Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86384/Gau-8698.inp" -scrdir="/home/scan-user-1/run/86384/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8699. 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 25-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341802.cx1b/rwf ------------------------------------------------------------ # opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- Isomer 3 GEN Optimisation ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.5835 0.54323 -0.07436 Al -1.89513 3.7055 -0.69987 Cl -2.68077 2.52238 1.10085 Br -1.73289 1.69073 -2.05647 Br -1.01822 -0.77688 0.81368 Cl -4.54329 -0.11923 -0.42711 Cl -3.40285 4.9709 -1.4224 Cl 0.01132 4.46364 -0.26474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3038 estimate D2E/DX2 ! ! R2 R(1,4) 2.4432 estimate D2E/DX2 ! ! R3 R(1,5) 2.2319 estimate D2E/DX2 ! ! R4 R(1,6) 2.0986 estimate D2E/DX2 ! ! R5 R(2,3) 2.2934 estimate D2E/DX2 ! ! R6 R(2,4) 2.4343 estimate D2E/DX2 ! ! R7 R(2,7) 2.0968 estimate D2E/DX2 ! ! R8 R(2,8) 2.0973 estimate D2E/DX2 ! ! A1 A(3,1,4) 91.436 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.5581 estimate D2E/DX2 ! ! A3 A(3,1,6) 108.5119 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.881 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.6958 estimate D2E/DX2 ! ! A6 A(5,1,6) 122.351 estimate D2E/DX2 ! ! A7 A(3,2,4) 91.9153 estimate D2E/DX2 ! ! A8 A(3,2,7) 109.6071 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.571 estimate D2E/DX2 ! ! A10 A(4,2,7) 110.8163 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.7454 estimate D2E/DX2 ! ! A12 A(7,2,8) 120.4625 estimate D2E/DX2 ! ! A13 A(1,3,2) 91.6155 estimate D2E/DX2 ! ! A14 A(1,4,2) 85.0326 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.2027 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 112.9879 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -111.1385 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.1916 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -111.7821 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 110.0702 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.2035 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 112.7119 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -113.0356 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.1925 estimate D2E/DX2 ! ! D11 D(7,2,4,1) -111.6414 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 111.9738 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 -2.583501 0.543231 -0.074358 2 13 0 -1.895131 3.705503 -0.699873 3 17 0 -2.680768 2.522377 1.100846 4 35 0 -1.732890 1.690731 -2.056473 5 35 0 -1.018221 -0.776882 0.813681 6 17 0 -4.543285 -0.119229 -0.427109 7 17 0 -3.402854 4.970897 -1.422395 8 17 0 0.011321 4.463635 -0.264742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.296223 0.000000 3 Cl 2.303819 2.293382 0.000000 4 Br 2.443169 2.434336 3.399819 0.000000 5 Br 2.231908 4.811610 3.705622 3.851967 0.000000 6 Cl 2.098580 4.660010 3.575150 3.718750 3.794489 7 Cl 4.700295 2.096781 3.589346 3.735013 6.612373 8 Cl 4.705201 2.097299 3.588963 3.733841 5.448483 6 7 8 6 Cl 0.000000 7 Cl 5.310420 0.000000 8 Cl 6.463238 3.640613 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5621044 0.2754265 0.2430504 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 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 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 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 **** 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 795.1055322169 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.36D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31229931. 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) = -2352.40998603 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59003-101.53578-101.53446-101.53439 -56.15851 Alpha occ. eigenvalues -- -56.15804 -9.52580 -9.46951 -9.46820 -9.46813 Alpha occ. eigenvalues -- -7.28380 -7.28293 -7.27946 -7.22913 -7.22782 Alpha occ. eigenvalues -- -7.22775 -7.22446 -7.22428 -7.22317 -7.22309 Alpha occ. eigenvalues -- -7.22297 -7.22289 -4.24836 -4.24692 -2.80218 Alpha occ. eigenvalues -- -2.80156 -2.80107 -2.80020 -2.79966 -2.79815 Alpha occ. eigenvalues -- -0.90042 -0.84534 -0.83732 -0.83124 -0.82840 Alpha occ. eigenvalues -- -0.78576 -0.50543 -0.49899 -0.44944 -0.43110 Alpha occ. eigenvalues -- -0.42690 -0.40591 -0.39761 -0.39578 -0.38784 Alpha occ. eigenvalues -- -0.36890 -0.35678 -0.35504 -0.34969 -0.34723 Alpha occ. eigenvalues -- -0.34234 -0.33679 -0.32590 -0.32222 Alpha virt. eigenvalues -- -0.06074 -0.04856 -0.02718 0.01468 0.02103 Alpha virt. eigenvalues -- 0.03094 0.03361 0.05210 0.08701 0.11590 Alpha virt. eigenvalues -- 0.13637 0.14812 0.15577 0.17511 0.18264 Alpha virt. eigenvalues -- 0.20676 0.29466 0.32658 0.33328 0.33725 Alpha virt. eigenvalues -- 0.33850 0.34513 0.36154 0.39386 0.39624 Alpha virt. eigenvalues -- 0.43076 0.43184 0.43526 0.46797 0.47260 Alpha virt. eigenvalues -- 0.49649 0.50894 0.52131 0.53629 0.53999 Alpha virt. eigenvalues -- 0.56391 0.57165 0.58764 0.59625 0.61192 Alpha virt. eigenvalues -- 0.61897 0.63195 0.64410 0.64869 0.65752 Alpha virt. eigenvalues -- 0.67062 0.69614 0.74475 0.81231 0.82942 Alpha virt. eigenvalues -- 0.84062 0.85307 0.85444 0.85662 0.85728 Alpha virt. eigenvalues -- 0.86201 0.87326 0.91660 0.92962 0.94041 Alpha virt. eigenvalues -- 0.96342 0.97593 1.01206 1.05603 1.09631 Alpha virt. eigenvalues -- 1.22996 1.24745 1.27801 19.32969 19.66249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.317245 -0.044440 0.192721 0.223291 0.459475 0.414938 2 Al -0.044440 11.296149 0.200183 0.227260 -0.001866 -0.005190 3 Cl 0.192721 0.200183 16.890552 -0.049601 -0.019976 -0.019478 4 Br 0.223291 0.227260 -0.049601 6.759822 -0.020195 -0.019126 5 Br 0.459475 -0.001866 -0.019976 -0.020195 6.725886 -0.017399 6 Cl 0.414938 -0.005190 -0.019478 -0.019126 -0.017399 16.836653 7 Cl -0.004534 0.419304 -0.018641 -0.018215 -0.000003 0.000047 8 Cl -0.004379 0.418069 -0.018774 -0.018374 0.000018 -0.000002 7 8 1 Al -0.004534 -0.004379 2 Al 0.419304 0.418069 3 Cl -0.018641 -0.018774 4 Br -0.018215 -0.018374 5 Br -0.000003 0.000018 6 Cl 0.000047 -0.000002 7 Cl 16.829445 -0.018358 8 Cl -0.018358 16.830738 Mulliken charges: 1 1 Al 0.445682 2 Al 0.490533 3 Cl -0.156986 4 Br -0.084862 5 Br -0.125941 6 Cl -0.190443 7 Cl -0.189044 8 Cl -0.188938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.445682 2 Al 0.490533 3 Cl -0.156986 4 Br -0.084862 5 Br -0.125941 6 Cl -0.190443 7 Cl -0.189044 8 Cl -0.188938 Electronic spatial extent (au): = 7410.6081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1134 Y= -0.2684 Z= -0.1257 Tot= 0.3174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.1346 YY= -116.6664 ZZ= -104.4780 XY= -0.5854 XZ= -2.5737 YZ= 2.6917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3750 YY= -4.9067 ZZ= 7.2816 XY= -0.5854 XZ= -2.5737 YZ= 2.6917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 749.0933 YYY= -715.6425 ZZZ= 122.2217 XYY= 250.9235 XXY= -228.6792 XXZ= 56.5573 XZZ= 230.8863 YZZ= -214.7040 YYZ= 56.1650 XYZ= -12.3022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4514.2985 YYYY= -5749.7457 ZZZZ= -870.1116 XXXY= 1361.5957 XXXZ= -384.9546 YYYX= 1409.3376 YYYZ= 582.1079 ZZZX= -334.1472 ZZZY= 488.0853 XXYY= -1701.7531 XXZZ= -861.1896 YYZZ= -1039.3552 XXYZ= 210.7435 YYXZ= -164.2564 ZZXY= 435.3609 N-N= 7.951055322169D+02 E-N=-7.174427559190D+03 KE= 2.329963591458D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4127. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.011488349 0.003832840 0.000466281 2 13 0.000020962 0.007683005 0.003329285 3 17 -0.000068206 0.000021786 0.000004034 4 35 0.002420504 -0.001998898 -0.008278511 5 35 0.008412711 -0.007880404 0.004770802 6 17 0.000845928 -0.000271866 0.000039411 7 17 0.000230189 -0.000700082 -0.000066583 8 17 -0.000373738 -0.000686382 -0.000264719 ------------------------------------------------------------------- Cartesian Forces: Max 0.011488349 RMS 0.004344782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012459805 RMS 0.002690064 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 0.08637 0.08814 0.09838 0.12640 Eigenvalues --- 0.13740 0.13852 0.13960 0.13981 0.14752 Eigenvalues --- 0.15283 0.16006 0.16491 0.17696 0.25000 Eigenvalues --- 0.25371 0.25468 0.25508 RFO step: Lambda=-2.15715967D-03 EMin= 2.30025641D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02457898 RMS(Int)= 0.00005777 Iteration 2 RMS(Cart)= 0.00006579 RMS(Int)= 0.00001611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35359 0.00095 0.00000 0.00905 0.00903 4.36262 R2 4.61692 0.00623 0.00000 0.06986 0.06988 4.68680 R3 4.21769 0.01246 0.00000 0.09692 0.09692 4.31462 R4 3.96574 -0.00071 0.00000 -0.00278 -0.00278 3.96296 R5 4.33386 0.00093 0.00000 0.00968 0.00967 4.34353 R6 4.60023 0.00602 0.00000 0.06816 0.06817 4.66840 R7 3.96234 -0.00056 0.00000 -0.00219 -0.00219 3.96015 R8 3.96332 -0.00064 0.00000 -0.00250 -0.00250 3.96082 A1 1.59586 -0.00101 0.00000 -0.00396 -0.00396 1.59190 A2 1.91215 0.00101 0.00000 0.00594 0.00593 1.91808 A3 1.89389 0.00080 0.00000 0.00430 0.00430 1.89819 A4 1.93524 0.00032 0.00000 0.00108 0.00109 1.93633 A5 1.91455 0.00002 0.00000 -0.00123 -0.00124 1.91332 A6 2.13543 -0.00105 0.00000 -0.00534 -0.00536 2.13007 A7 1.60422 -0.00098 0.00000 -0.00380 -0.00380 1.60042 A8 1.91301 0.00033 0.00000 0.00202 0.00201 1.91502 A9 1.91237 0.00035 0.00000 0.00163 0.00161 1.91398 A10 1.93411 -0.00046 0.00000 -0.00342 -0.00342 1.93069 A11 1.93287 -0.00046 0.00000 -0.00385 -0.00385 1.92903 A12 2.10247 0.00079 0.00000 0.00525 0.00523 2.10770 A13 1.59899 0.00213 0.00000 0.01653 0.01648 1.61547 A14 1.48410 -0.00014 0.00000 -0.00877 -0.00871 1.47539 D1 0.00354 -0.00006 0.00000 -0.00125 -0.00126 0.00228 D2 1.97201 0.00006 0.00000 -0.00060 -0.00062 1.97139 D3 -1.93973 0.00017 0.00000 0.00085 0.00086 -1.93888 D4 -0.00334 0.00006 0.00000 0.00122 0.00121 -0.00213 