.00633 -0.00628 2.12627 A13 1.58211 -0.00169 0.00011 -0.00858 -0.00873 1.57338 A14 1.58211 -0.00169 0.00011 -0.00858 -0.00873 1.57338 D1 0.03384 0.00032 0.00002 -0.03137 -0.03135 0.00249 D2 -1.90629 -0.00071 0.00010 -0.03803 -0.03792 -1.94421 D3 1.97076 0.00059 0.00001 -0.02875 -0.02877 1.94199 D4 -0.03384 -0.00032 -0.00002 0.03137 0.03135 -0.00249 D5 1.90621 0.00071 -0.00010 0.03805 0.03794 1.94415 D6 -1.97078 -0.00059 -0.00001 0.02876 0.02878 -1.94200 D7 -0.03391 -0.00032 -0.00002 0.03147 0.03142 -0.00249 D8 -1.99563 -0.00006 -0.00002 0.03354 0.03356 -1.96208 D9 1.88734 0.00109 -0.00009 0.04137 0.04127 1.92861 D10 0.03391 0.00032 0.00002 -0.03147 -0.03142 0.00249 D11 1.99564 0.00006 0.00002 -0.03354 -0.03355 1.96208 D12 -1.88741 -0.00109 0.00009 -0.04135 -0.04125 -1.92866 Item Value Threshold Converged? Maximum Force 0.004309 0.000450 NO RMS Force 0.001206 0.000300 NO Maximum Displacement 0.113703 0.001800 NO RMS Displacement 0.042035 0.001200 NO Predicted change in Energy=-1.428391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.642885 0.467761 0.000078 2 13 0 -1.611342 0.448455 -0.000100 3 17 0 0.014149 0.455258 -1.622951 4 17 0 0.014080 0.455209 1.622928 5 35 0 -2.742770 -1.521939 -0.000161 6 17 0 -2.602893 2.289306 -0.000034 7 35 0 2.738149 2.462559 0.000041 8 17 0 2.659894 -1.356642 0.000094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.254284 0.000000 3 Cl 2.299383 2.296935 0.000000 4 Cl 2.299306 2.297011 3.245879 0.000000 5 Br 4.815898 2.272132 3.760765 3.760818 0.000000 6 Cl 4.620028 2.090911 3.584201 3.584196 3.813812 7 Br 2.275703 4.793192 3.752804 3.752835 6.776186 8 Cl 2.088720 4.637006 3.594054 3.593985 5.405192 6 7 8 6 Cl 0.000000 7 Br 5.343851 0.000000 8 Cl 6.402332 3.820002 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 -1.509611 0.621498 0.000101 2 13 0 1.504425 -0.605675 -0.000076 3 17 0 -0.000003 0.009924 -1.622927 4 17 0 0.000079 0.009942 1.622951 5 35 0 3.303614 0.781949 -0.000138 6 17 0 1.716262 -2.685827 -0.000011 7 35 0 -3.284724 -0.802510 0.000065 8 17 0 -1.751263 2.696192 0.000118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6245580 0.2265563 0.1891774 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 824.6375396069 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.65D-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 -0.000494 Ang= -0.06 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626094 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. 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 -0.001608285 0.001783395 -0.000004065 2 13 0.001184121 0.000191765 0.000003838 3 17 0.000232320 -0.000333800 -0.000704827 4 17 0.000224551 -0.000333360 0.000704922 5 35 -0.000273421 -0.000469927 0.000000299 6 17 -0.000885264 0.000785380 -0.000000279 7 35 0.000186047 -0.000414951 0.000000566 8 17 0.000939931 -0.001208502 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001783395 RMS 0.000729541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001511658 RMS 0.000486652 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= -1.82D-04 DEPred=-1.43D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.1938D+00 3.7231D-01 Trust test= 1.28D+00 RLast= 1.24D-01 DXMaxT set to 7.10D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.06985 0.10204 0.11195 0.11781 Eigenvalues --- 0.12274 0.12800 0.12972 0.13417 0.13431 Eigenvalues --- 0.13465 0.13555 0.14286 0.16591 0.17713 Eigenvalues --- 0.19593 0.20736 0.23396 RFO step: Lambda=-2.93109378D-05 EMin= 2.35872495D-03 Quartic linear search produced a step of 0.42458. Iteration 1 RMS(Cart)= 0.01373081 RMS(Int)= 0.00008837 Iteration 2 RMS(Cart)= 0.00008343 RMS(Int)= 0.00004163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34520 0.00001 -0.00339 0.00012 -0.00327 4.34194 R2 4.34506 0.00002 -0.00336 0.00017 -0.00320 4.34186 R3 4.30045 -0.00027 0.00381 -0.00471 -0.00090 4.29956 R4 3.94711 0.00151 0.00694 0.00226 0.00919 3.95630 R5 4.34058 0.00030 -0.00135 0.00233 0.00098 4.34156 R6 4.34072 0.00030 -0.00137 0.00229 0.00091 4.34163 R7 4.29371 0.00055 -0.00502 0.00931 0.00429 4.29800 R8 3.95125 0.00111 0.00434 0.00175 0.00609 3.95734 A1 1.56718 0.00071 0.00440 0.00248 0.00678 1.57396 A2 1.92375 0.00026 0.00089 0.00169 0.00258 1.92632 A3 1.91787 -0.00013 -0.00050 -0.00027 -0.00076 1.91711 A4 1.92382 0.00026 0.00088 0.00168 0.00255 1.92637 A5 1.91787 -0.00013 -0.00050 -0.00027 -0.00075 1.91712 A6 2.13093 -0.00059 -0.00299 -0.00352 -0.00652 2.12441 A7 1.56924 0.00058 0.00350 0.00149 0.00486 1.57410 A8 1.93365 -0.00034 -0.00190 -0.00141 -0.00329 1.93036 A9 1.91029 0.00038 0.00242 0.00214 0.00454 1.91483 A10 1.93364 -0.00034 -0.00190 -0.00141 -0.00330 1.93035 A11 1.91024 0.00038 0.00242 0.00215 0.00456 1.91480 A12 2.12627 -0.00038 -0.00267 -0.00191 -0.00457 2.12170 A13 1.57338 -0.00065 -0.00371 -0.00200 -0.00583 1.56755 A14 1.57338 -0.00065 -0.00371 -0.00200 -0.00583 1.56755 D1 0.00249 0.00021 -0.01331 0.00630 -0.00700 -0.00451 D2 -1.94421 -0.00038 -0.01610 0.00328 -0.01282 -1.95703 D3 1.94199 0.00033 -0.01221 0.00694 -0.00529 1.93671 D4 -0.00249 -0.00021 0.01331 -0.00630 0.00700 0.00451 D5 1.94415 0.00039 0.01611 -0.00327 0.01285 1.95699 D6 -1.94200 -0.00033 0.01222 -0.00693 0.00530 -1.93670 D7 -0.00249 -0.00021 0.01334 -0.00631 0.00700 0.00451 D8 -1.96208 -0.00003 0.01425 -0.00518 0.00909 -1.95299 D9 1.92861 0.00046 0.01752 -0.00317 0.01435 1.94296 D10 0.00249 0.00021 -0.01334 0.00631 -0.00700 -0.00451 D11 1.96208 0.00004 -0.01425 0.00518 -0.00908 1.95300 D12 -1.92866 -0.00046 -0.01751 0.00318 -0.01434 -1.94300 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.038756 0.001800 NO RMS Displacement 0.013765 0.001200 NO Predicted change in Energy=-3.232650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.636612 0.470056 0.000066 2 13 0 -1.607303 0.452853 -0.000089 3 17 0 0.014562 0.466652 -1.627251 4 17 0 0.014464 0.466611 1.627228 5 35 0 -2.724139 -1.528455 -0.000139 6 17 0 -2.623401 2.283955 -0.000053 7 35 0 2.754294 2.451837 0.000064 8 17 0 2.647066 -1.363542 0.000070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243961 0.000000 3 Cl 2.297654 2.297454 0.000000 4 Cl 2.297615 2.297494 3.254479 0.000000 5 Br 4.796894 2.274402 3.758780 3.758797 0.000000 6 Cl 4.630112 2.094132 3.592940 3.592925 3.813741 7 Br 2.275229 4.797860 3.754362 3.754391 6.771702 8 Cl 2.093585 4.625899 3.595533 3.595510 5.373735 6 7 8 6 Cl 0.000000 7 Br 5.380315 0.000000 8 Cl 6.409528 3.816885 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 -1.502635 0.611801 0.000084 2 13 0 1.502531 -0.609778 -0.000071 3 17 0 -0.001950 -0.003828 -1.627232 4 17 0 -0.001843 -0.003828 1.627246 5 35 0 3.290735 0.795652 -0.000121 6 17 0 1.743265 -2.690028 -0.000034 7 35 0 -3.291801 -0.793742 0.000082 8 17 0 -1.737199 2.692205 0.000089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6234661 0.2266798 0.1893016 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 824.1951105023 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.60D-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 -0.000555 Ang= -0.06 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41629608 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.000014859 0.000289546 -0.000002325 2 13 -0.000098797 0.000308330 0.000002244 3 17 0.000001500 -0.000149318 -0.000123411 4 17 -0.000001511 -0.000149115 0.000123395 5 35 -0.000006182 -0.000022450 -0.000000033 6 17 -0.000065294 -0.000100720 -0.000000391 7 35 0.000068035 -0.000197878 0.000000515 8 17 0.000087389 0.000021606 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308330 RMS 0.000117390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244771 RMS 0.000101574 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= -3.51D-05 