Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047317/Gau-1010.inp" -scrdir="/home/scan-user-1/run/10047317/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1011. 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 14-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1682173.cx1/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; --------- Al2Cl4Br2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.69411 0. 0. Cl -2.73952 1.82021 0. Cl -2.73952 -1.82021 0. Cl 2.73952 1.82021 0. Cl 2.73952 -1.82021 0. Br 0. 0. 1.75466 Br 0. 0. -1.75466 Al -1.69411 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0991 estimate D2E/DX2 ! ! R2 R(1,5) 2.0991 estimate D2E/DX2 ! ! R3 R(1,6) 2.439 estimate D2E/DX2 ! ! R4 R(1,7) 2.439 estimate D2E/DX2 ! ! R5 R(2,8) 2.0991 estimate D2E/DX2 ! ! R6 R(3,8) 2.0991 estimate D2E/DX2 ! ! R7 R(6,8) 2.439 estimate D2E/DX2 ! ! R8 R(7,8) 2.439 estimate D2E/DX2 ! ! A1 A(4,1,5) 120.2593 estimate D2E/DX2 ! ! A2 A(4,1,6) 110.2386 estimate D2E/DX2 ! ! A3 A(4,1,7) 110.2386 estimate D2E/DX2 ! ! A4 A(5,1,6) 110.2386 estimate D2E/DX2 ! ! A5 A(5,1,7) 110.2386 estimate D2E/DX2 ! ! A6 A(6,1,7) 92.0119 estimate D2E/DX2 ! ! A7 A(1,6,8) 87.9881 estimate D2E/DX2 ! ! A8 A(1,7,8) 87.9881 estimate D2E/DX2 ! ! A9 A(2,8,3) 120.2593 estimate D2E/DX2 ! ! A10 A(2,8,6) 110.2386 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.2386 estimate D2E/DX2 ! ! A12 A(3,8,6) 110.2386 estimate D2E/DX2 ! ! A13 A(3,8,7) 110.2386 estimate D2E/DX2 ! ! A14 A(6,8,7) 92.0119 estimate D2E/DX2 ! ! D1 D(4,1,6,8) 112.4497 estimate D2E/DX2 ! ! D2 D(5,1,6,8) -112.4497 estimate D2E/DX2 ! ! D3 D(7,1,6,8) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,7,8) -112.4497 estimate D2E/DX2 ! ! D5 D(5,1,7,8) 112.4497 estimate D2E/DX2 ! ! D6 D(6,1,7,8) 0.0 estimate D2E/DX2 ! ! D7 D(1,6,8,2) -112.4497 estimate D2E/DX2 ! ! D8 D(1,6,8,3) 112.4497 estimate D2E/DX2 ! ! D9 D(1,6,8,7) 0.0 estimate D2E/DX2 ! ! D10 D(1,7,8,2) 112.4497 estimate D2E/DX2 ! ! D11 D(1,7,8,3) -112.4497 estimate D2E/DX2 ! ! D12 D(1,7,8,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.694105 0.000000 0.000000 2 17 0 -2.739521 1.820212 0.000000 3 17 0 -2.739521 -1.820212 0.000000 4 17 0 2.739521 1.820212 0.000000 5 17 0 2.739521 -1.820212 0.000000 6 35 0 0.000000 0.000000 1.754661 7 35 0 0.000000 0.000000 -1.754661 8 13 0 -1.694105 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.792725 0.000000 3 Cl 4.792725 3.640424 0.000000 4 Cl 2.099063 5.479042 6.578190 0.000000 5 Cl 2.099063 6.578190 5.479042 3.640424 0.000000 6 Br 2.439022 3.727866 3.727866 3.727866 3.727866 7 Br 2.439022 3.727866 3.727866 3.727866 3.727866 8 Al 3.388210 2.099063 2.099063 4.792725 4.792725 6 7 8 6 Br 0.000000 7 Br 3.509322 0.000000 8 Al 2.439022 2.439022 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.694105 0.000000 0.000000 2 17 0 -2.739521 1.820212 0.000000 3 17 0 -2.739521 -1.820212 0.000000 4 17 0 2.739521 1.820212 0.000000 5 17 0 2.739521 -1.820212 0.000000 6 35 0 0.000000 0.000000 1.754661 7 35 0 0.000000 0.000000 -1.754661 8 13 0 -1.694105 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323229 0.3029730 0.2989368 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 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 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 13 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 0.2518010000D+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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 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 0.1398310000D+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 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 754.6987879999 Hartrees. Warning! Br atom 6 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= 3 SFac= 4.00D+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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3992. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.18D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 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. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (AG) (B1U) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (B1U) (AU) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B1G) (B2G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B1U) (AG) (B3G) (B2G) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40499743 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B1U) (B2G) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2G) (B2U) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53541-101.53541-101.53540-101.53540 -56.15694 Alpha occ. eigenvalues -- -56.15694 -9.46915 -9.46913 -9.46910 -9.46910 Alpha occ. eigenvalues -- -7.22876 -7.22876 -7.22874 -7.22874 -7.22410 Alpha occ. eigenvalues -- -7.22409 -7.22407 -7.22407 -7.22390 -7.22388 Alpha occ. eigenvalues -- -7.22388 -7.22388 -4.24689 -4.24689 -2.80099 Alpha occ. eigenvalues -- -2.80099 -2.80016 -2.80015 -2.79794 -2.79793 Alpha occ. eigenvalues -- -0.86179 -0.84003 -0.83209 -0.83193 -0.82928 Alpha occ. eigenvalues -- -0.82913 -0.49910 -0.48954 -0.43870 -0.42809 Alpha occ. eigenvalues -- -0.42049 -0.40473 -0.40357 -0.38483 -0.37521 Alpha occ. eigenvalues -- -0.37142 -0.35736 -0.35672 -0.35375 -0.34762 Alpha occ. eigenvalues -- -0.34618 -0.34009 -0.33772 -0.33395 Alpha virt. eigenvalues -- -0.06248 -0.05583 -0.02693 0.01768 0.02055 Alpha virt. eigenvalues -- 0.02886 0.03419 0.04565 0.08878 0.11764 Alpha virt. eigenvalues -- 0.13712 0.14996 0.15848 0.17906 0.18048 Alpha virt. eigenvalues -- 0.21216 0.31510 0.32972 0.33056 0.33893 Alpha virt. eigenvalues -- 0.34229 0.34446 0.34612 0.41647 0.42743 Alpha virt. eigenvalues -- 0.42951 0.43587 0.44052 0.45711 0.46463 Alpha virt. eigenvalues -- 0.48840 0.49797 0.51592 0.53599 0.55592 Alpha virt. eigenvalues -- 0.55942 0.57227 0.60055 0.60834 0.61280 Alpha virt. eigenvalues -- 0.61986 0.62063 0.62947 0.64325 0.67417 Alpha virt. eigenvalues -- 0.68678 0.68748 0.79562 0.85133 0.85203 Alpha virt. eigenvalues -- 0.85274 0.85432 0.85523 0.85632 0.85730 Alpha virt. eigenvalues -- 0.86739 0.89076 0.90125 0.91964 0.93071 Alpha virt. eigenvalues -- 0.94718 0.95163 0.99022 1.02413 1.19993 Alpha virt. eigenvalues -- 1.20944 1.27180 1.27791 19.15461 19.88529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.317238 -0.004885 -0.004885 0.414147 0.414147 0.221980 2 Cl -0.004885 16.835790 -0.018547 0.000052 -0.000002 -0.018474 3 Cl -0.004885 -0.018547 16.835790 -0.000002 0.000052 -0.018474 4 Cl 0.414147 0.000052 -0.000002 16.835790 -0.018547 -0.018474 5 Cl 0.414147 -0.000002 0.000052 -0.018547 16.835790 -0.018474 6 Br 0.221980 -0.018474 -0.018474 -0.018474 -0.018474 6.766507 7 Br 0.221980 -0.018474 -0.018474 -0.018474 -0.018474 -0.052694 8 Al -0.042815 0.414147 0.414147 -0.004885 -0.004885 0.221980 7 8 1 Al 0.221980 -0.042815 2 Cl -0.018474 0.414147 3 Cl -0.018474 0.414147 4 Cl -0.018474 -0.004885 5 Cl -0.018474 -0.004885 6 Br -0.052694 0.221980 7 Br 6.766507 0.221980 8 Al 0.221980 11.317238 Mulliken charges: 1 1 Al 0.463092 2 Cl -0.189608 3 Cl -0.189608 4 Cl -0.189608 5 Cl -0.189608 6 Br -0.083876 7 Br -0.083876 8 Al 0.463092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.463092 2 Cl -0.189608 3 Cl -0.189608 4 Cl -0.189608 5 Cl -0.189608 6 Br -0.083876 7 Br -0.083876 8 Al 0.463092 Electronic spatial extent (au): = 3296.2966 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= -117.1913 YY= -114.4119 ZZ= -103.1781 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5975 YY= -2.8181 ZZ= 8.4157 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2964.3727 YYYY= -1149.9297 ZZZZ= -680.2222 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -704.9588 XXZZ= -571.0734 YYZZ= -311.8296 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.546987879999D+02 E-N=-7.094166265252D+03 KE= 2.329921565674D+03 Symmetry AG KE= 6.165141096144D+02 Symmetry B1G KE= 4.348412464394D+02 Symmetry B2G KE= 6.653530066500D+01 Symmetry B3G KE= 4.698858217948D+01 Symmetry AU KE= 4.561233906942D+01 Symmetry B1U KE= 6.741588663491D+01 Symmetry B2U KE= 4.361670408388D+02 Symmetry B3U KE= 6.158470602326D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3992. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.010829219 0.000000000 0.000000000 2 17 0.000885966 -0.000696339 0.000000000 3 17 0.000885966 0.000696339 0.000000000 4 17 -0.000885966 -0.000696339 0.000000000 5 17 -0.000885966 0.000696339 0.000000000 6 35 0.000000000 0.000000000 0.010205910 7 35 0.000000000 0.000000000 -0.010205910 8 13 -0.010829219 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010829219 RMS 0.004320226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006816648 RMS 0.002391948 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 0.08025 0.08025 0.09394 0.09455 Eigenvalues --- 0.09682 0.14020 0.14020 0.14020 0.14020 Eigenvalues --- 0.15871 0.16312 0.17296 0.25000 0.25334 Eigenvalues --- 0.25334 0.25334 0.25334 RFO step: Lambda=-2.28859987D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02523983 RMS(Int)= 0.00001323 Iteration 2 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 6.26D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96665 -0.00105 0.00000 -0.00409 -0.00409 3.96257 R2 3.96665 -0.00105 0.00000 -0.00409 -0.00409 3.96257 R3 4.60908 0.00682 0.00000 0.08259 0.08259 4.69167 R4 4.60908 0.00682 0.00000 0.08259 0.08259 4.69167 R5 3.96665 -0.00105 0.00000 -0.00409 -0.00409 3.96257 R6 3.96665 -0.00105 0.00000 -0.00409 -0.00409 3.96257 R7 4.60908 0.00682 0.00000 0.08259 0.08259 4.69167 R8 4.60908 0.00682 0.00000 0.08259 0.08259 4.69167 A1 2.09892 0.00081 0.00000 0.00432 0.00432 2.10324 A2 1.92403 -0.00037 0.00000 -0.00176 -0.00176 1.92227 A3 1.92403 -0.00037 0.00000 -0.00176 -0.00176 1.92227 A4 1.92403 -0.00037 0.00000 -0.00176 -0.00176 1.92227 A5 1.92403 -0.00037 0.00000 -0.00176 -0.00176 1.92227 A6 1.60591 0.00060 0.00000 0.00195 0.00195 1.60786 A7 1.53568 -0.00060 0.00000 -0.00195 -0.00195 1.53373 A8 1.53568 -0.00060 0.00000 -0.00195 -0.00195 1.53373 A9 2.09892 0.00081 0.00000 0.00432 0.00432 2.10324 A10 1.92403 -0.00037 0.00000 -0.00176 -0.00176 1.92227 A11 1.92403 -0.00037 