D5 -1.95096 -0.00067 0.00000 -0.00375 -0.00375 -1.95472 D6 1.92109 0.00052 0.00000 0.00410 0.00409 1.92518 D7 -0.00355 0.00006 0.00000 0.00125 0.00126 -0.00229 D8 1.96719 -0.00077 0.00000 -0.00358 -0.00358 1.96361 D9 -1.97284 0.00087 0.00000 0.00662 0.00663 -1.96621 D10 0.00336 -0.00006 0.00000 -0.00123 -0.00122 0.00214 D11 -1.94851 0.00008 0.00000 -0.00117 -0.00117 -1.94968 D12 1.95431 -0.00018 0.00000 -0.00179 -0.00178 1.95254 Item Value Threshold Converged? Maximum Force 0.012460 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.087077 0.001800 NO RMS Displacement 0.024574 0.001200 NO Predicted change in Energy=-1.100143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.594101 0.535075 -0.069197 2 13 0 -1.895573 3.728962 -0.699927 3 17 0 -2.684633 2.527399 1.093595 4 35 0 -1.730324 1.690963 -2.086357 5 35 0 -0.999153 -0.822961 0.839026 6 17 0 -4.551623 -0.129309 -0.422144 7 17 0 -3.402816 4.992946 -1.422548 8 17 0 0.012893 4.477188 -0.262871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.329666 0.000000 3 Cl 2.308600 2.298497 0.000000 4 Br 2.480145 2.470411 3.423802 0.000000 5 Br 2.283198 4.887939 3.759064 3.925849 0.000000 6 Cl 2.097109 4.692336 3.583464 3.747362 3.832981 7 Cl 4.728445 2.095619 3.595230 3.760447 6.687084 8 Cl 4.730136 2.095973 3.594207 3.758585 5.507268 6 7 8 6 Cl 0.000000 7 Cl 5.343975 0.000000 8 Cl 6.486910 3.643889 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5542343 0.2692308 0.2383498 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.2590787279 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-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= 0.005163 -0.010039 -0.001251 Rot= 1.000000 0.000051 -0.000054 -0.000012 Ang= 0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31229931. 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) = -2352.41101582 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4114. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000257228 -0.001111088 0.001846989 2 13 0.000276922 0.003125698 0.000834524 3 17 0.000381517 -0.000852905 -0.000893619 4 35 0.000353270 -0.000640559 -0.000834132 5 35 -0.001532220 0.001095272 -0.000963855 6 17 0.001012186 -0.000177070 0.000158859 7 17 0.000194654 -0.000751616 0.000033766 8 17 -0.000429103 -0.000687733 -0.000182531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125698 RMS 0.001020813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002104719 RMS 0.000664097 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= -1.03D-03 DEPred=-1.10D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2150D-01 Trust test= 9.36D-01 RLast= 1.41D-01 DXMaxT set to 4.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07577 0.08781 0.09888 0.13505 Eigenvalues --- 0.13773 0.13874 0.13919 0.14265 0.15251 Eigenvalues --- 0.15370 0.16305 0.16649 0.17767 0.24897 Eigenvalues --- 0.25386 0.25470 0.25510 RFO step: Lambda=-9.97064327D-05 EMin= 2.30009277D-03 Quartic linear search produced a step of -0.01514. Iteration 1 RMS(Cart)= 0.00525141 RMS(Int)= 0.00001272 Iteration 2 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36262 -0.00059 -0.00014 -0.00301 -0.00314 4.35948 R2 4.68680 0.00068 -0.00106 0.01142 0.01036 4.69715 R3 4.31462 -0.00210 -0.00147 -0.01056 -0.01203 4.30259 R4 3.96296 -0.00092 0.00004 -0.00372 -0.00368 3.95928 R5 4.34353 0.00010 -0.00015 0.00192 0.00178 4.34531 R6 4.66840 0.00117 -0.00103 0.01754 0.01650 4.68490 R7 3.96015 -0.00060 0.00003 -0.00247 -0.00243 3.95771 R8 3.96082 -0.00067 0.00004 -0.00276 -0.00272 3.95809 A1 1.59190 -0.00067 0.00006 -0.00238 -0.00233 1.58957 A2 1.91808 0.00032 -0.00009 0.00162 0.00152 1.91960 A3 1.89819 0.00081 -0.00007 0.00522 0.00516 1.90334 A4 1.93633 -0.00013 -0.00002 -0.00183 -0.00184 1.93448 A5 1.91332 0.00031 0.00002 0.00131 0.00133 1.91464 A6 2.13007 -0.00061 0.00008 -0.00337 -0.00330 2.12677 A7 1.60042 -0.00094 0.00006 -0.00495 -0.00488 1.59554 A8 1.91502 0.00022 -0.00003 0.00088 0.00084 1.91586 A9 1.91398 0.00012 -0.00002 0.00100 0.00096 1.91494 A10 1.93069 -0.00030 0.00005 -0.00297 -0.00292 1.92777 A11 1.92903 -0.00041 0.00006 -0.00290 -0.00285 1.92618 A12 2.10770 0.00085 -0.00008 0.00609 0.00600 2.11370 A13 1.61547 0.00111 -0.00025 0.00705 0.00681 1.62228 A14 1.47539 0.00050 0.00013 0.00028 0.00040 1.47579 D1 0.00228 0.00012 0.00002 -0.00032 -0.00031 0.00197 D2 1.97139 -0.00023 0.00001 -0.00297 -0.00296 1.96843 D3 -1.93888 -0.00009 -0.00001 -0.00164 -0.00165 -1.94052 D4 -0.00213 -0.00011 -0.00002 0.00031 0.00029 -0.00184 D5 -1.95472 -0.00015 0.00006 -0.00012 -0.00006 -1.95478 D6 1.92518 0.00054 -0.00006 0.00519 0.00513 1.93031 D7 -0.00229 -0.00012 -0.00002 0.00033 0.00031 -0.00198 D8 1.96361 -0.00078 0.00005 -0.00469 -0.00464 1.95897 D9 -1.96621 0.00067 -0.00010 0.00525 0.00515 -1.96106 D10 0.00214 0.00011 0.00002 -0.00031 -0.00030 0.00184 D11 -1.94968 0.00033 0.00002 0.00133 0.00134 -1.94834 D12 1.95254 -0.00022 0.00003 -0.00181 -0.00178 1.95076 Item Value Threshold Converged? Maximum Force 