Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86309/Gau-28359.inp" -scrdir="/home/scan-user-1/run/86309/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28360. 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=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341132.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; --------------- Al2Cl4Br2_1_GEN --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.69291 -0.0001 0.00003 Al -1.69288 0.00029 -0.00003 Cl 2.73792 -1.82055 -0.0031 Cl 2.73824 1.82017 0.00315 Cl -2.73776 1.82082 0.00315 Cl -2.73831 -1.81991 -0.00316 Br 0.00003 0.00307 -1.75545 Br 0. -0.00297 1.75545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0991 estimate D2E/DX2 ! ! R2 R(1,4) 2.0991 estimate D2E/DX2 ! ! R3 R(1,7) 2.4388 estimate D2E/DX2 ! ! R4 R(1,8) 2.4387 estimate D2E/DX2 ! ! R5 R(2,5) 2.0991 estimate D2E/DX2 ! ! R6 R(2,6) 2.0991 estimate D2E/DX2 ! ! R7 R(2,7) 2.4387 estimate D2E/DX2 ! ! R8 R(2,8) 2.4388 estimate D2E/DX2 ! ! A1 A(3,1,4) 120.2748 estimate D2E/DX2 ! ! A2 A(3,1,7) 110.2205 estimate D2E/DX2 ! ! A3 A(3,1,8) 110.221 estimate D2E/DX2 ! ! A4 A(4,1,7) 110.2203 estimate D2E/DX2 ! ! A5 A(4,1,8) 110.2215 estimate D2E/DX2 ! ! A6 A(7,1,8) 92.0787 estimate D2E/DX2 ! ! A7 A(5,2,6) 120.2757 estimate D2E/DX2 ! ! A8 A(5,2,7) 110.2216 estimate D2E/DX2 ! ! A9 A(5,2,8) 110.219 estimate D2E/DX2 ! ! A10 A(6,2,7) 110.2212 estimate D2E/DX2 ! ! A11 A(6,2,8) 110.2205 estimate D2E/DX2 ! ! A12 A(7,2,8) 92.0786 estimate D2E/DX2 ! ! A13 A(1,7,2) 87.9214 estimate D2E/DX2 ! ! A14 A(1,8,2) 87.9212 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 112.4572 estimate D2E/DX2 ! ! D2 D(4,1,7,2) -112.4529 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0024 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -112.4568 estimate D2E/DX2 ! ! D5 D(4,1,8,2) 112.452 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -0.0024 estimate D2E/DX2 ! ! D7 D(5,2,7,1) 112.4505 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -112.4567 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -0.0024 estimate D2E/DX2 ! ! D10 D(5,2,8,1) -112.4529 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 112.4574 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0024 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 1.692909 -0.000095 0.000029 2 13 0 -1.692877 0.000293 -0.000029 3 17 0 2.737924 -1.820545 -0.003099 4 17 0 2.738240 1.820172 0.003146 5 17 0 -2.737761 1.820817 0.003152 6 17 0 -2.738311 -1.819913 -0.003156 7 35 0 0.000033 0.003068 -1.755448 8 35 0 0.000001 -0.002970 1.755452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.385786 0.000000 3 Cl 2.099072 4.790351 0.000000 4 Cl 2.099071 4.790278 3.640722 0.000000 5 Cl 4.790257 2.099071 6.575917 5.476001 0.000000 6 Cl 4.790351 2.099069 5.476235 6.575931 3.640736 7 Br 2.438758 2.438739 3.727243 3.727237 3.727251 8 Br 2.438741 2.438762 3.727238 3.727248 3.727210 6 7 8 6 Cl 0.000000 7 Br 3.727240 0.000000 8 Br 3.727242 3.510905 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): 0.5320336 0.3032027 0.2990966 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 754.8330853851 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 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= 5.49D-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=31230191. 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) = -2352.40498700 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53539-101.53539-101.53538-101.53538 -56.15692 Alpha occ. eigenvalues -- -56.15691 -9.46913 -9.46911 -9.46909 -9.46908 Alpha occ. eigenvalues -- -7.22875 -7.22874 -7.22872 -7.22872 -7.22408 Alpha occ. eigenvalues -- -7.22407 -7.22405 -7.22405 -7.22389 -7.22387 Alpha occ. eigenvalues -- -7.22387 -7.22386 -4.24688 -4.24688 -2.80097 Alpha occ. eigenvalues -- -2.80097 -2.80014 -2.80014 -2.79793 -2.79792 Alpha occ. eigenvalues -- -0.86184 -0.84001 -0.83207 -0.83202 -0.82927 Alpha occ. eigenvalues -- -0.82912 -0.49907 -0.48964 -0.43874 -0.42807 Alpha occ. eigenvalues -- -0.42051 -0.40468 -0.40356 -0.38499 -0.37527 Alpha occ. eigenvalues -- -0.37142 -0.35735 -0.35672 -0.35374 -0.34761 Alpha occ. eigenvalues -- -0.34615 -0.34008 -0.33770 -0.33394 Alpha virt. eigenvalues -- -0.06239 -0.05580 -0.02681 0.01772 0.02037 Alpha virt. eigenvalues -- 0.02880 0.03427 0.04577 0.08881 0.11758 Alpha virt. eigenvalues -- 0.13716 0.15000 0.15846 0.17898 0.18048 Alpha virt. eigenvalues -- 0.21229 0.31489 0.32975 0.33055 0.33889 Alpha virt. eigenvalues -- 0.34229 0.34446 0.34610 0.41673 0.42740 Alpha virt. eigenvalues -- 0.42942 0.43582 0.44032 0.45712 0.46461 Alpha