DEPred=-3.23D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 1.1938D+00 1.1999D-01 Trust test= 1.09D+00 RLast= 4.00D-02 DXMaxT set to 7.10D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00242 0.06863 0.09850 0.11088 0.11194 Eigenvalues --- 0.11851 0.12585 0.12788 0.13511 0.13522 Eigenvalues --- 0.13577 0.13604 0.13845 0.16515 0.17634 Eigenvalues --- 0.20416 0.20731 0.24595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.66641289D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09873 -0.09873 Iteration 1 RMS(Cart)= 0.00267227 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34194 0.00010 -0.00032 0.00099 0.00066 4.34260 R2 4.34186 0.00011 -0.00032 0.00100 0.00069 4.34255 R3 4.29956 -0.00014 -0.00009 -0.00088 -0.00097 4.29859 R4 3.95630 0.00002 0.00091 -0.00018 0.00072 3.95703 R5 4.34156 0.00010 0.00010 0.00083 0.00093 4.34249 R6 4.34163 0.00010 0.00009 0.00082 0.00091 4.34254 R7 4.29800 0.00002 0.00042 -0.00042 0.00001 4.29800 R8 3.95734 -0.00006 0.00060 -0.00052 0.00008 3.95742 A1 1.57396 -0.00003 0.00067 -0.00027 0.00040 1.57436 A2 1.92632 0.00018 0.00025 0.00092 0.00117 1.92749 A3 1.91711 -0.00001 -0.00008 -0.00001 -0.00009 1.91702 A4 1.92637 0.00018 0.00025 0.00091 0.00116 1.92753 A5 1.91712 -0.00001 -0.00007 -0.00001 -0.00009 1.91703 A6 2.12441 -0.00024 -0.00064 -0.00123 -0.00187 2.12254 A7 1.57410 -0.00003 0.00048 -0.00019 0.00029 1.57438 A8 1.93036 -0.00008 -0.00032 -0.00049 -0.00081 1.92955 A9 1.91483 0.00016 0.00045 0.00082 0.00127 1.91610 A10 1.93035 -0.00008 -0.00033 -0.00049 -0.00081 1.92954 A11 1.91480 0.00016 0.00045 0.00083 0.00128 1.91607 A12 2.12170 -0.00010 -0.00045 -0.00040 -0.00085 2.12084 A13 1.56755 0.00003 -0.00058 0.00025 -0.00033 1.56722 A14 1.56755 0.00003 -0.00058 0.00025 -0.00033 1.56722 D1 -0.00451 0.00009 -0.00069 0.00416 0.00347 -0.00103 D2 -1.95703 -0.00011 -0.00127 0.00316 0.00189 -1.95515 D3 1.93671 0.00007 -0.00052 0.00405 0.00353 1.94023 D4 0.00451 -0.00009 0.00069 -0.00416 -0.00347 0.00103 D5 1.95699 0.00011 0.00127 -0.00314 -0.00188 1.95512 D6 -1.93670 -0.00007 0.00052 -0.00405 -0.00353 -1.94022 D7 0.00451 -0.00009 0.00069 -0.00416 -0.00347 0.00103 D8 -1.95299 0.00002 0.00090 -0.00349 -0.00259 -1.95558 D9 1.94296 0.00008 0.00142 -0.00323 -0.00181 1.94115 D10 -0.00451 0.00009 -0.00069 0.00416 0.00347 -0.00103 D11 1.95300 -0.00002 -0.00090 0.00349 0.00259 1.95559 D12 -1.94300 -0.00008 -0.00142 0.00324 0.00182 -1.94118 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.008058 0.001800 NO RMS Displacement 0.002673 0.001200 NO Predicted change in Energy=-1.468153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.636425 0.470336 0.000059 2 13 0 -1.607546 0.453499 -0.000084 3 17 0 0.014463 0.463123 -1.627828 4 17 0 0.014358 0.463084 1.627804 5 35 0 -2.727189 -1.526229 -0.000132 6 17 0 -2.622635 2.285210 -0.000061 7 35 0 2.752949 2.452182 0.000074 8 17 0 2.651330 -1.361239 0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244015 0.000000 3 Cl 2.298005 2.297947 0.000000 4 Cl 2.297979 2.297973 3.255632 0.000000 5 Br 4.798688 2.274406 3.758134 3.758141 0.000000 6 Cl 4.629618 2.094176 3.594985 3.594971 3.812873 7 Br 2.274717 4.796734 3.755759 3.755782 6.771977 8 Cl 2.093968 4.629395 3.596025 3.596014 5.381049 6 7 8 6 Cl 0.000000 7 Br 5.378177 0.000000 8 Cl 6.411810 3.814775 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 -1.503335 0.610837 0.000075 2 13 0 1.502600 -0.608994 -0.000067 3 17 0 -0.000848 -0.000184 -1.627811 4 17 0 -0.000737 -0.000188 1.627820 5 35 0 3.291811 0.795159 -0.000115 6 17 0 1.743628 -2.689253 -0.000044 7 35 0 -3.290469 -0.796463 0.000091 8 17 0 -1.744244 2.690900 0.000080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6234975 0.2265817 0.1892547 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 824.0422827670 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.60D-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 -0.000289 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629796 A.U. after 7 cycles NFock= 7 Conv=0.49D-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 0.000032648 0.000018166 -0.000001539 2 13 -0.000077696 0.000224582 0.000001602 3 17 -0.000008020 -0.000065609 0.000034878 4 17 -0.000009624 -0.000065487 -0.000034967 5 35 -0.000016013 -0.000038254 -0.000000105 6 17 0.000015149 -0.000107299 -0.000000344 7 35 0.000065952 -0.000056243 0.000000395 8 17 -0.000002395 0.000090143 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224582 RMS 0.000063957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128431 RMS 0.000058769 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= -1.88D-06 DEPred=-1.47D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.1938D+00 3.2352D-02 Trust test= 1.28D+00 RLast= 1.08D-02 DXMaxT set to 7.10D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.06199 0.08257 0.10370 0.11193 Eigenvalues --- 0.12021 0.12535 0.12788 0.13523 0.13528 Eigenvalues --- 0.13590 0.13603 0.13758 0.16405 0.17590 Eigenvalues --- 0.20715 0.20733 0.24515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.24915314D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61898 -0.65928 0.04030 Iteration 1 RMS(Cart)= 0.00113057 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34260 0.00002 0.00054 -0.00025 0.00029 4.34289 R2 4.34255 0.00003 0.00056 -0.00024 0.00031 4.34286 R3 4.29859 -0.00001 -0.00056 0.00033 -0.00023 4.29836 R4 3.95703 -0.00008 0.00008 -0.00027 -0.00019 3.95684 R5 4.34249 0.00001 0.00054 -0.00017 0.00036 4.34285 R6 4.34254 0.00001 0.00052 -0.00019 0.00034 4.34288 R7 4.29800 0.00004 -0.00017 0.00068 0.00052 4.29852 R8 3.95742 -0.00010 -0.00019 -0.00036 -0.00056 3.95686 A1 1.57436 -0.00009 -0.00003 -0.00024 -0.00027 1.57409 A2 1.92749 0.00011 0.00062 0.00048 0.00110 1.92859 A3 1.91702 0.00001 -0.00002 0.00002 -0.00001 1.91702 A4 1.92753 0.00010 0.00061 0.00047 0.00108 1.92861 A5 1.91703 0.00001 -0.00002 0.00001 -0.00001 1.91702 A6 2.12254 -0.00013 -0.00090 -0.00061 -0.00150 2.12104 A7 1.57438 -0.00008 -0.00002 -0.00027 -0.00029 1.57409 A8 1.92955 -0.00003 -0.00037 -0.00018 -0.00055 1.92900 A9 1.91610 0.00008 0.00060 0.00035 0.00095 1.91705 A10 1.92954 -0.00003 -0.00037 -0.00018 -0.00055 1.92899 A11 1.91607 0.00008 0.00061 0.00036 0.00096 1.91704 A12 2.12084 -0.00003 -0.00034 -0.00010 -0.00045 2.12040 A13 1.56722 0.00008 0.00003 0.00025 0.00028 1.56750 A14 1.56722 0.00008 0.00003 0.00025 0.00028 1.56750 D1 -0.00103 0.00004 0.00243 -0.00103 0.00140 0.00037 D2 -1.95515 -0.00005 0.00169 -0.00151 0.00018 -1.95497 D3 1.94023 0.00002 0.00240 -0.00111 0.00129 1.94152 D4 0.00103 -0.00004 -0.00243 0.00103 -0.00140 -0.00037 D5 1.95512 0.00005 -0.00168 0.00152 -0.00016 1.95495 D6 -1.94022 -0.00002 -0.00240 0.00110 -0.00129 -1.94152 D7 0.00103 -0.00004 -0.00243 0.00103 -0.00140 -0.00037 D8 -1.95558 0.00002 -0.00197 0.00136 -0.00060 -1.95619 D9 1.94115 0.00002 -0.00170 0.00136 -0.00035 1.94080 D10 -0.00103 0.00004 0.00243 -0.00103 0.00140 0.00037 D11 1.95559 -0.00002 0.00197 -0.00137 0.00060 1.95619 D12 -1.94118 -0.00002 0.00171 -0.00135 0.00036 -1.94082 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002983 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-4.983343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.636530 0.470684 0.000050 2 13 0 -1.608143 0.454097 -0.000076 3 17 0 0.014245 0.461984 -1.627723 4 17 0 0.014138 0.461948 1.627697 5 35 0 -2.728208 -1.525706 -0.000125 6 17 0 -2.623643 2.285245 -0.000071 7 35 0 2.754325 2.451675 0.000086 8 17 0 2.652908 -1.359959 0.000057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244716 0.000000 3 Cl 2.298158 2.298139 0.000000 4 Cl 2.298144 2.298152 3.255420 0.000000 5 Br 4.799636 2.274679 3.757796 3.757797 0.000000 6 Cl 4.630518 2.093882 