0.002105 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.018469 0.001800 NO RMS Displacement 0.005248 0.001200 NO Predicted change in Energy=-5.029478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.596579 0.533243 -0.066206 2 13 0 -1.894215 3.736805 -0.698054 3 17 0 -2.684298 2.527147 1.090779 4 35 0 -1.730299 1.690626 -2.088176 5 35 0 -1.004285 -0.820870 0.836532 6 17 0 -4.549257 -0.139083 -0.419374 7 17 0 -3.402573 4.995614 -1.423645 8 17 0 0.016178 4.476781 -0.262279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.339963 0.000000 3 Cl 2.306937 2.299440 0.000000 4 Br 2.485627 2.479145 3.422811 0.000000 5 Br 2.276830 4.890739 3.754504 3.922834 0.000000 6 Cl 2.095162 4.706316 3.587118 3.752234 3.822167 7 Cl 4.733394 2.094332 3.596049 3.763117 6.685182 8 Cl 4.734600 2.094533 3.595053 3.761216 5.505800 6 7 8 6 Cl 0.000000 7 Cl 5.356169 0.000000 8 Cl 6.494157 3.647714 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5545429 0.2689997 0.2382534 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9739815099 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.73D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001679 -0.000665 -0.001000 Rot= 1.000000 -0.000023 0.000035 0.000093 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=31229931. 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) = -2352.41108409 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000309686 0.000052362 0.000465584 2 13 0.000209778 0.001417788 0.000168063 3 17 0.000219936 -0.000481195 -0.000550693 4 35 0.000033869 -0.000117798 0.000096322 5 35 -0.000354556 0.000163134 -0.000226890 6 17 0.000350768 -0.000173957 0.000080527 7 17 0.000046467 -0.000444076 0.000028610 8 17 -0.000196577 -0.000416258 -0.000061524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417788 RMS 0.000397112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586541 RMS 0.000298801 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= -6.83D-05 DEPred=-5.03D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 7.0888D-01 8.6463D-02 Trust test= 1.36D+00 RLast= 2.88D-02 DXMaxT set to 4.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.06386 0.08776 0.09918 0.12375 Eigenvalues --- 0.13726 0.13814 0.13845 0.14065 0.14861 Eigenvalues --- 0.15299 0.15729 0.16547 0.17242 0.23390 Eigenvalues --- 0.25393 0.25474 0.25499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.48213894D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56490 -0.56490 Iteration 1 RMS(Cart)= 0.00461220 RMS(Int)= 0.00001456 Iteration 2 RMS(Cart)= 0.00001283 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35948 -0.00037 -0.00178 -0.00233 -0.00410 4.35537 R2 4.69715 0.00006 0.00585 -0.00237 0.00348 4.70063 R3 4.30259 -0.00043 -0.00680 0.00295 -0.00385 4.29874 R4 3.95928 -0.00029 -0.00208 -0.00015 -0.00223 3.95706 R5 4.34531 0.00001 0.00101 -0.00002 0.00099 4.34631 R6 4.68490 0.00020 0.00932 -0.00165 0.00768 4.69258 R7 3.95771 -0.00031 -0.00137 -0.00085 -0.00222 3.95549 R8 3.95809 -0.00034 -0.00154 -0.00091 -0.00245 3.95564 A1 1.58957 -0.00042 -0.00131 -0.00148 -0.00281 1.58677 A2 1.91960 0.00017 0.00086 0.00046 0.00131 1.92092 A3 1.90334 0.00043 0.00291 0.00187 0.00478 1.90813 A4 1.93448 -0.00002 -0.00104 -0.00027 -0.00131 1.93318 A5 1.91464 0.00022 0.00075 0.00109 0.00184 1.91649 A6 2.12677 -0.00037 -0.00186 -0.00155 -0.00342 2.12335 A7 1.59554 -0.00054 -0.00276 -0.00217 -0.00492 1.59061 A8 1.91586 0.00005 0.00047 -0.00035 0.00010 1.91596 A9 1.91494 0.00001 0.00054 -0.00020 0.00032 1.91526 A10 1.92777 -0.00018 -0.00165 -0.00126 -0.00292 1.92485 A11 1.92618 -0.00023 -0.00161 -0.00112 -0.00274 1.92344 A12 2.11370 0.00058 0.00339 0.00353 0.00691 2.12061 A13 1.62228 0.00059 0.00385 0.00181 0.00566 1.62794 A14 1.47579 0.00038 0.00023 0.00185 0.00207 1.47786 D1 0.00197 0.00006 -0.00017 -0.00073 -0.00091 0.00107 D2 1.96843 -0.00010 -0.00167 -0.00154 -0.00322 1.96520 D3 -1.94052 -0.00008 -0.00093 -0.00163 -0.00255 -1.94308 D4 -0.00184 -0.00006 0.00016 0.00068 0.00085 -0.00099 D5 -1.95478 -0.00006 -0.00003 0.00085 0.00082 -1.95396 D6 1.93031 0.00027 0.00290 0.00228 0.00517 1.93548 D7 -0.00198 -0.00006 0.00018 0.00074 0.00091 -0.00107 D8 1.95897 -0.00046 -0.00262 -0.00154 -0.00417 1.95481 D9 -1.96106 0.00040 0.00291 0.00284 0.00575 -1.95531 D10 0.00184 0.00006 -0.00017 -0.00069 -0.00085 0.00099 D11 -1.94834 0.00026 0.00076 0.00080 0.00155 -1.94680 D12 1.95076 -0.00020 -0.00100 -0.00198 -0.00297 1.94779 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.016769 0.001800 NO RMS Displacement 0.004608 0.001200 NO Predicted change in Energy=-1.553748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.599034 0.532944 -0.064427 2 13 0 -1.892962 3.743669 -0.696913 3 17 0 -2.684880 2.527445 1.087327 4 35 0 -1.732005 1.692409 -2.087145 5 35 0 -1.006205 -0.819442 0.834817 6 17 0 -4.547513 -0.147957 -0.417375 7 17 0 -3.402587 4.997383 -1.425287 8 17 0 0.019857 4.473811 -0.261420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347735 0.000000 3 Cl 2.304765 2.299966 0.000000 4 Br 2.487466 2.483208 3.417971 0.000000 5 Br 2.274796 4.894336 3.752781 3.920975 0.000000 6 Cl 2.093984 4.719060 3.590447 3.755285 3.815723 7 Cl 4.735911 2.093155 3.595681 3.761882 6.684772 8 Cl 4.735803 2.093237 3.594866 3.760118 5.502097 6 7 8 6 Cl 0.000000 7 Cl 5.366681 0.000000 8 Cl 6.499687 3.652649 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5550125 0.2689727 0.2381191 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8285795185 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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= -0.000788 0.000087 -0.000965 Rot= 1.000000 -0.000051 -0.000046 0.000025 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=31229931. 