virt. eigenvalues -- 0.48842 0.49805 0.51605 0.53598 0.55600 Alpha virt. eigenvalues -- 0.55947 0.57228 0.60062 0.60834 0.61277 Alpha virt. eigenvalues -- 0.61978 0.62062 0.62949 0.64327 0.67417 Alpha virt. eigenvalues -- 0.68708 0.68753 0.79564 0.85135 0.85204 Alpha virt. eigenvalues -- 0.85276 0.85434 0.85526 0.85635 0.85731 Alpha virt. eigenvalues -- 0.86744 0.89074 0.90134 0.91963 0.93071 Alpha virt. eigenvalues -- 0.94720 0.95164 0.99019 1.02411 1.19997 Alpha virt. eigenvalues -- 1.20951 1.27176 1.27793 19.15568 19.88541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.317678 -0.042979 0.414170 0.414170 -0.004896 -0.004896 2 Al -0.042979 11.317678 -0.004896 -0.004896 0.414170 0.414171 3 Cl 0.414170 -0.004896 16.835848 -0.018529 -0.000002 0.000052 4 Cl 0.414170 -0.004896 -0.018529 16.835847 0.000052 -0.000002 5 Cl -0.004896 0.414170 -0.000002 0.000052 16.835848 -0.018528 6 Cl -0.004896 0.414171 0.000052 -0.000002 -0.018528 16.835844 7 Br 0.222029 0.222038 -0.018503 -0.018504 -0.018503 -0.018503 8 Br 0.222039 0.222029 -0.018504 -0.018503 -0.018505 -0.018503 7 8 1 Al 0.222029 0.222039 2 Al 0.222038 0.222029 3 Cl -0.018503 -0.018504 4 Cl -0.018504 -0.018503 5 Cl -0.018503 -0.018505 6 Cl -0.018503 -0.018503 7 Br 6.765859 -0.052502 8 Br -0.052502 6.765863 Mulliken charges: 1 1 Al 0.462684 2 Al 0.462684 3 Cl -0.189637 4 Cl -0.189636 5 Cl -0.189636 6 Cl -0.189634 7 Br -0.083411 8 Br -0.083413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.462684 2 Al 0.462684 3 Cl -0.189637 4 Cl -0.189636 5 Cl -0.189636 6 Cl -0.189634 7 Br -0.083411 8 Br -0.083413 Electronic spatial extent (au): = 3294.2376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.1914 YY= -114.4163 ZZ= -103.1643 XY= 0.0004 XZ= 0.0001 YZ= -0.0194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6007 YY= -2.8256 ZZ= 8.4263 XY= 0.0004 XZ= 0.0001 YZ= -0.0194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0077 YYY= -0.0351 ZZZ= -0.0020 XYY= -0.0023 XXY= -0.0113 XXZ= -0.0009 XZZ= -0.0021 YZZ= -0.0105 YYZ= -0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2961.1985 YYYY= -1150.1163 ZZZZ= -680.5485 XXXY= 0.0979 XXXZ= -0.0067 YYYX= 0.1111 YYYZ= -0.3706 ZZZX= -0.0058 ZZZY= -0.4411 XXYY= -704.4818 XXZZ= -570.6722 YYZZ= -311.9360 XXYZ= -0.2310 YYXZ= -0.0028 ZZXY= 0.0297 N-N= 7.548330853851D+02 E-N=-7.094436042256D+03 KE= 2.329922227942D+03 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.010924586 -0.000001390 -0.000000472 2 13 -0.010923553 0.000002024 0.000002303 3 17 -0.000872679 0.000695026 0.000000905 4 17 -0.000872635 -0.000694659 -0.000000755 5 17 0.000872013 -0.000695102 -0.000001770 6 17 0.000872257 0.000694561 0.000000573 7 35 0.000000550 0.000017507 -0.010169490 8 35 -0.000000541 -0.000017968 0.010168705 ------------------------------------------------------------------- Cartesian Forces: Max 0.010924586 RMS 0.004332377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006846515 RMS 0.002396839 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 0.08029 0.08030 0.09396 0.09463 Eigenvalues --- 0.09671 0.14035 0.14035 0.14035 0.14035 Eigenvalues --- 0.15867 0.16301 0.17291 0.25000 0.25334 Eigenvalues --- 0.25334 0.25334 0.25334 RFO step: Lambda=-2.30344322D-03 EMin= 2.30000004D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02551425 RMS(Int)= 0.00001001 Iteration 2 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96667 -0.00104 0.00000 -0.00406 -0.00406 3.96261 R2 3.96667 -0.00104 0.00000 -0.00406 -0.00406 3.96261 R3 4.60858 0.00685 0.00000 0.08288 0.08288 4.69147 R4 4.60855 0.00685 0.00000 0.08289 0.08289 4.69144 R5 3.96667 -0.00104 0.00000 -0.00406 -0.00406 3.96261 R6 3.96667 -0.00104 0.00000 -0.00406 -0.00406 3.96261 R7 4.60855 0.00685 0.00000 0.08289 0.08289 4.69144 R8 4.60859 0.00685 0.00000 0.08288 0.08288 4.69147 A1 2.09919 0.00079 0.00000 0.00429 0.00429 2.10349 A2 1.92371 -0.00034 0.00000 -0.00165 -0.00165 1.92206 A3 1.92372 -0.00034 0.00000 -0.00165 -0.00165 1.92207 A4 1.92371 -0.00034 0.00000 -0.00165 -0.00165 1.92206 A5 1.92373 -0.00034 0.00000 -0.00165 -0.00165 1.92207 A6 1.60708 0.00047 0.00000 0.00144 0.00144 1.60852 A7 2.09921 0.00079 0.00000 0.00429 0.00429 2.10350 A8 1.92373 -0.00034 0.00000 -0.00166 -0.00166 1.92207 A9 1.92368 -0.00034 0.00000 -0.00164 -0.00164 1.92204 A10 1.92372 -0.00034 0.00000 -0.00166 -0.00166 1.92207 A11 1.92371 -0.00034 0.00000 -0.00165 -0.00165 1.92206 A12 1.60708 0.00047 0.00000 0.00144 0.00144 1.60852 A13 1.53452 -0.00047 0.00000 -0.00144 -0.00144 1.53308 A14 1.53452 -0.00047 0.00000 -0.00144 -0.00144 1.53307 D1 1.96275 -0.00024 0.00000 -0.00152 -0.00152 