0.00000 -0.00176 -0.00176 1.92227 A12 1.92403 -0.00037 0.00000 -0.00176 -0.00176 1.92227 A13 1.92403 -0.00037 0.00000 -0.00176 -0.00176 1.92227 A14 1.60591 0.00060 0.00000 0.00195 0.00195 1.60786 D1 1.96262 -0.00023 0.00000 -0.00143 -0.00143 1.96118 D2 -1.96262 0.00023 0.00000 0.00143 0.00143 -1.96118 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.96262 0.00023 0.00000 0.00143 0.00143 -1.96118 D5 1.96262 -0.00023 0.00000 -0.00143 -0.00143 1.96118 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.96262 0.00023 0.00000 0.00143 0.00143 -1.96118 D8 1.96262 -0.00023 0.00000 -0.00143 -0.00143 1.96118 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.96262 -0.00023 0.00000 -0.00143 -0.00143 1.96118 D11 -1.96262 0.00023 0.00000 0.00143 0.00143 -1.96118 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006817 0.000450 NO RMS Force 0.002392 0.000300 NO Maximum Displacement 0.062597 0.001800 NO RMS Displacement 0.025229 0.001200 NO Predicted change in Energy=-1.175706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.722715 0.000000 0.000000 2 17 0 -2.763120 1.820589 0.000000 3 17 0 -2.763120 -1.820589 0.000000 4 17 0 2.763120 1.820589 0.000000 5 17 0 2.763120 -1.820589 0.000000 6 35 0 0.000000 0.000000 1.787786 7 35 0 0.000000 0.000000 -1.787786 8 13 0 -1.722715 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.841205 0.000000 3 Cl 4.841205 3.641179 0.000000 4 Cl 2.096900 5.526241 6.617970 0.000000 5 Cl 2.096900 6.617970 5.526241 3.641179 0.000000 6 Br 2.482725 3.761058 3.761058 3.761058 3.761058 7 Br 2.482725 3.761058 3.761058 3.761058 3.761058 8 Al 3.445431 2.096900 2.096900 4.841205 4.841205 6 7 8 6 Br 0.000000 7 Br 3.575572 0.000000 8 Al 2.482725 2.482725 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.722715 0.000000 0.000000 2 17 0 -2.763120 1.820589 0.000000 3 17 0 -2.763120 -1.820589 0.000000 4 17 0 2.763120 1.820589 0.000000 5 17 0 2.763120 -1.820589 0.000000 6 35 0 0.000000 0.000000 1.787786 7 35 0 0.000000 0.000000 -1.787786 8 13 0 -1.722715 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5220331 0.2987407 0.2916969 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0195029002 Hartrees. Warning! Br atom 6 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= 3 SFac= 4.00D+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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.73D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.40621822 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003195689 0.000000000 0.000000000 2 17 0.001018639 -0.000495412 0.000000000 3 17 0.001018639 0.000495412 0.000000000 4 17 -0.001018639 -0.000495412 0.000000000 5 17 -0.001018639 0.000495412 0.000000000 6 35 0.000000000 0.000000000 0.000414110 7 35 0.000000000 0.000000000 -0.000414110 8 13 -0.003195689 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003195689 RMS 0.001038831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001208436 RMS 0.000600062 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.22D-03 DEPred=-1.18D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9699D-01 Trust test= 1.04D+00 RLast= 1.66D-01 DXMaxT set to 4.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07321 0.08025 0.09346 0.09418 Eigenvalues --- 0.09681 0.14037 0.14037 0.14037 0.14037 Eigenvalues --- 0.16267 0.16312 0.17289 0.24966 0.25305 Eigenvalues --- 0.25334 0.25334 0.25334 RFO step: Lambda=-6.87978156D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.11433. Iteration 1 RMS(Cart)= 0.00390325 RMS(Int)= 0.00001518 Iteration 2 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 ClnCor: largest displacement from symmetrization is 1.47D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96257 -0.00094 -0.00047 -0.00378 -0.00425 3.95832 R2 3.96257 -0.00094 -0.00047 -0.00378 -0.00425 3.95832 R3 4.69167 0.00055 0.00944 0.00128 0.01073 4.70240 R4 4.69167 0.00055 0.00944 0.00128 0.01073 4.70240 R5 3.96257 -0.00094 -0.00047 -0.00378 -0.00425 3.95832 R6 3.96257 -0.00094 -0.00047 -0.00378 -0.00425 3.95832 R7 4.69167 0.00055 0.00944 0.00128 0.01073 4.70240 R8 4.69167 0.00055 0.00944 0.00128 0.01073 4.70240 A1 2.10324 0.00121 0.00049 0.00822 0.00871 2.11196 A2 1.92227 -0.00028 -0.00020 -0.00192 -0.00212 1.92014 A3 1.92227 -0.00028 -0.00020 -0.00192 -0.00212 1.92014 A4 1.92227 -0.00028 -0.00020 -0.00192 -0.00212 1.92014 A5 1.92227 -0.00028 -0.00020 -0.00192 -0.00212 1.92014 A6 1.60786 -0.00055 0.00022 -0.00379 -0.00357 1.60429 A7 1.53373 0.00055 -0.00022 0.00379 0.00357 1.53730 A8 1.53373 0.00055 -0.00022 0.00379 0.00357 1.53730 A9 2.10324 0.00121 0.00049 0.00822 0.00871 2.11196 A10 1.92227 -0.00028 -0.00020 -0.00192 -0.00212 1.92014 A11 1.92227 -0.00028 -0.00020 -0.00192 -0.00212 1.92014 A12 1.92227 -0.00028 -0.00020 -0.00192 -0.00212 1.92014 A13 1.92227 -0.00028 -0.00020 -0.00192 -0.00212 1.92014 A14 1.60786 -0.00055 0.00022 -0.00379 -0.00357 1.60429 D1 1.96118 -0.00059 -0.00016 -0.00400 -0.00416 1.95703 D2 -1.96118 0.00059 0.00016 0.00400 0.00416 -1.95703 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.96118 0.00059 0.00016 