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) = -2352.41110187 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000039331 0.000380417 -0.000184274 2 13 0.000118836 0.000200084 -0.000188734 3 17 0.000024040 -0.000134813 -0.000040739 4 35 -0.000054882 0.000051129 0.000255453 5 35 0.000073349 -0.000141944 0.000068414 6 17 -0.000062737 -0.000135565 0.000037911 7 17 -0.000065032 -0.000105631 0.000018570 8 17 0.000005757 -0.000113678 0.000033399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380417 RMS 0.000136176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224627 RMS 0.000095034 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= -1.78D-05 DEPred=-1.55D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 7.0888D-01 6.0174D-02 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 4.22D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06036 0.08798 0.09871 0.11236 Eigenvalues --- 0.13693 0.13763 0.13770 0.13889 0.15190 Eigenvalues --- 0.15514 0.16069 0.16565 0.17383 0.23549 Eigenvalues --- 0.25420 0.25495 0.25740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.73585206D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60131 -0.91908 0.31777 Iteration 1 RMS(Cart)= 0.00173189 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35537 -0.00009 -0.00147 -0.00012 -0.00159 4.35379 R2 4.70063 -0.00013 -0.00120 -0.00051 -0.00170 4.69892 R3 4.29874 0.00016 0.00151 -0.00023 0.00129 4.30003 R4 3.95706 0.00010 -0.00017 0.00043 0.00026 3.95731 R5 4.34631 0.00006 0.00003 0.00078 0.00081 4.34711 R6 4.69258 -0.00014 -0.00063 0.00001 -0.00062 4.69196 R7 3.95549 -0.00002 -0.00056 0.00018 -0.00039 3.95510 R8 3.95564 -0.00003 -0.00061 0.00016 -0.00045 3.95519 A1 1.58677 -0.00007 -0.00095 0.00032 -0.00062 1.58614 A2 1.92092 0.00002 0.00031 -0.00017 0.00014 1.92106 A3 1.90813 0.00010 0.00124 0.00025 0.00149 1.90961 A4 1.93318 0.00004 -0.00020 0.00019 -0.00001 1.93316 A5 1.91649 0.00012 0.00069 0.00069 0.00137 1.91786 A6 2.12335 -0.00018 -0.00101 -0.00092 -0.00193 2.12143 A7 1.59061 -0.00010 -0.00141 0.00001 -0.00140 1.58922 A8 1.91596 -0.00007 -0.00020 -0.00059 -0.00079 1.91518 A9 1.91526 -0.00007 -0.00011 -0.00048 -0.00059 1.91467 A10 1.92485 -0.00003 -0.00083 0.00006 -0.00077 1.92408 A11 1.92344 -0.00004 -0.00074 0.00015 -0.00059 1.92285 A12 2.12061 0.00022 0.00225 0.00065 0.00290 2.12351 A13 1.62794 0.00007 0.00124 -0.00031 0.00093 1.62888 A14 1.47786 0.00010 0.00112 -0.00003 0.00109 1.47895 D1 0.00107 0.00002 -0.00045 -0.00003 -0.00048 0.00058 D2 1.96520 0.00003 -0.00100 0.00027 -0.00072 1.96448 D3 -1.94308 -0.00010 -0.00101 -0.00093 -0.00194 -1.94502 D4 -0.00099 -0.00002 0.00042 0.00003 0.00045 -0.00054 D5 -1.95396 -0.00002 0.00051 0.00004 0.00056 -1.95340 D6 1.93548 0.00008 0.00148 0.00053 0.00202 1.93749 D7 -0.00107 -0.00002 0.00045 0.00003 0.00048 -0.00058 D8 1.95481 -0.00011 -0.00103 0.00000 -0.00103 1.95378 D9 -1.95531 0.00008 0.00182 -0.00005 0.00176 -1.95355 D10 0.00099 0.00002 -0.00042 -0.00003 -0.00045 0.00054 D11 -1.94680 0.00014 0.00050 0.00059 0.00109 -1.94570 D12 1.94779 -0.00011 -0.00122 -0.00052 -0.00175 1.94604 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.005800 0.001800 NO RMS Displacement 0.001731 0.001200 NO Predicted change in Energy=-1.133738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.599698 0.533821 -0.064750 2 13 0 -1.892323 3.745473 -0.697272 3 17 0 -2.685376 2.527889 1.086085 4 35 0 -1.732965 1.693654 -2.086275 5 35 0 -1.006196 -0.818876 0.834558 6 17 0 -4.547155 -0.151026 -0.416506 7 17 0 -3.403018 4.997514 -1.425715 8 17 0 0.021403 4.471813 -0.260548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348906 0.000000 3 Cl 2.303926 2.300393 0.000000 4 Br 2.486564 2.482878 3.415685 0.000000 5 Br 2.275476 4.895407 3.752833 3.920748 0.000000 6 Cl 2.094120 4.723311 3.591739 3.756413 3.814391 7 Cl 4.735199 2.092949 3.594885 3.760440 6.684608 8 Cl 4.734584 2.092999 3.594289 3.758890 5.499692 6 7 8 6 Cl 0.000000 7 Cl 5.369825 0.000000 8 Cl 6.501283 3.655220 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5551304 0.2690403 0.2380854 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8047377167 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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= -0.000082 0.000294 -0.000212 Rot= 1.000000 -0.000021 -0.000030 -0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31229931. 