1.96122 D2 -1.96267 0.00024 0.00000 0.00150 0.00150 -1.96118 D3 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D4 -1.96274 0.00024 0.00000 0.00152 0.00152 -1.96122 D5 1.96266 -0.00024 0.00000 -0.00149 -0.00149 1.96116 D6 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D7 1.96263 -0.00024 0.00000 -0.00149 -0.00149 1.96115 D8 -1.96274 0.00024 0.00000 0.00152 0.00152 -1.96122 D9 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D10 -1.96267 0.00024 0.00000 0.00150 0.00150 -1.96117 D11 1.96275 -0.00024 0.00000 -0.00153 -0.00153 1.96122 D12 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.006847 0.000450 NO RMS Force 0.002397 0.000300 NO Maximum Displacement 0.062011 0.001800 NO RMS Displacement 0.025506 0.001200 NO Predicted change in Energy=-1.183544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.722068 -0.000098 0.000028 2 13 0 -1.722034 0.000299 -0.000021 3 17 0 2.762089 -1.820933 -0.003105 4 17 0 2.762442 1.820535 0.003150 5 17 0 -2.761967 1.821184 0.003142 6 17 0 -2.762477 -1.820293 -0.003157 7 35 0 0.000032 0.003143 -1.788258 8 35 0 0.000004 -0.003009 1.788267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.444102 0.000000 3 Cl 2.096925 4.839861 0.000000 4 Cl 2.096924 4.839813 3.641474 0.000000 5 Cl 4.839798 2.096925 6.616665 5.524409 0.000000 6 Cl 4.839862 2.096923 5.524566 6.616676 3.641483 7 Br 2.482616 2.482601 3.760716 3.760713 3.760722 8 Br 2.482602 2.482619 3.760715 3.760720 3.760695 6 7 8 6 Cl 0.000000 7 Br 3.760713 0.000000 8 Br 3.760721 3.576530 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): 0.5218462 0.2988688 0.2917862 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 750.0879465014 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 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= 5.95D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000007 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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=31230191. 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) = -2352.40621703 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0097 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.003242315 -0.000000530 -0.000000497 2 13 -0.003241666 0.000000756 0.000001200 3 17 -0.001013175 0.000503131 0.000000626 4 17 -0.001013183 -0.000502877 -0.000000412 5 17 0.001012788 -0.000503272 -0.000001048 6 17 0.001012945 0.000502815 0.000000450 7 35 0.000000207 0.000000849 -0.000385095 8 35 -0.000000232 -0.000000872 0.000384776 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242315 RMS 0.001049491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191481 RMS 0.000606079 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= -1.23D-03 DEPred=-1.18D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9866D-01 Trust test= 1.04D+00 RLast= 1.66D-01 DXMaxT set to 4.99D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07314 0.08029 0.09348 0.09424 Eigenvalues --- 0.09675 0.14045 0.14045 0.14045 0.14045 Eigenvalues --- 0.16257 0.16306 0.17286 0.24994 0.25297 Eigenvalues --- 0.25334 0.25334 0.25334 RFO step: Lambda=-7.01087596D-05 EMin= 2.30000001D-03 Quartic linear search produced a step of 0.11599. Iteration 1 RMS(Cart)= 0.00395142 RMS(Int)= 0.00001541 Iteration 2 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96261 -0.00094 -0.00047 -0.00380 -0.00427 3.95834 R2 3.96261 -0.00094 -0.00047 -0.00380 -0.00427 3.95834 R3 4.69147 0.00056 0.00961 0.00130 0.01091 4.70238 R4 4.69144 0.00056 0.00961 0.00130 0.01092 4.70235 R5 3.96261 -0.00094 -0.00047 -0.00380 -0.00427 3.95834 R6 3.96261 -0.00094 -0.00047 -0.00380 -0.00427 3.95834 R7 4.69144 0.00056 0.00961 0.00130 0.01092 4.70235 R8 4.69147 0.00056 0.00961 0.00130 0.01091 4.70238 A1 2.10349 0.00119 0.00050 0.00818 0.00868 2.11216 A2 1.92206 -0.00027 -0.00019 -0.00185 -0.00205 1.92001 A3 1.92207 -0.00027 -0.00019 -0.00185 -0.00205 1.92002 A4 1.92206 -0.00026 -0.00019 -0.00185 -0.00205 1.92001 A5 1.92207 -0.00027 -0.00019 -0.00185 -0.00205 1.92002 A6 1.60852 -0.00061 0.00017 -0.00405 -0.00389 1.60463 A7 2.10350 0.00119 0.00050 0.00817 0.00867 2.11217 A8 1.92207 -0.00027 -0.00019 -0.00185 -0.00205 1.92002 A9 1.92204 -0.00026 -0.00019 -0.00185 -0.00204 1.92000 A10 1.92207 -0.00027 -0.00019 -0.00185 -0.00205 1.92001 A11 1.92206 -0.00026 -0.00019 -0.00185 -0.00205 1.92001 A12 1.60852 -0.00061 0.00017 -0.00405 -0.00389 1.60463 A13 1.53308 0.00061 -0.00017 0.00405 0.00389 1.53697 A14 1.53307 0.00061 -0.00017 0.00405 0.00389 1.53696 D1 1.96122 -0.00059 -0.00018 -0.00405 -0.00422 1.95701 D2 -1.96118 0.00059 0.00017 0.00401 0.00418 -1.95700 D3 