0.00400 0.00416 -1.95703 D5 1.96118 -0.00059 -0.00016 -0.00400 -0.00416 1.95703 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.96118 0.00059 0.00016 0.00400 0.00416 -1.95703 D8 1.96118 -0.00059 -0.00016 -0.00400 -0.00416 1.95703 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.96118 -0.00059 -0.00016 -0.00400 -0.00416 1.95703 D11 -1.96118 0.00059 0.00016 0.00400 0.00416 -1.95703 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.013484 0.001800 NO RMS Displacement 0.003898 0.001200 NO Predicted change in Energy=-4.479311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.729851 0.000000 0.000000 2 17 0 -2.761207 1.823150 0.000000 3 17 0 -2.761207 -1.823150 0.000000 4 17 0 2.761207 1.823150 0.000000 5 17 0 2.761207 -1.823150 0.000000 6 35 0 0.000000 0.000000 1.788786 7 35 0 0.000000 0.000000 -1.788786 8 13 0 -1.729851 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.847007 0.000000 3 Cl 4.847007 3.646299 0.000000 4 Cl 2.094653 5.522414 6.617595 0.000000 5 Cl 2.094653 6.617595 5.522414 3.646299 0.000000 6 Br 2.488401 3.761369 3.761369 3.761369 3.761369 7 Br 2.488401 3.761369 3.761369 3.761369 3.761369 8 Al 3.459701 2.094653 2.094653 4.847007 4.847007 6 7 8 6 Br 0.000000 7 Br 3.577573 0.000000 8 Al 2.488401 2.488401 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.729851 0.000000 0.000000 2 17 0 -2.761207 1.823150 0.000000 3 17 0 -2.761207 -1.823150 0.000000 4 17 0 2.761207 1.823150 0.000000 5 17 0 2.761207 -1.823150 0.000000 6 35 0 0.000000 0.000000 1.788786 7 35 0 0.000000 0.000000 -1.788786 8 13 0 -1.729851 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5210269 0.2985367 0.2916269 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.7670130880 Hartrees. Warning! Br atom 6 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= 3 SFac= 4.00D+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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.80D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40628303 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001188614 0.000000000 0.000000000 2 17 0.000514042 -0.000076756 0.000000000 3 17 0.000514042 0.000076756 0.000000000 4 17 -0.000514042 -0.000076756 0.000000000 5 17 -0.000514042 0.000076756 0.000000000 6 35 0.000000000 0.000000000 -0.000283198 7 35 0.000000000 0.000000000 0.000283198 8 13 -0.001188614 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188614 RMS 0.000411629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775524 RMS 0.000315967 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.48D-05 DEPred=-4.48D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 8.3583D-01 9.0477D-02 Trust test= 1.45D+00 RLast= 3.02D-02 DXMaxT set to 4.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05802 0.08025 0.09349 0.09406 Eigenvalues --- 0.09761 0.13029 0.13972 0.13972 0.13972 Eigenvalues --- 0.13972 0.16389 0.17327 0.24833 0.25071 Eigenvalues --- 0.25334 0.25334 0.25334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.12133484D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66221 -0.66221 Iteration 1 RMS(Cart)= 0.00443046 RMS(Int)= 0.00001809 Iteration 2 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000903 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000903 ClnCor: largest displacement from symmetrization is 1.79D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95832 -0.00032 -0.00281 -0.00002 -0.00283 3.95549 R2 3.95832 -0.00032 -0.00281 -0.00002 -0.00283 3.95549 R3 4.70240 -0.00005 0.00710 -0.00335 0.00375 4.70615 R4 4.70240 -0.00005 0.00710 -0.00335 0.00375 4.70615 R5 3.95832 -0.00032 -0.00281 -0.00002 -0.00283 3.95549 R6 3.95832 -0.00032 -0.00281 -0.00002 -0.00283 3.95549 R7 4.70240 -0.00005 0.00710 -0.00335 0.00375 4.70615 R8 4.70240 -0.00005 0.00710 -0.00335 0.00375 4.70615 A1 2.11196 0.00078 0.00577 0.00363 0.00940 2.12136 A2 1.92014 -0.00019 -0.00141 -0.00094 -0.00236 1.91778 A3 1.92014 -0.00019 -0.00141 -0.00094 -0.00236 1.91778 A4 1.92014 -0.00019 -0.00141 -0.00094 -0.00236 1.91778 A5 1.92014 -0.00019 -0.00141 -0.00094 -0.00236 1.91778 A6 1.60429 -0.00031 -0.00237 -0.00123 -0.00360 1.60069 A7 1.53730 0.00031 0.00237 0.00123 0.00360 1.54090 A8 1.53730 0.00031 0.00237 0.00123 0.00360 1.54090 A9 2.11196 0.00078 0.00577 0.00363 0.00940 2.12136 A10 1.92014 -0.00019 -0.00141 -0.00094 -0.00236 1.91778 A11 1.92014 -0.00019 -0.00141 -0.00094 -0.00236 1.91778 A12 1.92014 -0.00019 -0.00141 -0.00094 -0.00236 1.91778 A13 1.92014 -0.00019 -0.00141 -0.00094 -0.00236 1.91778 A14 1.60429 -0.00031 -0.00237 -0.00123 -0.00360 1.60069 D1 1.95703 -0.00037 -0.00275 -0.00169 -0.00443 1.95260 D2 -1.95703 0.00037 0.00275 0.00169 0.00443 -1.95260 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95703 0.00037 0.00275 0.00169 0.00443 -1.95260 D5 1.95703 -0.00037 -0.00275 -0.00169 -0.00443 1.95260 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95703 0.00037 0.00275 0.00169 0.00443 -1.95260 D8 1.95703 -0.00037 -0.00275 -0.00169 -0.00443 1.95260 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95703 -0.00037 -0.00275 -0.00169 -0.00443 