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) = -2352.41110403 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000049594 0.000157244 -0.000088189 2 13 0.000057427 0.000003527 -0.000124530 3 17 -0.000027299 -0.000034991 0.000089811 4 35 -0.000010685 0.000010816 0.000048247 5 35 -0.000005816 -0.000042064 0.000015281 6 17 -0.000041249 -0.000062908 0.000024341 7 17 -0.000039389 -0.000011900 0.000012210 8 17 0.000017417 -0.000019724 0.000022830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157244 RMS 0.000056906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089028 RMS 0.000038242 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= -2.16D-06 DEPred=-1.13D-06 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 7.00D-03 DXNew= 7.0888D-01 2.1003D-02 Trust test= 1.90D+00 RLast= 7.00D-03 DXMaxT set to 4.22D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.05406 0.07437 0.08977 0.10545 Eigenvalues --- 0.13611 0.13713 0.13746 0.13781 0.15142 Eigenvalues --- 0.15266 0.16077 0.16659 0.16778 0.24684 Eigenvalues --- 0.25217 0.25423 0.25497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.55778110D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.22671 -1.85384 0.93541 -0.30827 Iteration 1 RMS(Cart)= 0.00077842 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35379 -0.00001 -0.00034 -0.00011 -0.00045 4.35334 R2 4.69892 -0.00004 -0.00108 0.00010 -0.00098 4.69794 R3 4.30003 0.00003 0.00028 0.00002 0.00030 4.30033 R4 3.95731 0.00005 0.00058 -0.00016 0.00042 3.95774 R5 4.34711 0.00007 0.00092 0.00020 0.00112 4.34823 R6 4.69196 -0.00005 -0.00049 -0.00024 -0.00073 4.69123 R7 3.95510 0.00002 0.00017 -0.00010 0.00007 3.95517 R8 3.95519 0.00001 0.00014 -0.00012 0.00003 3.95522 A1 1.58614 0.00004 0.00028 0.00012 0.00040 1.58654 A2 1.92106 0.00000 -0.00018 0.00015 -0.00003 1.92103 A3 1.90961 0.00002 0.00042 0.00009 0.00050 1.91011 A4 1.93316 0.00002 0.00024 -0.00001 0.00022 1.93339 A5 1.91786 0.00005 0.00094 -0.00004 0.00090 1.91876 A6 2.12143 -0.00009 -0.00124 -0.00021 -0.00145 2.11997 A7 1.58922 0.00003 -0.00013 0.00013 0.00000 1.58922 A8 1.91518 -0.00005 -0.00077 -0.00002 -0.00079 1.91438 A9 1.91467 -0.00005 -0.00063 0.00001 -0.00062 1.91405 A10 1.92408 0.00000 -0.00002 -0.00007 -0.00009 1.92399 A11 1.92285 0.00000 0.00012 -0.00004 0.00008 1.92293 A12 2.12351 0.00006 0.00107 0.00002 0.00109 2.12460 A13 1.62888 -0.00005 -0.00031 -0.00016 -0.00047 1.62841 A14 1.47895 -0.00002 0.00016 -0.00009 0.00007 1.47902 D1 0.00058 0.00000 -0.00012 0.00000 -0.00011 0.00047 D2 1.96448 0.00004 0.00022 0.00006 0.00028 1.96476 D3 -1.94502 -0.00007 -0.00129 -0.00002 -0.00131 -1.94633 D4 -0.00054 0.00000 0.00011 0.00000 0.00011 -0.00044 D5 -1.95340 -0.00002 0.00015 -0.00021 -0.00006 -1.95347 D6 1.93749 0.00004 0.00081 0.00013 0.00094 1.93843 D7 -0.00058 0.00000 0.00012 0.00000 0.00011 -0.00047 D8 1.95378 0.00000 -0.00008 -0.00003 -0.00011 1.95367 D9 -1.95355 -0.00001 0.00015 -0.00001 0.00013 -1.95341 D10 0.00054 0.00000 -0.00011 0.00000 -0.00011 0.00044 D11 -1.94570 0.00005 0.00078 -0.00001 0.00077 -1.94494 D12 1.94604 -0.00004 -0.00083 0.00006 -0.00077 1.94528 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002236 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-1.916745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.599725 0.534710 -0.065252 2 13 0 -1.891913 3.745751 -0.697839 3 17 0 -2.685575 2.528227 1.086053 4 35 0 -1.733022 1.694075 -2.086417 5 35 0 -1.006692 -0.818562 0.834426 6 17 0 -4.546900 -0.152209 -0.415860 7 17 0 -3.403452 4.997223 -1.425615 8 17 0 0.021950 4.471049 -0.259920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348425 0.000000 3 Cl 2.303689 2.300985 0.000000 4 Br 2.486043 2.482492 3.415806 0.000000 5 Br 2.275636 4.895345 3.752727 3.920743 0.000000 6 Cl 2.094343 4.724676 3.592355 3.757317 3.813176 7 Cl 4.733983 2.092986 3.594407 3.760024 6.683981 8 Cl 4.733481 2.093013 3.594007 3.758671 5.498698 6 7 8 6 Cl 0.000000 7 Cl 5.370636 0.000000 8 Cl 6.501787 3.656376 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5551129 0.2690674 0.2381077 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7931984331 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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= -0.000166 0.000053 -0.000031 Rot= 1.000000 -0.000008 0.000004 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31229931. 