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D4 -1.96122 0.00059 0.00018 0.00405 0.00422 -1.95700 D5 1.96116 -0.00059 -0.00017 -0.00401 -0.00417 1.95699 D6 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D7 1.96115 -0.00059 -0.00017 -0.00400 -0.00417 1.95698 D8 -1.96122 0.00059 0.00018 0.00404 0.00421 -1.95701 D9 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D10 -1.96117 0.00059 0.00017 0.00401 0.00418 -1.95700 D11 1.96122 -0.00059 -0.00018 -0.00405 -0.00422 1.95701 D12 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.014153 0.001800 NO RMS Displacement 0.003947 0.001200 NO Predicted change in Energy=-4.579406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.729558 -0.000098 0.000026 2 13 0 -1.729521 0.000302 -0.000016 3 17 0 2.760531 -1.823476 -0.003113 4 17 0 2.760940 1.823049 0.003159 5 17 0 -2.760467 1.823696 0.003140 6 17 0 -2.760920 -1.822834 -0.003161 7 35 0 0.000032 0.003171 -1.789057 8 35 0 0.000006 -0.002983 1.789068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.459079 0.000000 3 Cl 2.094666 4.846312 0.000000 4 Cl 2.094665 4.846303 3.646530 0.000000 5 Cl 4.846293 2.094665 6.616896 5.521406 0.000000 6 Cl 4.846315 2.094664 5.521451 6.616905 3.646536 7 Br 2.488391 2.488379 3.761195 3.761197 3.761201 8 Br 2.488378 2.488392 3.761197 3.761199 3.761183 6 7 8 6 Cl 0.000000 7 Br 3.761193 0.000000 8 Br 3.761204 3.578130 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): 0.5209104 0.2986036 0.2916743 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 749.7992127709 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 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= 6.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.40628316 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0097 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001202932 -0.000000163 -0.000000501 2 13 -0.001202537 0.000000419 0.000000719 3 17 -0.000509801 0.000082472 -0.000000104 4 17 -0.000509761 -0.000082386 0.000000298 5 17 0.000509585 -0.000082579 -0.000000098 6 17 0.000509616 0.000082347 -0.000000197 7 35 0.000000198 -0.000000408 0.000306045 8 35 -0.000000233 0.000000298 -0.000306163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202932 RMS 0.000415676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762701 RMS 0.000317279 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= -6.61D-05 DEPred=-4.58D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 8.3865D-01 9.1721D-02 Trust test= 1.44D+00 RLast= 3.06D-02 DXMaxT set to 4.99D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05816 0.08029 0.09352 0.09410 Eigenvalues --- 0.09759 0.13078 0.13976 0.13976 0.13976 Eigenvalues --- 0.13976 0.16386 0.17326 0.24834 0.25039 Eigenvalues --- 0.25334 0.25334 0.25334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.12502215D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65225 -0.65225 Iteration 1 RMS(Cart)= 0.00430798 RMS(Int)= 0.00001786 Iteration 2 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95834 -0.00032 -0.00279 -0.00004 -0.00283 3.95552 R2 3.95834 -0.00032 -0.00278 -0.00004 -0.00283 3.95552 R3 4.70238 -0.00005 0.00712 -0.00336 0.00375 4.70613 R4 4.70235 -0.00005 0.00712 -0.00336 0.00376 4.70611 R5 3.95834 -0.00032 -0.00278 -0.00004 -0.00283 3.95552 R6 3.95834 -0.00032 -0.00278 -0.00004 -0.00283 3.95552 R7 4.70235 -0.00005 0.00712 -0.00336 0.00376 4.70612 R8 4.70238 -0.00005 0.00712 -0.00337 0.00375 4.70613 A1 2.11216 0.00076 0.00566 0.00358 0.00924 2.12140 A2 1.92001 -0.00018 -0.00134 -0.00091 -0.00226 1.91775 A3 1.92002 -0.00018 -0.00134 -0.00091 -0.00226 1.91776 A4 1.92001 -0.00018 -0.00134 -0.00090 -0.00225 1.91776 A5 1.92002 -0.00018 -0.00134 -0.00091 -0.00226 1.91776 A6 1.60463 -0.00035 -0.00254 -0.00131 -0.00386 1.60077 A7 2.11217 0.00076 0.00566 0.00358 0.00923 2.12140 A8 1.92002 -0.00018 -0.00134 -0.00091 -0.00226 1.91776 A9 1.92000 -0.00018 -0.00133 -0.00090 -0.00225 1.91775 A10 1.92001 -0.00018 -0.00134 -0.00091 -0.00226 1.91775 A11 1.92001 -0.00018 -0.00134 -0.00091 -0.00226 1.91776 A12 1.60463 -0.00035 -0.00254 -0.00131 -0.00386 1.60077 A13 1.53697 0.00035 0.00254 0.00131 0.00386 1.54082 A14 1.53696 0.00035 0.00254 0.00131 0.00386 1.54082 D1 1.95701 -0.00037 -0.00275 -0.00168 -0.00441 1.95259 D2 -1.95700 0.00037 0.00272 0.00168 0.00440 -1.95260 D3 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D4 -1.95700 0.00037 0.00275 0.00168 0.00441 -1.95259 D5 1.95699 -0.00037 -0.00272 -0.00168 -0.00439 1.95260 D6 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D7 1.95698 -0.00037 -0.00272 -0.00168 -0.00439 1.95259 D8 -1.95701 0.00037 0.00275 