3.596107 3.596099 3.812385 7 Br 2.274596 4.798067 3.757216 3.757227 6.773310 8 Cl 2.093867 4.631130 3.596066 3.596063 5.383668 6 7 8 6 Cl 0.000000 7 Br 5.380542 0.000000 8 Cl 6.413229 3.812983 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 -1.503825 0.609779 0.000064 2 13 0 1.503262 -0.609077 -0.000061 3 17 0 -0.000174 0.000747 -1.627708 4 17 0 -0.000062 0.000740 1.627712 5 35 0 3.292203 0.795862 -0.000111 6 17 0 1.745903 -2.688852 -0.000056 7 35 0 -3.291119 -0.797121 0.000101 8 17 0 -1.747471 2.689422 0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236817 0.2264515 0.1891774 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 823.9695261539 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.000190 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629854 A.U. after 7 cycles NFock= 7 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 0.000006600 -0.000030763 -0.000000774 2 13 -0.000035402 0.000027749 0.000000877 3 17 -0.000005606 -0.000006145 0.000059552 4 17 -0.000006289 -0.000006100 -0.000059637 5 35 0.000006444 0.000012196 -0.000000094 6 17 0.000014913 -0.000025556 -0.000000203 7 35 0.000024777 -0.000005166 0.000000203 8 17 -0.000005438 0.000033785 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059637 RMS 0.000023400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056106 RMS 0.000024001 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= -5.79D-07 DEPred=-4.98D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.57D-03 DXMaxT set to 7.10D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00254 0.05845 0.07922 0.10319 0.11193 Eigenvalues --- 0.12091 0.12519 0.12788 0.13524 0.13524 Eigenvalues --- 0.13593 0.13595 0.13723 0.15964 0.17463 Eigenvalues --- 0.18942 0.20735 0.21673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.99051100D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48713 -0.67997 0.18421 0.00864 Iteration 1 RMS(Cart)= 0.00064183 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34289 -0.00001 0.00004 -0.00008 -0.00004 4.34285 R2 4.34286 -0.00001 0.00005 -0.00007 -0.00003 4.34284 R3 4.29836 0.00001 0.00008 -0.00008 0.00000 4.29836 R4 3.95684 -0.00003 -0.00031 0.00011 -0.00020 3.95664 R5 4.34285 -0.00002 -0.00001 -0.00006 -0.00007 4.34278 R6 4.34288 -0.00002 -0.00002 -0.00007 -0.00008 4.34279 R7 4.29852 -0.00001 0.00021 -0.00029 -0.00007 4.29845 R8 3.95686 -0.00003 -0.00034 0.00010 -0.00024 3.95663 A1 1.57409 -0.00006 -0.00027 -0.00010 -0.00037 1.57372 A2 1.92859 0.00003 0.00029 0.00006 0.00034 1.92893 A3 1.91702 0.00002 0.00002 0.00007 0.00009 1.91711 A4 1.92861 0.00003 0.00028 0.00005 0.00033 1.92894 A5 1.91702 0.00002 0.00002 0.00007 0.00009 1.91711 A6 2.12104 -0.00004 -0.00032 -0.00013 -0.00045 2.12059 A7 1.57409 -0.00005 -0.00024 -0.00011 -0.00035 1.57374 A8 1.92900 0.00000 -0.00008 -0.00001 -0.00009 1.92890 A9 1.91705 0.00002 0.00018 0.00004 0.00022 1.91727 A10 1.92899 0.00000 -0.00008 -0.00001 -0.00009 1.92890 A11 1.91704 0.00002 0.00018 0.00004 0.00023 1.91726 A12 2.12040 0.00000 -0.00001 0.00001 -0.00001 2.12039 A13 1.56750 0.00005 0.00025 0.00011 0.00036 1.56786 A14 1.56750 0.00005 0.00025 0.00011 0.00036 1.56786 D1 0.00037 0.00000 0.00007 -0.00027 -0.00020 0.00017 D2 -1.95497 -0.00001 -0.00017 -0.00030 -0.00046 -1.95543 D3 1.94152 0.00000 -0.00001 -0.00023 -0.00023 1.94129 D4 -0.00037 0.00000 -0.00007 0.00027 0.00020 -0.00017 D5 1.95495 0.00001 0.00017 0.00030 0.00047 1.95543 D6 -1.94152 0.00000 0.00001 0.00023 0.00023 -1.94129 D7 -0.00037 0.00000 -0.00007 0.00027 0.00020 -0.00017 D8 -1.95619 0.00001 0.00013 0.00032 0.00045 -1.95574 D9 1.94080 -0.00001 0.00006 0.00028 0.00034 1.94114 D10 0.00037 0.00000 0.00007 -0.00027 -0.00020 0.00017 D11 1.95619 -0.00001 -0.00013 -0.00033 -0.00045 1.95574 D12 -1.94082 0.00001 -0.00005 -0.00028 -0.00033 -1.94115 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002411 