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) = -2352.41110443 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000011815 0.000031376 0.000014164 2 13 0.000010253 0.000001056 -0.000015578 3 17 -0.000008472 -0.000013288 0.000018410 4 35 0.000000600 0.000001953 -0.000019548 5 35 0.000002624 -0.000014156 -0.000003470 6 17 0.000009637 -0.000002078 0.000004736 7 17 0.000001934 -0.000002021 0.000005789 8 17 -0.000004761 -0.000002841 -0.000004504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031376 RMS 0.000011326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017253 RMS 0.000008875 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= -4.05D-07 DEPred=-1.92D-07 R= 2.12D+00 Trust test= 2.12D+00 RLast= 3.60D-03 DXMaxT set to 4.22D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.04851 0.06530 0.08887 0.10394 Eigenvalues --- 0.12618 0.13704 0.13743 0.13832 0.14700 Eigenvalues --- 0.15065 0.15894 0.16310 0.16747 0.22843 Eigenvalues --- 0.25387 0.25495 0.25638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.27606749D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.58544 -1.21038 0.93484 -0.45999 0.15008 Iteration 1 RMS(Cart)= 0.00012310 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35334 -0.00001 -0.00007 -0.00009 -0.00016 4.35318 R2 4.69794 0.00001 0.00001 0.00013 0.00014 4.69808 R3 4.30033 0.00001 -0.00001 0.00012 0.00011 4.30044 R4 3.95774 -0.00001 -0.00005 0.00001 -0.00004 3.95769 R5 4.34823 0.00002 0.00019 0.00006 0.00025 4.34848 R6 4.69123 0.00000 -0.00014 0.00009 -0.00004 4.69119 R7 3.95517 0.00000 -0.00004 0.00001 -0.00003 3.95514 R8 3.95522 -0.00001 -0.00005 0.00000 -0.00005 3.95517 A1 1.58654 0.00002 0.00010 0.00003 0.00013 1.58667 A2 1.92103 0.00001 0.00007 0.00007 0.00014 1.92117 A3 1.91011 0.00000 0.00007 0.00003 0.00011 1.91022 A4 1.93339 0.00000 0.00001 -0.00003 -0.00001 1.93337 A5 1.91876 -0.00001 0.00004 -0.00004 0.00000 1.91876 A6 2.11997 -0.00001 -0.00021 -0.00004 -0.00025 2.11972 A7 1.58922 0.00001 0.00008 0.00001 0.00009 1.58930 A8 1.91438 -0.00001 -0.00007 -0.00003 -0.00009 1.91429 A9 1.91405 0.00000 -0.00004 -0.00002 -0.00005 1.91399 A10 1.92399 0.00000 -0.00004 0.00001 -0.00003 1.92396 A11 1.92293 0.00000 -0.00001 0.00002 0.00001 1.92294 A12 2.12460 0.00000 0.00007 0.00001 0.00008 2.12467 A13 1.62841 -0.00002 -0.00012 0.00001 -0.00012 1.62829 A14 1.47902 -0.00001 -0.00006 -0.00004 -0.00010 1.47892 D1 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00046 D2 1.96476 0.00000 0.00006 -0.00001 0.00005 1.96482 D3 -1.94633 0.00000 -0.00010 0.00002 -0.00007 -1.94640 D4 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D5 -1.95347 -0.00002 -0.00012 -0.00008 -0.00020 -1.95366 D6 1.93843 0.00001 0.00012 0.00005 0.00017 1.93861 D7 -0.00047 0.00000 0.00000 0.00001 0.00001 -0.00046 D8 1.95367 0.00000 -0.00002 0.00002 0.00000 1.95367 D9 -1.95341 0.00000 -0.00001 -0.00001 -0.00003 -1.95344 D10 0.00044 0.00000 0.00000 -0.00001 -0.00001 0.00043 D11 -1.94494 0.00000 0.00004 0.00002 0.00006 -1.94488 D12 1.94528 0.00000 -0.00001 -0.00002 -0.00003 1.94525 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000365 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-9.106932D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3037 -DE/DX = 0.0 ! ! R2 R(1,4) 2.486 -DE/DX = 0.0 ! ! R3 R(1,5) 2.2756 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 2.301 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4825 -DE/DX = 0.0 ! ! R7 R(2,7) 2.093 -DE/DX = 0.0 ! ! R8 R(2,8) 2.093 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.9021 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.0667 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.4415 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.775 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.9368 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.4655 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.0554 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.686 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.6669 -DE/DX = 0.0 ! ! A10 A(4,2,7) 110.2365 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.1758 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.7306 -DE/DX = 0.0 ! ! A13 A(1,3,2) 93.3009 -DE/DX = 0.0 ! ! A14 A(1,4,2) 84.7416 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0268 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 112.5726 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -111.5165 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0249 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -111.9253 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 111.0641 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0269 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 111.9369 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.9223 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.025 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -111.4367 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.4561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.599725 0.534710 -0.065252 2 13 0 -1.891913 3.745751 -0.697839 3 17 0 -2.685575 2.528227 1.086053 4 35 0 -1.733022 1.694075 -2.086417 5 35 0 -1.006692 -0.818562 0.834426 6 17 0 -4.546900 -0.152209 -0.415860 7 17 0 -3.403452 4.997223 -1.425615 8 17 0 0.021950 4.471049 -0.259920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348425 0.000000 3 Cl 2.303689 2.300985 0.000000 4 Br 