0.00168 0.00441 -1.95259 D9 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D10 -1.95700 0.00037 0.00272 0.00168 0.00439 -1.95260 D11 1.95701 -0.00037 -0.00275 -0.00168 -0.00442 1.95259 D12 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.009129 0.001800 NO RMS Displacement 0.004303 0.001200 NO Predicted change in Energy=-1.930693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734389 -0.000098 0.000023 2 13 0 -1.734350 0.000305 -0.000011 3 17 0 2.756182 -1.826922 -0.003122 4 17 0 2.756623 1.826479 0.003170 5 17 0 -2.756153 1.827124 0.003141 6 17 0 -2.756573 -1.826279 -0.003165 7 35 0 0.000032 0.003182 -1.787145 8 35 0 0.000007 -0.002963 1.787157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468739 0.000000 3 Cl 2.093169 4.848056 0.000000 4 Cl 2.093169 4.848068 3.653406 0.000000 5 Cl 4.848062 2.093169 6.613465 5.512776 0.000000 6 Cl 4.848059 2.093169 5.512755 6.613472 3.653408 7 Br 2.490376 2.490369 3.758774 3.758781 3.758781 8 Br 2.490368 2.490376 3.758780 3.758777 3.758769 6 7 8 6 Cl 0.000000 7 Br 3.758774 0.000000 8 Br 3.758785 3.574307 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): 0.5205478 0.2987245 0.2922678 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 749.8372469237 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 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= 6.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000006 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.40630543 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0097 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000086862 0.000000060 -0.000000390 2 13 0.000087003 0.000000136 0.000000304 3 17 -0.000065288 -0.000141839 -0.000000511 4 17 -0.000065225 0.000141785 0.000000652 5 17 0.000065220 0.000141779 0.000000470 6 17 0.000065179 -0.000141810 -0.000000554 7 35 0.000000146 -0.000000287 0.000233377 8 35 -0.000000174 0.000000177 -0.000233348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233377 RMS 0.000096065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240370 RMS 0.000105079 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= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 8.3865D-01 6.8034D-02 Trust test= 1.15D+00 RLast= 2.27D-02 DXMaxT set to 4.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05729 0.08029 0.09360 0.09401 Eigenvalues --- 0.09485 0.09844 0.13907 0.13907 0.13907 Eigenvalues --- 0.13907 0.16468 0.17369 0.24943 0.25334 Eigenvalues --- 0.25334 0.25334 0.26258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.11105616D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63235 -1.02784 0.39549 Iteration 1 RMS(Cart)= 0.00213446 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95552 0.00009 -0.00010 0.00038 0.00028 3.95580 R2 3.95552 0.00009 -0.00010 0.00038 0.00028 3.95580 R3 4.70613 -0.00016 -0.00194 0.00019 -0.00175 4.70438 R4 4.70611 -0.00016 -0.00194 0.00019 -0.00175 4.70437 R5 3.95552 0.00009 -0.00010 0.00038 0.00028 3.95580 R6 3.95552 0.00009 -0.00010 0.00038 0.00028 3.95580 R7 4.70612 -0.00016 -0.00194 0.00019 -0.00175 4.70437 R8 4.70613 -0.00016 -0.00194 0.00019 -0.00175 4.70438 A1 2.12140 0.00024 0.00241 0.00051 0.00292 2.12432 A2 1.91775 -0.00008 -0.00062 -0.00023 -0.00084 1.91691 A3 1.91776 -0.00008 -0.00062 -0.00023 -0.00084 1.91692 A4 1.91776 -0.00008 -0.00061 -0.00023 -0.00084 1.91692 A5 1.91776 -0.00008 -0.00062 -0.00023 -0.00084 1.91691 A6 1.60077 0.00000 -0.00090 0.00036 -0.00054 1.60023 A7 2.12140 0.00024 0.00241 0.00051 0.00292 2.12432 A8 1.91776 -0.00008 -0.00062 -0.00023 -0.00084 1.91692 A9 1.91775 -0.00008 -0.00061 -0.00023 -0.00084 1.91691 A10 1.91775 -0.00008 -0.00062 -0.00023 -0.00084 1.91691 A11 1.91776 -0.00008 -0.00062 -0.00023 -0.00084 1.91692 A12 1.60077 0.00000 -0.00090 0.00036 -0.00054 1.60023 A13 1.54082 0.00000 0.00090 -0.00036 0.00054 1.54136 A14 1.54082 0.00000 0.00090 -0.00036 0.00054 1.54136 D1 1.95259 -0.00010 -0.00112 -0.00014 -0.00127 1.95132 D2 -1.95260 0.00010 0.00113 0.00015 0.00128 -1.95132 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95259 0.00010 0.00112 0.00014 0.00127 -1.95131 D5 1.95260 -0.00010 -0.00112 -0.00015 -0.00127 1.95133 D6 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95259 -0.00010 -0.00112 -0.00015 -0.00127 1.95132 D8 -1.95259 0.00010 0.00112 0.00014 0.00127 -1.95132 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95260 0.00010 0.00113 0.00015 0.00128 -1.95133 D11 1.95259 -0.00010 -0.00112 -0.00014 -0.00127 1.95132 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.005207 0.001800 NO RMS Displacement 0.002135 0.001200 NO Predicted change