1.95260 D11 -1.95703 0.00037 0.00275 0.00169 0.00443 -1.95260 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.008901 0.001800 NO RMS Displacement 0.004425 0.001200 NO Predicted change in Energy=-1.933008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734455 0.000000 0.000000 2 17 0 -2.756497 1.826669 0.000000 3 17 0 -2.756497 -1.826669 0.000000 4 17 0 2.756497 1.826669 0.000000 5 17 0 2.756497 -1.826669 0.000000 6 35 0 0.000000 0.000000 1.787092 7 35 0 0.000000 0.000000 -1.787092 8 13 0 -1.734455 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.848234 0.000000 3 Cl 4.848234 3.653338 0.000000 4 Cl 2.093153 5.512994 6.613621 0.000000 5 Cl 2.093153 6.613621 5.512994 3.653338 0.000000 6 Br 2.490388 3.758815 3.758815 3.758815 3.758815 7 Br 2.490388 3.758815 3.758815 3.758815 3.758815 8 Al 3.468910 2.093153 2.093153 4.848234 4.848234 6 7 8 6 Br 0.000000 7 Br 3.574184 0.000000 8 Al 2.490388 2.490388 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734455 0.000000 0.000000 2 17 0 -2.756497 1.826669 0.000000 3 17 0 -2.756497 -1.826669 0.000000 4 17 0 2.756497 1.826669 0.000000 5 17 0 2.756497 -1.826669 0.000000 6 35 0 0.000000 0.000000 1.787092 7 35 0 0.000000 0.000000 -1.787092 8 13 0 -1.734455 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205759 0.2987093 0.2922561 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.8309347619 Hartrees. Warning! Br atom 6 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= 3 SFac= 4.00D+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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.83D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40630536 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000096425 0.000000000 0.000000000 2 17 0.000064025 0.000146828 0.000000000 3 17 0.000064025 -0.000146828 0.000000000 4 17 -0.000064025 0.000146828 0.000000000 5 17 -0.000064025 -0.000146828 0.000000000 6 35 0.000000000 0.000000000 -0.000229529 7 35 0.000000000 0.000000000 0.000229529 8 13 0.000096425 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229529 RMS 0.000097167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243112 RMS 0.000106547 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.23D-05 DEPred=-1.93D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 8.3583D-01 6.8318D-02 Trust test= 1.16D+00 RLast= 2.28D-02 DXMaxT set to 4.97D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05703 0.08025 0.09356 0.09396 Eigenvalues --- 0.09447 0.09845 0.13906 0.13906 0.13906 Eigenvalues --- 0.13906 0.16468 0.17369 0.24874 0.25334 Eigenvalues --- 0.25334 0.25334 0.26373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.13752619D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64097 -1.04778 0.40681 Iteration 1 RMS(Cart)= 0.00220612 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 ClnCor: largest displacement from symmetrization is 2.26D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95549 0.00010 -0.00009 0.00039 0.00030 3.95579 R2 3.95549 0.00010 -0.00009 0.00039 0.00030 3.95579 R3 4.70615 -0.00016 -0.00196 0.00020 -0.00176 4.70439 R4 4.70615 -0.00016 -0.00196 0.00020 -0.00176 4.70439 R5 3.95549 0.00010 -0.00009 0.00039 0.00030 3.95579 R6 3.95549 0.00010 -0.00009 0.00039 0.00030 3.95579 R7 4.70615 -0.00016 -0.00196 0.00020 -0.00176 4.70439 R8 4.70615 -0.00016 -0.00196 0.00020 -0.00176 4.70439 A1 2.12136 0.00024 0.00248 0.00050 0.00298 2.12434 A2 1.91778 -0.00008 -0.00065 -0.00023 -0.00087 1.91691 A3 1.91778 -0.00008 -0.00065 -0.00023 -0.00087 1.91691 A4 1.91778 -0.00008 -0.00065 -0.00023 -0.00087 1.91691 A5 1.91778 -0.00008 -0.00065 -0.00023 -0.00087 1.91691 A6 1.60069 0.00000 -0.00086 0.00038 -0.00048 1.60021 A7 1.54090 0.00000 0.00086 -0.00038 0.00048 1.54138 A8 1.54090 0.00000 0.00086 -0.00038 0.00048 1.54138 A9 2.12136 0.00024 0.00248 0.00050 0.00298 2.12434 A10 1.91778 -0.00008 -0.00065 -0.00023 -0.00087 1.91691 A11 1.91778 -0.00008 -0.00065 -0.00023 -0.00087 1.91691 A12 1.91778 -0.00008 -0.00065 -0.00023 -0.00087 1.91691 A13 1.91778 -0.00008 -0.00065 -0.00023 -0.00087 1.91691 A14 1.60069 0.00000 -0.00086 0.00038 -0.00048 1.60021 D1 1.95260 -0.00010 -0.00115 -0.00014 -0.00129 1.95131 D2 -1.95260 0.00010 0.00115 0.00014 0.00129 -1.95131 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95260 0.00010 0.00115 0.00014 0.00129 -1.95131 D5 1.95260 -0.00010 -0.00115 -0.00014 -0.00129 1.95131 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95260 0.00010 0.00115 0.00014 0.00129 -1.95131 D8 1.95260 -0.00010 -0.00115 -0.00014 -0.00129 1.95131 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95260 -0.00010 -0.00115 -0.00014 -0.00129 1.95131 D11 -1.95260 0.00010 0.00115 0.00014 0.00129 -1.95131 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.005417 0.001800 NO RMS Displacement 0.002206 0.001200 NO Predicted change in Energy=-1.672732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734234 0.000000 0.000000 2 17 0 -2.753630 1.828329 0.000000 3 17 0 -2.753630 -1.828329 0.000000 4 17 0 2.753630 1.828329 0.000000 5 17 0 2.753630 -1.828329 0.000000 6 35 0 