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-6.448811D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.636683 0.470797 0.000045 2 13 0 -1.608533 0.454251 -0.000071 3 17 0 0.014107 0.462345 -1.627411 4 17 0 0.014002 0.462310 1.627386 5 35 0 -2.727855 -1.525927 -0.000123 6 17 0 -2.624649 2.284912 -0.000076 7 35 0 2.755601 2.451152 0.000092 8 17 0 2.652796 -1.359873 0.000055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245258 0.000000 3 Cl 2.298138 2.298100 0.000000 4 Cl 2.298131 2.298108 3.254797 0.000000 5 Br 4.799594 2.274640 3.757613 3.757613 0.000000 6 Cl 4.631411 2.093756 3.596249 3.596246 3.812236 7 Br 2.274596 4.799299 3.757646 3.757651 6.773880 8 Cl 2.093761 4.631411 3.596082 3.596080 5.383213 6 7 8 6 Cl 0.000000 7 Br 5.382817 0.000000 8 Cl 6.413727 3.812412 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 -1.503974 0.609330 0.000059 2 13 0 1.503803 -0.609267 -0.000058 3 17 0 -0.000047 0.000209 -1.627398 4 17 0 0.000063 0.000201 1.627399 5 35 0 3.291965 0.796601 -0.000110 6 17 0 1.747549 -2.688786 -0.000062 7 35 0 -3.291829 -0.796857 0.000106 8 17 0 -1.747713 2.688856 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237889 0.2264047 0.1891445 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 823.9651452082 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.000064 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629861 A.U. after 6 cycles NFock= 6 Conv=0.41D-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 -0.000016065 -0.000012086 -0.000000416 2 13 0.000001668 -0.000007874 0.000000477 3 17 0.000001129 0.000004751 0.000016380 4 17 0.000000716 0.000004767 -0.000016427 5 35 -0.000003797 0.000002785 -0.000000051 6 17 0.000001877 0.000008620 -0.000000097 7 35 0.000009493 0.000002364 0.000000091 8 17 0.000004981 -0.000003327 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016427 RMS 0.000007321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010878 RMS 0.000005650 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.78D-08 DEPred=-6.45D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.59D-03 DXMaxT set to 7.10D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00256 0.05786 0.08250 0.10297 0.11193 Eigenvalues --- 0.12158 0.12602 0.12643 0.12790 0.13519 Eigenvalues --- 0.13521 0.13590 0.13591 0.14015 0.16812 Eigenvalues --- 0.18963 0.20738 0.21605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.28305 -0.32693 0.01861 0.03092 -0.00564 Iteration 1 RMS(Cart)= 0.00017511 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34285 -0.00001 -0.00006 -0.00001 -0.00007 4.34278 R2 4.34284 -0.00001 -0.00006 -0.00001 -0.00006 4.34277 R3 4.29836 0.00001 0.00003 0.00004 0.00007 4.29843 R4 3.95664 0.00000 -0.00001 0.00003 0.00001 3.95665 R5 4.34278 -0.00001 -0.00005 0.00001 -0.00004 4.34273 R6 4.34279 -0.00001 -0.00006 0.00001 -0.00005 4.34274 R7 4.29845 0.00000 -0.00002 0.00003 0.00001 4.29846 R8 3.95663 0.00000 -0.00001 0.00003 0.00002 3.95664 A1 1.57372 -0.00001 -0.00006 -0.00001 -0.00008 1.57364 A2 1.92893 0.00000 0.00003 0.00000 0.00003 1.92897 A3 1.91711 0.00001 0.00002 0.00004 0.00006 1.91717 A4 1.92894 0.00000 0.00003 0.00000 0.00003 1.92897 A5 1.91711 0.00001 0.00002 0.00003 0.00006 1.91717 A6 2.12059 -0.00001 -0.00005 -0.00004 -0.00009 2.12049 A7 1.57374 -0.00001 -0.00007 -0.00002 -0.00008 1.57366 A8 1.92890 0.00001 0.00000 0.00002 0.00002 1.92893 A9 1.91727 0.00000 0.00001 -0.00002 -0.00001 1.91726 A10 1.92890 0.00001 0.00000 0.00002 0.00003 1.92893 A11 1.91726 0.00000 0.00002 -0.00002 0.00000 1.91726 A12 2.12039 0.00000 0.00001 0.00000 0.00002 2.12041 A13 1.56786 0.00001 0.00006 0.00002 0.00008 1.56794 A14 1.56786 0.00001 0.00006 0.00002 0.00008 1.56794 D1 0.00017 0.00000 -0.00025 0.00009 -0.00016 0.00001 D2 -1.95543 0.00000 -0.00026 0.00009 -0.00017 -1.95560 D3 1.94129 0.00000 -0.00024 0.00012 -0.00012 1.94117 D4 -0.00017 0.00000 0.00025 -0.00009 0.00016 -0.00001 D5 1.95543 0.00000 0.00026 -0.00009 0.00017 1.95560 D6 -1.94129 0.00000 0.00024 -0.00012 0.00012 -1.94117 D7 -0.00017 0.00000 0.00025 -0.00009 0.00016 -0.00001 D8 -1.95574 0.00000 0.00027 -0.00011 0.00016 -1.95557 D9 1.94114 0.00000 0.00024 -0.00012 0.00012 1.94126 D10 0.00017 0.00000 -0.00025 0.00009 -0.00016 0.00001 D11 1.95574 0.00000 -0.00027 0.00011 -0.00016 1.95558 D12 -1.94115 0.00000 -0.00024 0.00012 -0.00012 -1.94127 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-3.837277D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2981 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,5) 2.2746 -DE/DX = 0.0 ! ! R8 R(2,6) 2.0938 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1674 -DE/DX = 0.0 ! ! A2 A(3,1,7) 110.5198 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8423 -DE/DX = 0.0 ! ! A4 A(4,1,7) 110.5202 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.8425 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.5007 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1689 -DE/DX = 0.0 ! ! A8 A(3,2,5) 110.5181 -DE/DX = 0.0 ! ! A9 A(3,2,6) 109.8516 -DE/DX = 0.0 ! ! A10 A(4,2,5) 110.5178 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.8511 -DE/DX = 0.0 ! ! A12 A(5,2,6) 121.4894 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8318 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8318 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0098 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) -112.0381 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 111.2277 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0098 -DE/DX = 0.0 ! ! D5 D(7,1,4,2) 112.0377 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -111.2275 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0098 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -112.0554 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 111.2193 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0098 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 112.0556 -DE/DX = 0.0 ! ! D12 D(6,2,4,1) -111.2197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.636683 0.470797 0.000045 2 13 0 -1.608533 0.454251 -0.000071 3 17 0 0.014107 0.462345 -1.627411 4 17 0 0.014002 0.462310 1.627386 5 35 0 -2.727855 -1.525927 -0.000123 6 17 0 -2.624649 2.284912 -0.000076 7 35 0 2.755601 2.451152 0.000092 8 17 0 2.652796 -1.359873 0.000055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245258 0.000000 3 Cl 2.298138 2.298100 0.000000 4 Cl 2.298131 2.298108 3.254797 0.000000 5 Br 4.799594 2.274640 3.757613 3.757613 0.000000 6 Cl 4.631411 2.093756 3.596249 3.596246 3.812236 7 Br 2.274596 4.799299 3.757646 3.757651 6.773880 8 Cl 2.093761 4.631411 3.596082 3.596080 5.383213 6 7 8 6 Cl 0.000000 7 Br 5.382817 0.000000 8 Cl 6.413727 3.812412 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 -1.503974 0.609330 0.000059 2 13 0 1.503803 -0.609267 -0.000058 3 17 0 -0.000047 0.000209 -1.627398 4 17 0 0.000063 0.000201 1.627399 5 35 0 3.291965 0.796601 -0.000110 6 17 0 1.747549 -2.688786 -0.000062 7 35 0 -3.291829 -0.796857 0.000106 8 17 0 -1.747713 2.688856 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237889 0.2264047 0.1891445 ********************************************************************** 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 -- -101.59185-101.59182-101.53721-101.53721 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52757 -9.52752 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28554 -7.28553 -7.28466 -7.28466 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23060 -7.23060 -7.22594 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25129 -2.80530 Alpha occ. eigenvalues -- -2.80529 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91067 -0.88778 -0.83728 -0.83554 