in Energy=-1.639546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734229 -0.000098 0.000021 2 13 0 -1.734190 0.000305 -0.000009 3 17 0 2.753434 -1.828538 -0.003127 4 17 0 2.753868 1.828099 0.003176 5 17 0 -2.753398 1.828743 0.003142 6 17 0 -2.753824 -1.827894 -0.003167 7 35 0 0.000032 0.003175 -1.786010 8 35 0 0.000007 -0.002964 1.786022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468419 0.000000 3 Cl 2.093318 4.845972 0.000000 4 Cl 2.093317 4.845978 3.656642 0.000000 5 Cl 4.845974 2.093318 6.610668 5.507266 0.000000 6 Cl 4.845975 2.093317 5.507258 6.610673 3.656643 7 Br 2.489449 2.489445 3.757002 3.757012 3.757012 8 Br 2.489445 2.489449 3.757011 3.757005 3.757000 6 7 8 6 Cl 0.000000 7 Br 3.757003 0.000000 8 Br 3.757014 3.572038 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): 0.5204475 0.2989585 0.2927403 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 749.9628040390 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 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= 6.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.40630776 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0097 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000060739 0.000000008 -0.000000224 2 13 0.000060790 0.000000043 0.000000177 3 17 -0.000002806 -0.000045671 -0.000000347 4 17 -0.000002770 0.000045624 0.000000431 5 17 0.000002784 0.000045656 0.000000325 6 17 0.000002750 -0.000045633 -0.000000388 7 35 0.000000079 0.000000243 -0.000032228 8 35 -0.000000088 -0.000000270 0.000032253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060790 RMS 0.000027256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073889 RMS 0.000034383 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= -2.33D-06 DEPred=-1.64D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.03D-03 DXNew= 8.3865D-01 2.1079D-02 Trust test= 1.42D+00 RLast= 7.03D-03 DXMaxT set to 4.99D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05715 0.07524 0.08029 0.09362 Eigenvalues --- 0.09401 0.09864 0.13894 0.13894 0.13894 Eigenvalues --- 0.13894 0.16486 0.17379 0.24990 0.25334 Eigenvalues --- 0.25334 0.25334 0.25501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.08066712D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.86563 -1.35129 0.77402 -0.28836 Iteration 1 RMS(Cart)= 0.00076668 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95580 0.00004 0.00038 -0.00012 0.00027 3.95606 R2 3.95580 0.00004 0.00038 -0.00012 0.00027 3.95606 R3 4.70438 -0.00001 -0.00019 -0.00007 -0.00026 4.70411 R4 4.70437 -0.00001 -0.00019 -0.00007 -0.00026 4.70411 R5 3.95580 0.00004 0.00038 -0.00012 0.00027 3.95606 R6 3.95580 0.00004 0.00038 -0.00012 0.00027 3.95606 R7 4.70437 -0.00001 -0.00019 -0.00007 -0.00026 4.70411 R8 4.70438 -0.00001 -0.00019 -0.00007 -0.00026 4.70411 A1 2.12432 0.00005 0.00054 0.00007 0.00061 2.12492 A2 1.91691 -0.00003 -0.00022 -0.00006 -0.00029 1.91662 A3 1.91692 -0.00003 -0.00022 -0.00006 -0.00029 1.91663 A4 1.91692 -0.00003 -0.00022 -0.00006 -0.00028 1.91663 A5 1.91691 -0.00003 -0.00023 -0.00006 -0.00029 1.91663 A6 1.60023 0.00007 0.00028 0.00020 0.00048 1.60071 A7 2.12432 0.00005 0.00054 0.00007 0.00061 2.12492 A8 1.91692 -0.00003 -0.00022 -0.00006 -0.00029 1.91663 A9 1.91691 -0.00003 -0.00022 -0.00006 -0.00029 1.91662 A10 1.91691 -0.00003 -0.00022 -0.00006 -0.00029 1.91663 A11 1.91692 -0.00003 -0.00022 -0.00006 -0.00028 1.91663 A12 1.60023 0.00007 0.00028 0.00020 0.00048 1.60071 A13 1.54136 -0.00007 -0.00028 -0.00020 -0.00048 1.54088 A14 1.54136 -0.00007 -0.00028 -0.00020 -0.00048 1.54088 D1 1.95132 -0.00001 -0.00017 0.00001 -0.00016 1.95116 D2 -1.95132 0.00001 0.00018 -0.00001 0.00017 -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 1.95133 -0.00001 -0.00017 0.00001 -0.00017 1.95116 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95132 -0.00001 -0.00018 0.00001 -0.00017 1.95115 D8 -1.95132 0.00001 0.00017 -0.00001 0.00016 -1.95116 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95133 0.00001 0.00018 -0.00001 0.00017 -1.95116 D11 1.95132 -0.00001 -0.00017 0.00000 -0.00017 1.95115 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001918 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-7.606439D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733705 -0.000098 0.000020 2 13 0 -1.733665 0.000305 -0.000008 3 17 0 2.752424 -1.828969 -0.003129 4 17 0 2.752853 1.828533 0.003178 5 17 0 -2.752383 1.829176 0.003142 6 17 0 -2.752814 -1.828326 -0.003168 7 35 0 0.000033 0.003172 -1.786327 8 35 0 0.000007 -0.002966 1.786338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467370 0.000000 3 Cl 2.093458 4.844713 0.000000 4 Cl 2.093458 4.844716 3.657507 0.000000 5 Cl 4.844713 2.093458 6.609460 5.505236 0.000000 6 Cl 4.844717 2.093458 5.505238 6.609465 3.657508 7 Br 2.489310 2.489307 3.756620 3.756633 3.756632 8 Br 2.489307 2.489310 3.756631 3.756622 3.756619 6 7 8 6 Cl 0.000000 7 Br 3.756622 0.000000 8 Br 3.756633 3.572670 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): 0.5202334 0.2990746 0.2928589 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 750.0064183141 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 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= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230191. 