0.000000 0.000000 1.786007 7 35 0 0.000000 0.000000 -1.786007 8 13 0 -1.734234 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.846000 0.000000 3 Cl 4.846000 3.656658 0.000000 4 Cl 2.093312 5.507261 6.610678 0.000000 5 Cl 2.093312 6.610678 5.507261 3.656658 0.000000 6 Br 2.489456 3.757005 3.757005 3.757005 3.757005 7 Br 2.489456 3.757005 3.757005 3.757005 3.757005 8 Al 3.468469 2.093312 2.093312 4.846000 4.846000 6 7 8 6 Br 0.000000 7 Br 3.572015 0.000000 8 Al 2.489456 2.489456 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734234 0.000000 0.000000 2 17 0 -2.753630 1.828329 0.000000 3 17 0 -2.753630 -1.828329 0.000000 4 17 0 2.753630 1.828329 0.000000 5 17 0 2.753630 -1.828329 0.000000 6 35 0 0.000000 0.000000 1.786007 7 35 0 0.000000 0.000000 -1.786007 8 13 0 -1.734234 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5204489 0.2989570 0.2927407 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9619833730 Hartrees. Warning! Br atom 6 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= 3 SFac= 4.00D+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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.81D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40630775 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000065755 0.000000000 0.000000000 2 17 0.000001385 0.000046669 0.000000000 3 17 0.000001385 -0.000046669 0.000000000 4 17 -0.000001385 0.000046669 0.000000000 5 17 -0.000001385 -0.000046669 0.000000000 6 35 0.000000000 0.000000000 0.000032640 7 35 0.000000000 0.000000000 -0.000032640 8 13 0.000065755 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065755 RMS 0.000028503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075814 RMS 0.000034945 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= -2.39D-06 DEPred=-1.67D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-03 DXNew= 8.3583D-01 2.1396D-02 Trust test= 1.43D+00 RLast= 7.13D-03 DXMaxT set to 4.97D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05701 0.07503 0.08025 0.09358 Eigenvalues --- 0.09397 0.09864 0.13894 0.13894 0.13894 Eigenvalues --- 0.13894 0.16486 0.17379 0.24983 0.25334 Eigenvalues --- 0.25334 0.25334 0.25378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.39810776D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.86071 -1.34865 0.78169 -0.29375 Iteration 1 RMS(Cart)= 0.00077590 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000156 ClnCor: largest displacement from symmetrization is 1.55D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95579 0.00004 0.00039 -0.00012 0.00028 3.95606 R2 3.95579 0.00004 0.00039 -0.00012 0.00028 3.95606 R3 4.70439 -0.00001 -0.00020 -0.00008 -0.00027 4.70412 R4 4.70439 -0.00001 -0.00020 -0.00008 -0.00027 4.70412 R5 3.95579 0.00004 0.00039 -0.00012 0.00028 3.95606 R6 3.95579 0.00004 0.00039 -0.00012 0.00028 3.95606 R7 4.70439 -0.00001 -0.00020 -0.00008 -0.00027 4.70412 R8 4.70439 -0.00001 -0.00020 -0.00008 -0.00027 4.70412 A1 2.12434 0.00005 0.00054 0.00006 0.00060 2.12494 A2 1.91691 -0.00003 -0.00023 -0.00006 -0.00029 1.91662 A3 1.91691 -0.00003 -0.00023 -0.00006 -0.00029 1.91662 A4 1.91691 -0.00003 -0.00023 -0.00006 -0.00029 1.91662 A5 1.91691 -0.00003 -0.00023 -0.00006 -0.00029 1.91662 A6 1.60021 0.00008 0.00030 0.00020 0.00050 1.60071 A7 1.54138 -0.00008 -0.00030 -0.00020 -0.00050 1.54089 A8 1.54138 -0.00008 -0.00030 -0.00020 -0.00050 1.54089 A9 2.12434 0.00005 0.00054 0.00006 0.00060 2.12494 A10 1.91691 -0.00003 -0.00023 -0.00006 -0.00029 1.91662 A11 1.91691 -0.00003 -0.00023 -0.00006 -0.00029 1.91662 A12 1.91691 -0.00003 -0.00023 -0.00006 -0.00029 1.91662 A13 1.91691 -0.00003 -0.00023 -0.00006 -0.00029 1.91662 A14 1.60021 0.00008 0.00030 0.00020 0.00050 1.60071 D1 1.95131 -0.00001 -0.00017 0.00001 -0.00016 1.95115 D2 -1.95131 0.00001 0.00017 -0.00001 0.00016 -1.95115 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95131 0.00001 0.00017 -0.00001 0.00016 -1.95115 D5 1.95131 -0.00001 -0.00017 0.00001 -0.00016 1.95115 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95131 0.00001 0.00017 -0.00001 0.00016 -1.95115 D8 1.95131 -0.00001 -0.00017 0.00001 -0.00016 1.95115 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95131 -0.00001 -0.00017 0.00001 -0.00016 1.95115 D11 -1.95131 0.00001 0.00017 -0.00001 0.00016 -1.95115 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001931 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-8.007637D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733689 0.000000 0.000000 2 17 0 -2.752609 1.828761 0.000000 3 17 0 -2.752609 -1.828761 0.000000 4 17 0 2.752609 1.828761 0.000000 5 17 0 2.752609 -1.828761 0.000000 6 35 0 0.000000 0.000000 1.786336 7 35 0 0.000000 0.000000 -1.786336 8 13 0 -1.733689 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.844712 0.000000 3 Cl 4.844712 3.657522 0.000000 4 Cl 2.093457 5.505217 6.609454 0.000000 5 Cl 2.093457 6.609454 5.505217 3.657522 0.000000 6 Br 2.489312 3.756623 3.756623 3.756623 3.756623 7 Br 2.489312 3.756623 3.756623 3.756623 3.756623 8 Al 3.467378 2.093457 2.093457 4.844712 4.844712 6 7 