2.486043 2.482492 3.415806 0.000000 5 Br 2.275636 4.895345 3.752727 3.920743 0.000000 6 Cl 2.094343 4.724676 3.592355 3.757317 3.813176 7 Cl 4.733983 2.092986 3.594407 3.760024 6.683981 8 Cl 4.733481 2.093013 3.594007 3.758671 5.498698 6 7 8 6 Cl 0.000000 7 Cl 5.370636 0.000000 8 Cl 6.501787 3.656376 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5551129 0.2690674 0.2381077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59195-101.53748-101.53709-101.53699 -56.16139 Alpha occ. eigenvalues -- -56.16108 -9.52762 -9.47124 -9.47085 -9.47077 Alpha occ. eigenvalues -- -7.28574 -7.28465 -7.28128 -7.23088 -7.23049 Alpha occ. eigenvalues -- -7.23041 -7.22619 -7.22599 -7.22581 -7.22572 Alpha occ. eigenvalues -- -7.22560 -7.22552 -4.25041 -4.24905 -2.80434 Alpha occ. eigenvalues -- -2.80359 -2.80323 -2.80233 -2.80175 -2.80029 Alpha occ. eigenvalues -- -0.90102 -0.84316 -0.83837 -0.83122 -0.82858 Alpha occ. eigenvalues -- -0.77973 -0.50589 -0.49656 -0.44596 -0.43211 Alpha occ. eigenvalues -- -0.42671 -0.40576 -0.39824 -0.39198 -0.38527 Alpha occ. eigenvalues -- -0.36605 -0.35885 -0.35621 -0.35051 -0.34868 Alpha occ. eigenvalues -- -0.34403 -0.33881 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06712 -0.05433 -0.03101 0.01315 0.01843 Alpha virt. eigenvalues -- 0.02906 0.02970 0.04920 0.08645 0.11697 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15640 0.17578 0.18226 Alpha virt. eigenvalues -- 0.20599 0.29668 0.32481 0.33240 0.33570 Alpha virt. eigenvalues -- 0.33707 0.34491 0.36735 0.39389 0.39706 Alpha virt. eigenvalues -- 0.43019 0.43556 0.44023 0.46706 0.47135 Alpha virt. eigenvalues -- 0.49452 0.50942 0.51697 0.53549 0.53893 Alpha virt. eigenvalues -- 0.56053 0.57058 0.58875 0.59655 0.60945 Alpha virt. eigenvalues -- 0.61462 0.62792 0.64016 0.64567 0.65288 Alpha virt. eigenvalues -- 0.66665 0.68788 0.74489 0.81035 0.82829 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85418 0.85529 Alpha virt. eigenvalues -- 0.85965 0.87227 0.91798 0.92486 0.93952 Alpha virt. eigenvalues -- 0.96240 0.97547 1.00932 1.05250 1.09473 Alpha virt. eigenvalues -- 1.23095 1.24786 1.27595 19.27185 19.58398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308403 -0.041127 0.191298 0.216910 0.443737 0.413448 2 Al -0.041127 11.287486 0.196656 0.220191 -0.002397 -0.004820 3 Cl 0.191298 0.196656 16.897013 -0.048838 -0.018336 -0.018467 4 Br 0.216910 0.220191 -0.048838 6.802641 -0.017941 -0.017853 5 Br 0.443737 -0.002397 -0.018336 -0.017941 6.761887 -0.017224 6 Cl 0.413448 -0.004820 -0.018467 -0.017853 -0.017224 16.829534 7 Cl -0.004089 0.418366 -0.018340 -0.017762 -0.000002 0.000043 8 Cl -0.004019 0.417721 -0.018453 -0.017902 0.000021 -0.000002 7 8 1 Al -0.004089 -0.004019 2 Al 0.418366 0.417721 3 Cl -0.018340 -0.018453 4 Br -0.017762 -0.017902 5 Br -0.000002 0.000021 6 Cl 0.000043 -0.000002 7 Cl 16.823032 -0.017305 8 Cl -0.017305 16.822975 Mulliken charges: 1 1 Al 0.475439 2 Al 0.507924 3 Cl -0.162534 4 Br -0.119446 5 Br -0.149744 6 Cl -0.184660 7 Cl -0.183942 8 Cl -0.183036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475439 2 Al 0.507924 3 Cl -0.162534 4 Br -0.119446 5 Br -0.149744 6 Cl -0.184660 7 Cl -0.183942 8 Cl -0.183036 Electronic spatial extent (au): = 7455.1633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0756 Y= 0.1145 Z= -0.0141 Tot= 0.1379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.1985 YY= -115.0718 ZZ= -105.1266 XY= -1.2945 XZ= -2.7140 YZ= 2.8373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0662 YY= -3.9395 ZZ= 6.0057 XY= -1.2945 XZ= -2.7140 YZ= 2.8373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 744.8707 YYY= -706.1449 ZZZ= 123.6104 XYY= 247.9044 XXY= -226.3797 XXZ= 56.5283 XZZ= 231.6835 YZZ= -214.8896 YYZ= 55.4446 XYZ= -12.3706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4502.8142 YYYY= -5761.8013 ZZZZ= -887.3832 XXXY= 1352.3834 XXXZ= -383.7918 YYYX= 1390.5213 YYYZ= 584.7715 ZZZX= -336.7343 ZZZY= 497.4016 XXYY= -1702.9277 XXZZ= -865.2834 YYZZ= -1049.5856 XXYZ= 212.4610 YYXZ= -162.2980 ZZXY= 434.8018 N-N= 7.907931984331D+02 E-N=-7.165641575262D+03 KE= 2.329887045444D+03 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Jan-2014 \0\\# opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput\\Isom er 3 GEN Optimisation\\0,1\Al,-2.5997252118,0.5347095789,-0.0652515547 \Al,-1.891913119,3.7457506039,-0.6978390447\Cl,-2.6855746111,2.5282271 464,1.0860525411\Br,-1.7330223003,1.6940748391,-2.0864169487\Br,-1.006 6918499,-0.8185618825,0.8344263053\Cl,-4.5469000349,-0.1522093006,-0.4 158596905\Cl,-3.4034520907,4.997222889,-1.4256150777\Cl,0.0219502177,4 .4710491257,-0.2599195302\\Version=ES64L-G09RevD.01\HF=-2352.4111044\R MSD=8.921e-09\RMSF=1.133e-05\Dipole=-0.0297343,0.0450384,-0.0055311\Qu adrupole=-1.5361722,-2.9289383,4.4651105,-0.9624571,-2.0177603,2.10943 63\PG=C01 [X(Al2Br2Cl4)]\\@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 3 minutes 32.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 17:56:13 2014.