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=0.35D-08 -V/T= 2.0097 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000001217 -0.000000021 -0.000000105 2 13 0.000001231 0.000000013 0.000000107 3 17 -0.000006749 0.000003939 -0.000000261 4 17 -0.000006723 -0.000003975 0.000000300 5 17 0.000006743 -0.000003938 0.000000246 6 17 0.000006717 0.000003976 -0.000000288 7 35 0.000000043 0.000000277 -0.000024525 8 35 -0.000000044 -0.000000272 0.000024526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024526 RMS 0.000007774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028990 RMS 0.000011183 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= -2.00D-07 DEPred=-7.61D-08 R= 2.63D+00 Trust test= 2.63D+00 RLast= 1.76D-03 DXMaxT set to 4.99D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.05651 0.07645 0.08030 0.09361 Eigenvalues --- 0.09402 0.09861 0.13591 0.13899 0.13899 Eigenvalues --- 0.13899 0.13900 0.16484 0.17378 0.25334 Eigenvalues --- 0.25334 0.25334 0.25980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.15483635D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.89438 -1.44029 0.82138 -0.43141 0.15593 Iteration 1 RMS(Cart)= 0.00028290 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000081 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 4.70411 0.00000 0.00005 0.00000 0.00005 4.70417 R4 4.70411 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 4.70411 0.00000 0.00005 0.00000 0.00005 4.70416 R8 4.70411 0.00000 0.00005 0.00000 0.00005 4.70417 A1 2.12492 0.00001 0.00014 0.00000 0.00014 2.12507 A2 1.91662 -0.00001 -0.00010 0.00000 -0.00010 1.91653 A3 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91654 A4 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91654 A5 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91653 A6 1.60071 0.00003 0.00027 0.00000 0.00027 1.60098 A7 2.12492 0.00001 0.00014 0.00000 0.00014 2.12507 A8 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91654 A9 1.91662 -0.00001 -0.00010 0.00000 -0.00010 1.91653 A10 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91653 A11 1.91663 -0.00001 -0.00010 0.00000 -0.00010 1.91654 A12 1.60071 0.00003 0.00027 0.00000 0.00027 1.60098 A13 1.54088 -0.00003 -0.00027 0.00000 -0.00027 1.54061 A14 1.54088 -0.00003 -0.00027 0.00000 -0.00027 1.54061 D1 1.95116 0.00000 -0.00001 0.00000 -0.00001 1.95115 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 1.95116 0.00000 -0.00001 0.00000 -0.00001 1.95115 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 -1.95116 0.00000 0.00001 0.00000 0.00001 -1.95115 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95116 0.00000 0.00001 0.00000 0.00001 -1.95115 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 0.000682 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-1.422361D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0935 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0935 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4893 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4893 -DE/DX = 0.0 ! ! R5 R(2,5) 2.0935 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0935 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4893 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4893 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7492 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.8144 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8149 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.8149 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.8146 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.7139 -DE/DX = 0.0 ! ! A7 A(5,2,6) 121.7492 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.815 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.8143 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.8145 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.815 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.7139 -DE/DX = 0.0 ! ! A13 A(1,7,2) 88.2861 -DE/DX = 0.0 ! ! A14 A(1,8,2) 88.2861 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) 111.7932 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) -111.7929 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -111.7927 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) 111.7932 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) 111.7926 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -111.7933 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) -111.7932 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 111.7929 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733705 -0.000098 0.000020 2 13 0 -1.733665 0.000305 -0.000008 3 17 0 2.752424 -1.828969 -0.003129 4 17 0 2.752853 1.828533 0.003178 5 17 0 -2.752383 1.829176 0.003142 6 17 0 -2.752814 -1.828326 -0.003168 7 35 0 0.000033 0.003172 -1.786327 8 35 0 0.000007 -0.002966 1.786338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467370 0.000000 3 Cl 2.093458 4.844713 0.000000 4 Cl 2.093458 4.844716 3.657507 0.000000 5 Cl 4.844713 2.093458 6.609460 5.505236 0.000000 6 Cl 4.844717 2.093458 5.505238 6.609465 3.657508 7 Br 2.489310 2.489307 3.756620 3.756633 3.756632 8 Br 2.489307 2.489310 3.756631 3.756622 3.756619 6 7 8 6 Cl 0.000000 7 Br 3.756622 0.000000 8 Br 3.756633 3.572670 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): 0.5202334 0.2990746 0.2928589 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15906 -9.47114 -9.47112 -9.47109 -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 -0.83134 -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 0.02922 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 0.46127 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 0.67435 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 -- 0.94962 0.95380 0.98987 1.01985 1.20466 Alpha virt. eigenvalues -- 1.21259 1.27168 1.27696 19.05600 19.81326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303417 -0.036899 0.412326 0.412326 -0.004219 -0.004219 2 Al -0.036899 11.303417 -0.004219 -0.004219 0.412326 0.412326 3 Cl 0.412326 -0.004219 16.828088 -0.017308 -0.000001 0.000047 4 Cl 0.412326 -0.004219 -0.017308 16.828087 0.000047 -0.000001 5 Cl -0.004219 0.412326 -0.000001 0.000047 16.828088 -0.017308 6 Cl -0.004219 0.412326 0.000047 -0.000001 -0.017308 16.828087 7 Br 0.213346 0.213347 -0.017813 -0.017812 -0.017812 -0.017813 8 Br 0.213347 0.213346 -0.017812 -0.017813 -0.017813 -0.017812 7 8 1 Al 0.213346 0.213347 2 Al 0.213347 0.213346 3 Cl -0.017813 -0.017812 4 Cl -0.017812 -0.017813 5 Cl -0.017812 -0.017813 6 Cl -0.017813 -0.017812 7 Br 6.815897 -0.047376 8 Br -0.047376 6.815897 Mulliken charges: 1 1 Al 0.490576 2 Al 0.490576 3 Cl -0.183307 4 Cl -0.183307 5 Cl -0.183307 6 Cl -0.183307 7 Br -0.123962 8 Br -0.123962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490576 2 Al 0.490576 3 Cl -0.183307 4 Cl -0.183307 5 Cl -0.183307 6 Cl -0.183307 7 Br -0.123962 8 Br -0.123962 Electronic spatial extent (au): = 3339.0027 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= -115.7073 YY= -114.1679 ZZ= -104.1870 XY= 0.0002 XZ= -0.0001 YZ= -0.0172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3532 YY= -2.8138 ZZ= 7.1671 XY= 0.0002 XZ= -0.0001 YZ= -0.0172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0069 YYY= -0.0354 ZZZ= -0.0018 XYY= -0.0023 XXY= -0.0120 XXZ= -0.0007 XZZ= -0.0021 YZZ= -0.0108 YYZ= -0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2992.0158 YYYY= -1154.9267 ZZZZ= -708.4198 XXXY= 0.1003 XXXZ= -0.0088 YYYX= 0.1136 YYYZ= -0.3515 ZZZX= -0.0073 ZZZY= -0.4224 XXYY= -710.3000 XXZZ= -580.4043 YYZZ= -317.4318 XXYZ= -0.2246 YYXZ= -0.0028 ZZXY= 0.0306 N-N= 7.500064183141D+02 E-N=-7.084687791907D+03 KE= 2.329846248846D+03 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Jan-2014 \0\\# opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput\\Al2C l4Br2_1_GEN\\0,1\Al,1.7337047568,-0.0000981954,0.0000195473\Al,-1.7336 653597,0.000304932,-0.0000078236\Cl,2.7524237207,-1.8289689805,-0.0031 287781\Cl,2.7528530667,1.8285329266,0.0031783247\Cl,-2.7523832808,1.82 9176274,0.0031418927\Cl,-2.7528143436,-1.8283258009,-0.0031678798\Br,0 .0000325858,0.0031719626,-1.7863266701\Br,0.0000068541,-0.0029661183,1 .7863383868\\Version=ES64L-G09RevD.01\HF=-2352.406308\RMSD=3.470e-09\R MSF=7.774e-06\Dipole=-0.0000004,-0.0000002,0.\Quadrupole=-3.2365292,-2 .0920247,5.3285538,0.0001523,-0.0000479,-0.012805\PG=C01 [X(Al2Br2Cl4) ]\\@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 3 minutes 58.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 15:14:06 2014.