8 6 Br 0.000000 7 Br 3.572671 0.000000 8 Al 2.489312 2.489312 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733689 0.000000 0.000000 2 17 0 -2.752609 1.828761 0.000000 3 17 0 -2.752609 -1.828761 0.000000 4 17 0 2.752609 1.828761 0.000000 5 17 0 2.752609 -1.828761 0.000000 6 35 0 0.000000 0.000000 1.786336 7 35 0 0.000000 0.000000 -1.786336 8 13 0 -1.733689 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202312 0.2990752 0.2928600 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0064194569 Hartrees. Warning! Br atom 6 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= 3 SFac= 4.00D+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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.80D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40630796 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000002487 0.000000000 0.000000000 2 17 0.000006325 -0.000004157 0.000000000 3 17 0.000006325 0.000004157 0.000000000 4 17 -0.000006325 -0.000004157 0.000000000 5 17 -0.000006325 0.000004157 0.000000000 6 35 0.000000000 0.000000000 0.000024271 7 35 0.000000000 0.000000000 -0.000024271 8 13 0.000002487 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024271 RMS 0.000007691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029128 RMS 0.000011153 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= -2.05D-07 DEPred=-8.01D-08 R= 2.56D+00 Trust test= 2.56D+00 RLast= 1.78D-03 DXMaxT set to 4.97D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.05660 0.07652 0.08025 0.09357 Eigenvalues --- 0.09398 0.09861 0.13590 0.13899 0.13899 Eigenvalues --- 0.13899 0.13899 0.16484 0.17378 0.25334 Eigenvalues --- 0.25334 0.25334 0.25947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.14189716D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.88347 -1.42360 0.81557 -0.43367 0.15824 Iteration 1 RMS(Cart)= 0.00027809 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 7.86D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95606 -0.00001 -0.00003 0.00000 -0.00003 3.95603 R2 3.95606 -0.00001 -0.00003 0.00000 -0.00003 3.95603 R3 4.70412 0.00000 0.00005 0.00000 0.00005 4.70416 R4 4.70412 0.00000 0.00005 0.00000 0.00005 4.70416 R5 3.95606 -0.00001 -0.00003 0.00000 -0.00003 3.95603 R6 3.95606 -0.00001 -0.00003 0.00000 -0.00003 3.95603 R7 4.70412 0.00000 0.00005 0.00000 0.00005 4.70416 R8 4.70412 0.00000 0.00005 0.00000 0.00005 4.70416 A1 2.12494 0.00001 0.00013 0.00000 0.00013 2.12507 A2 1.91662 -0.00001 -0.00009 0.00000 -0.00009 1.91653 A3 1.91662 -0.00001 -0.00009 0.00000 -0.00009 1.91653 A4 1.91662 -0.00001 -0.00009 0.00000 -0.00009 1.91653 A5 1.91662 -0.00001 -0.00009 0.00000 -0.00009 1.91653 A6 1.60071 0.00003 0.00027 0.00000 0.00027 1.60098 A7 1.54089 -0.00003 -0.00027 0.00000 -0.00027 1.54061 A8 1.54089 -0.00003 -0.00027 0.00000 -0.00027 1.54061 A9 2.12494 0.00001 0.00013 0.00000 0.00013 2.12507 A10 1.91662 -0.00001 -0.00009 0.00000 -0.00009 1.91653 A11 1.91662 -0.00001 -0.00009 0.00000 -0.00009 1.91653 A12 1.91662 -0.00001 -0.00009 0.00000 -0.00009 1.91653 A13 1.91662 -0.00001 -0.00009 0.00000 -0.00009 1.91653 A14 1.60071 0.00003 0.00027 0.00000 0.00027 1.60098 D1 1.95115 0.00000 -0.00001 0.00000 -0.00001 1.95114 D2 -1.95115 0.00000 0.00001 0.00000 0.00001 -1.95114 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95115 0.00000 0.00001 0.00000 0.00001 -1.95114 D5 1.95115 0.00000 -0.00001 0.00000 -0.00001 1.95114 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95115 0.00000 0.00001 0.00000 0.00001 -1.95114 D8 1.95115 0.00000 -0.00001 0.00000 -0.00001 1.95114 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95115 0.00000 -0.00001 0.00000 -0.00001 1.95114 D11 -1.95115 0.00000 0.00001 0.00000 0.00001 -1.95114 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.390401D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0935 -DE/DX = 0.0 ! ! R2 R(1,5) 2.0935 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4893 -DE/DX = 0.0 ! ! R4 R(1,7) 2.4893 -DE/DX = 0.0 ! ! R5 R(2,8) 2.0935 -DE/DX = 0.0 ! ! R6 R(3,8) 2.0935 -DE/DX = 0.0 ! ! R7 R(6,8) 2.4893 -DE/DX = 0.0 ! ! R8 R(7,8) 2.4893 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.75 -DE/DX = 0.0 ! ! A2 A(4,1,6) 109.8144 -DE/DX = 0.0 ! ! A3 A(4,1,7) 109.8144 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8144 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8144 -DE/DX = 0.0 ! ! A6 A(6,1,7) 91.7137 -DE/DX = 0.0 ! ! A7 A(1,6,8) 88.2863 -DE/DX = 0.0 ! ! A8 A(1,7,8) 88.2863 -DE/DX = 0.0 ! ! A9 A(2,8,3) 121.75 -DE/DX = 0.0 ! ! A10 A(2,8,6) 109.8144 -DE/DX = 0.0 ! ! A11 A(2,8,7) 109.8144 -DE/DX = 0.0 ! ! A12 A(3,8,6) 109.8144 -DE/DX = 0.0 ! ! A13 A(3,8,7) 109.8144 -DE/DX = 0.0 ! ! A14 A(6,8,7) 91.7137 -DE/DX = 0.0 ! ! D1 D(4,1,6,8) 111.7926 -DE/DX = 0.0 ! ! D2 D(5,1,6,8) -111.7926 -DE/DX = 0.0 ! ! D3 D(7,1,6,8) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,7,8) -111.7926 -DE/DX = 0.0 ! ! D5 D(5,1,7,8) 111.7926 -DE/DX = 0.0 ! ! D6 D(6,1,7,8) 0.0 -DE/DX = 0.0 ! ! D7 D(1,6,8,2) -111.7926 -DE/DX = 0.0 ! ! D8 D(1,6,8,3) 111.7926 -DE/DX = 0.0 ! ! D9 D(1,6,8,7) 0.0 -DE/DX = 0.0 ! ! D10 D(1,7,8,2) 111.7926 -DE/DX = 0.0 ! ! D11 D(1,7,8,3) -111.7926 -DE/DX = 0.0 ! ! D12 D(1,7,8,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733689 0.000000 0.000000 2 17 0 -2.752609 1.828761 0.000000 3 17 0 -2.752609 -1.828761 0.000000 4 17 0 2.752609 1.828761 0.000000 5 17 0 2.752609 -1.828761 0.000000 6 35 0 0.000000 0.000000 1.786336 7 35 0 0.000000 0.000000 -1.786336 8 13 0 -1.733689 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.844712 0.000000 3 Cl 4.844712 3.657522 0.000000 4 Cl 2.093457 5.505217 6.609454 0.000000 5 Cl 2.093457 6.609454 5.505217 3.657522 0.000000 6 Br 2.489312 3.756623 3.756623 3.756623 3.756623 7 Br 2.489312 3.756623 3.756623 3.756623 3.756623 8 Al 3.467378 2.093457 2.093457 4.844712 4.844712 6 7 8 6 Br 0.000000 7 Br 3.572671 0.000000 8 Al 2.489312 2.489312 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733689 0.000000 0.000000 2 17 0 -2.752609 1.828761 0.000000 3 17 0 -2.752609 -1.828761 0.000000 4 17 0 2.752609 1.828761 0.000000 5 17 0 2.752609 -1.828761 0.000000 6 35 0 0.000000 0.000000 1.786336 7 35 0 0.000000 0.000000 -1.786336 8 13 0 -1.733689 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202312 0.2990752 0.2928600 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15906 -9.47114 -9.47112 -9.47110 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83135 -0.83026 Alpha occ. eigenvalues -- -0.82359 -0.49396 -0.48450 -0.43059 -0.42576 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40317 -0.38049 -0.37061 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06246 -0.03020 0.01473 0.01670 Alpha virt. eigenvalues -- 0.02757 0.02923 0.04712 0.08944 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14950 0.16251 0.17931 0.18188 Alpha virt. eigenvalues -- 0.21433 0.32020 0.32839 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41243 0.43201 Alpha virt. eigenvalues -- 0.43427 0.43575 0.45084 0.45511 0.46126 Alpha virt. eigenvalues -- 0.48468 0.50125 0.50686 0.53933 0.55139 Alpha virt. eigenvalues -- 0.55990 0.57299 0.59705 0.60594 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62568 0.62891 0.64005 0.67436 Alpha virt. eigenvalues -- 0.68128 0.68424 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85219 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86535 0.89334 0.90275 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94963 0.95380 0.98987 1.01985 1.20466 Alpha virt. eigenvalues -- 1.21259 1.27168 1.27696 19.05599 19.81326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303415 -0.004219 -0.004219 0.412325 0.412325 0.213346 2 Cl -0.004219 16.828087 -0.017308 0.000047 -0.000001 -0.017813 3 Cl -0.004219 -0.017308 16.828087 -0.000001 0.000047 -0.017813 4 Cl 0.412325 0.000047 -0.000001 16.828087 -0.017308 -0.017813 5 Cl 0.412325 -0.000001 0.000047 -0.017308 16.828087 -0.017813 6 Br 0.213346 -0.017813 -0.017813 -0.017813 -0.017813 6.815901 7 Br 0.213346 -0.017813 -0.017813 -0.017813 -0.017813 -0.047376 8 Al -0.036898 0.412325 0.412325 -0.004219 -0.004219 0.213346 7 8 1 Al 0.213346 -0.036898 2 Cl -0.017813 0.412325 3 Cl -0.017813 0.412325 4 Cl -0.017813 -0.004219 5 Cl -0.017813 -0.004219 6 Br -0.047376 0.213346 7 Br 6.815901 0.213346 8 Al 0.213346 11.303415 Mulliken charges: 1 1 Al 0.490578 2 Cl -0.183306 3 Cl -0.183306 4 Cl -0.183306 5 Cl -0.183306 6 Br -0.123966 7 Br -0.123966 8 Al 0.490578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490578 2 Cl -0.183306 3 Cl -0.183306 4 Cl -0.183306 5 Cl -0.183306 6 Br -0.123966 7 Br -0.123966 8 Al 0.490578 Electronic spatial extent (au): = 3338.9970 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= -115.7069 YY= -114.1679 ZZ= -104.1871 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3529 YY= -2.8140 ZZ= 7.1669 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.9971 YYYY= -1154.9348 ZZZZ= -708.4198 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2992 XXZZ= -580.4013 YYZZ= -317.4334 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500064194569D+02 E-N=-7.084687788197D+03 KE= 2.329846244639D+03 Symmetry AG KE= 6.165030803758D+02 Symmetry B1G KE= 4.348497176887D+02 Symmetry B2G KE= 6.651082621961D+01 Symmetry B3G KE= 4.698318340394D+01 Symmetry AU KE= 4.561556180123D+01 Symmetry B1U KE= 6.739555857374D+01 Symmetry B2U KE= 4.361652066393D+02 Symmetry B3U KE= 6.158231099368D+02 1\1\GINC-CX1-132-1-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\14-May-2018 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\Al2Cl4Br2\\ 0,1\Al,1.7336889766,0.,0.\Cl,-2.752608645,1.8287609771,0.\Cl,-2.752608 645,-1.8287609771,0.\Cl,2.752608645,1.8287609771,0.\Cl,2.752608645,-1. 8287609771,0.\Br,0.,0.,1.7863357214\Br,0.,0.,-1.7863357214\Al,-1.73368 89766,0.,0.\\Version=ES64L-G09RevD.01\State=1-AG\HF=-2352.406308\RMSD= 3.567e-09\RMSF=7.691e-06\Dipole=0.,0.,0.\Quadrupole=-3.2362767,-2.0921 323,5.328409,0.,0.,0.\PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]\\@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 1 minutes 21.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon May 14 13:03:34 2018.