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51123 -0.50847 -0.46394 -0.43352 Alpha occ. eigenvalues -- -0.42998 -0.41238 -0.40893 -0.40142 -0.38860 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 -0.04769 -0.03206 0.01408 0.01970 Alpha virt. eigenvalues -- 0.02806 0.03034 0.05057 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15182 0.16956 0.18324 Alpha virt. eigenvalues -- 0.19618 0.27902 0.32942 0.33017 0.33246 Alpha virt. eigenvalues -- 0.33675 0.35194 0.37259 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41233 0.43376 0.44135 0.47425 0.47872 Alpha virt. eigenvalues -- 0.49368 0.52525 0.53268 0.53314 0.53584 Alpha virt. eigenvalues -- 0.54344 0.55202 0.55377 0.58853 0.61792 Alpha virt. eigenvalues -- 0.61942 0.63475 0.63956 0.64569 0.64676 Alpha virt. eigenvalues -- 0.67046 0.68882 0.74317 0.79833 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84683 0.84805 0.85500 Alpha virt. eigenvalues -- 0.85654 0.86736 0.89813 0.95097 0.95468 Alpha virt. eigenvalues -- 0.96895 0.97993 1.05159 1.06565 1.09199 Alpha virt. eigenvalues -- 1.14463 1.25526 1.25848 19.29790 19.41005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291021 -0.044002 0.199161 0.199164 -0.001669 -0.004647 2 Al -0.044002 11.291033 0.199171 0.199168 0.448369 0.419852 3 Cl 0.199161 0.199171 16.883744 -0.050022 -0.018008 -0.018508 4 Cl 0.199164 0.199168 -0.050022 16.883744 -0.018008 -0.018508 5 Br -0.001669 0.448369 -0.018008 -0.018008 6.756414 -0.017332 6 Cl -0.004647 0.419852 -0.018508 -0.018508 -0.017332 16.823118 7 Br 0.448372 -0.001666 -0.018006 -0.018006 -0.000003 0.000001 8 Cl 0.419857 -0.004647 -0.018516 -0.018516 0.000001 -0.000003 7 8 1 Al 0.448372 0.419857 2 Al -0.001666 -0.004647 3 Cl -0.018006 -0.018516 4 Cl -0.018006 -0.018516 5 Br -0.000003 0.000001 6 Cl 0.000001 -0.000003 7 Br 6.756350 -0.017323 8 Cl -0.017323 16.823125 Mulliken charges: 1 1 Al 0.492744 2 Al 0.492722 3 Cl -0.159015 4 Cl -0.159015 5 Br -0.149764 6 Cl -0.183973 7 Br -0.149720 8 Cl -0.183979 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492744 2 Al 0.492722 3 Cl -0.159015 4 Cl -0.159015 5 Br -0.149764 6 Cl -0.183973 7 Br -0.149720 8 Cl -0.183979 Electronic spatial extent (au): = 2636.8222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 0.0000 Z= 0.0000 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9624 YY= -114.5739 ZZ= -102.9049 XY= 0.3447 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4820 YY= -3.0935 ZZ= 8.5755 XY= 0.3447 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0082 YYY= -0.0104 ZZZ= -0.0001 XYY= 0.0020 XXY= -0.0039 XXZ= 0.0000 XZZ= 0.0008 YZZ= -0.0022 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.6302 YYYY= -1434.0921 ZZZZ= -521.4243 XXXY= 194.1570 XXXZ= 0.0458 YYYX= 216.1901 YYYZ= -0.0088 ZZZX= 0.0403 ZZZY= -0.0068 XXYY= -743.5000 XXZZ= -568.9430 YYZZ= -325.7681 XXYZ= -0.0032 YYXZ= 0.0144 ZZXY= 54.2074 N-N= 8.239651452082D+02 E-N=-7.231358179990D+03 KE= 2.329924523378D+03 1\1\GINC-CX1-7-34-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013\ 0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\msm11 - al2c l4br2 molecule 2 first optimisation\\0,1\Al,1.6366834175,0.4707965593, 0.0000449508\Al,-1.6085325094,0.4542507414,-0.0000711732\Cl,0.01410749 73,0.4623450741,-1.627411479\Cl,0.0140019268,0.462310418,1.6273855258\ Br,-2.7278553289,-1.5259269262,-0.000123147\Cl,-2.6246488477,2.2849122 311,-0.0000758524\Br,2.7556007641,2.4511524206,0.0000918644\Cl,2.65279 62703,-1.3598731783,0.0000546607\\Version=ES64L-G09RevD.01\State=1-A\H F=-2352.4162986\RMSD=4.061e-09\RMSF=7.321e-06\Dipole=0.0004265,0.00017 28,-0.0000006\Quadrupole=-3.9992559,-2.3764158,6.3756717,-0.4422843,-0 .000293,-0.000106\PG=C01 [X(Al2Br2Cl4)]\\@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 5 minutes 44.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:15:54 2013.