Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86418/Gau-20578.inp" -scrdir="/home/scan-user-1/run/86418/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20579. 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 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343570.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 4 GEN OPT ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -4.39593 0.09941 0.20377 Al -2.56563 -2.55685 0.31865 Cl -4.24053 -1.69316 1.63285 Cl -2.72102 -0.76427 -1.11043 Br -3.25405 -4.41867 -0.69427 Br -3.7075 1.96123 1.2167 Cl -6.21032 -0.01829 -0.84081 Cl -0.75123 -2.43915 1.36321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2978 estimate D2E/DX2 ! ! R2 R(1,4) 2.2975 estimate D2E/DX2 ! ! R3 R(1,6) 2.2285 estimate D2E/DX2 ! ! R4 R(1,7) 2.0969 estimate D2E/DX2 ! ! R5 R(2,3) 2.2975 estimate D2E/DX2 ! ! R6 R(2,4) 2.2978 estimate D2E/DX2 ! ! R7 R(2,5) 2.2285 estimate D2E/DX2 ! ! R8 R(2,8) 2.0969 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.7556 estimate D2E/DX2 ! ! A2 A(3,1,6) 110.3761 estimate D2E/DX2 ! ! A3 A(3,1,7) 108.9381 estimate D2E/DX2 ! ! A4 A(4,1,6) 110.4178 estimate D2E/DX2 ! ! A5 A(4,1,7) 108.9503 estimate D2E/DX2 ! ! A6 A(6,1,7) 122.7255 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.7556 estimate D2E/DX2 ! ! A8 A(3,2,5) 110.4179 estimate D2E/DX2 ! ! A9 A(3,2,8) 108.9505 estimate D2E/DX2 ! ! A10 A(4,2,5) 110.3765 estimate D2E/DX2 ! ! A11 A(4,2,8) 108.938 estimate D2E/DX2 ! ! A12 A(5,2,8) 122.7251 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.2444 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.2444 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0001 estimate D2E/DX2 ! ! D2 D(6,1,3,2) -112.1531 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 110.358 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0001 estimate D2E/DX2 ! ! D5 D(6,1,4,2) 112.1149 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -110.3467 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0001 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -112.1152 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 110.347 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0001 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 112.153 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -110.3585 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 -4.395925 0.099412 0.203766 2 13 0 -2.565632 -2.556847 0.318648 3 17 0 -4.240530 -1.693164 1.632851 4 17 0 -2.721023 -0.764270 -1.110433 5 35 0 -3.254054 -4.418673 -0.694274 6 35 0 -3.707501 1.961233 1.216699 7 17 0 -6.210317 -0.018294 -0.840806 8 17 0 -0.751234 -2.439149 1.363211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.227829 0.000000 3 Cl 2.297773 2.297468 0.000000 4 Cl 2.297469 2.297771 3.270681 0.000000 5 Br 4.745886 2.228527 3.717129 3.716446 0.000000 6 Br 2.228528 4.745883 3.716439 3.717129 6.675375 7 Cl 2.096903 4.590459 3.578300 3.578317 5.303235 8 Cl 4.590466 2.096904 3.578322 3.578296 3.796823 6 7 8 6 Br 0.000000 7 Cl 3.796833 0.000000 8 Cl 5.303239 6.365518 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): 0.6256752 0.2324982 0.1938286 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 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 827.6244296517 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 702 LenP2D= 4243. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.37D-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) = -2352.41511756 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58905-101.58903-101.53479-101.53478 -56.15954 Alpha occ. eigenvalues -- -56.15953 -9.52481 -9.52475 -9.46854 -9.46852 Alpha occ. eigenvalues -- -7.28271 -7.28270 -7.28197 -7.28196 -7.27846 Alpha occ. eigenvalues -- -7.27843 -7.22814 -7.22814 -7.22350 -7.22350 Alpha occ. eigenvalues -- -7.22331 -7.22330 -4.24828 -4.24827 -2.80214 Alpha occ. eigenvalues -- -2.80214 -2.80152 -2.80148 -2.79978 -2.79977 Alpha occ. eigenvalues -- -0.90811 -0.88549 -0.83494 -0.83306 -0.78602 Alpha occ. eigenvalues -- -0.78487 -0.50870 -0.50698 -0.46182 -0.43212 Alpha occ. eigenvalues -- -0.42851 -0.41129 -0.40726 -0.39965 -0.39085 Alpha occ. eigenvalues -- -0.37294 -0.35460 -0.35167 -0.34806 -0.34568 Alpha occ. eigenvalues -- -0.32962 -0.32358 -0.32350 -0.32131 Alpha virt. eigenvalues -- -0.05791 -0.04153 -0.02836 0.01544 0.02036 Alpha virt. eigenvalues -- 0.03112 0.03454 0.05754 0.08534 0.11541 Alpha virt. eigenvalues -- 0.13469 0.14709 0.15373 0.17067 0.18524 Alpha virt. eigenvalues -- 0.19881 0.27947 0.33024 0.33275 0.33378 Alpha virt. eigenvalues -- 0.33881 0.34927 0.36522 0.37563 0.38053 Alpha virt. eigenvalues -- 0.40752 0.43635 0.43845 0.47498 0.47792 Alpha virt. eigenvalues -- 0.49777 0.52426 0.53264 0.53656 0.53952 Alpha virt. eigenvalues -- 0.54315 0.55464 0.55664 0.58780 0.62066 Alpha virt. eigenvalues -- 0.62261 0.63996 0.64399 0.65390 0.65430 Alpha virt. eigenvalues -- 0.67845 0.69353 0.74825 0.79959 0.80811 Alpha virt. eigenvalues -- 0.82023 0.84645 0.84911 0.85019 0.85733 Alpha virt. eigenvalues -- 0.85918 0.86901 0.90160 0.95218 0.95666 Alpha virt. eigenvalues -- 0.97249 0.98207 1.05322 1.06937 1.09431 Alpha virt. eigenvalues -- 1.14669 1.25674 1.25978 19.35208 19.46233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.293379 -0.044674 0.199956 0.200117 -0.000858 0.462803 2 Al -0.044674 11.293380 0.200117 0.199956 0.462803 -0.000858 3 Cl 0.199956 0.200117 16.885695 -0.048492 -0.019251 -0.019283 4 Cl 0.200117 0.199956 -0.048492 16.885694 -0.019283 -0.019251 5 Br -0.000858 0.462803 -0.019251 -0.019283 6.718222 -0.000004 6 Br 0.462803 -0.000858 -0.019283 -0.019251 -0.000004 6.718223 7 Cl 0.419779 -0.004543 -0.019545 -0.019547 -0.000002 -0.017226 8 Cl -0.004543 0.419779 -0.019547 -0.019545 -0.017227 -0.000002 7 8 1 Al 0.419779 -0.004543 2 Al -0.004543 0.419779 3 Cl -0.019545 -0.019547 4 Cl -0.019547 -0.019545 5 Br -0.000002 -0.017227 6 Br -0.017226 -0.000002 7 Cl 16.831077 -0.000003 8 Cl -0.000003 16.831078 Mulliken charges: 1 1 Al 0.474042 2 Al 0.474040 3 Cl -0.159651 4 Cl -0.159650 5 Br -0.124401 6 Br -0.124401 7 Cl -0.189989 8 Cl -0.189989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.474042 2 Al 0.474040 3 Cl -0.159651 4 Cl -0.159650 5 Br -0.124401 6 Br -0.124401 7 Cl -0.189989 8 Cl -0.189989 Electronic spatial extent (au): = 7882.1796 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= -112.6886 YY= -113.7980 ZZ= -106.2566 XY= 2.3626 XZ= -4.6306 YZ= -2.3953 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7742 YY= -2.8837 ZZ= 4.6578 XY= 2.3626 XZ= -4.6306 YZ= -2.3953 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1176.7319 YYY= 419.4775 ZZZ= -83.2652 XYY= 390.2994 XXY= 122.0153 XXZ= 2.8011 XZZ= 367.4364 YZZ= 129.3081 YYZ= -23.8387 XYZ= 14.6444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9725.0406 YYYY= -3619.5263 ZZZZ= -814.8851 XXXY= -953.6077 XXXZ= -15.8766 YYYX= -1041.1385 YYYZ= -41.3332 ZZZX= 148.6353 ZZZY= -25.9715 XXYY= -2194.7216 XXZZ= -1654.9546 YYZZ= -709.6977 XXYZ= -63.4692 YYXZ= 29.8684 ZZXY= -316.0212 N-N= 8.276244296517D+02 E-N=-7.238912364868D+03 KE= 2.329999705488D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4243. 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 -0.004706928 -0.010361937 -0.006126835 2 13 0.004707351 0.010361975 0.006127281 3 17 0.000162382 0.000100751 -0.000277676 4 17 -0.000162443 -0.000100677 0.000277430 5 35 -0.003557664 -0.011137571 -0.005734802 6 35 0.003557342 0.011137286 0.005734472 7 17 0.000159264 0.000614350 0.000300994 8 17 -0.000159304 -0.000614176 -0.000300864 ------------------------------------------------------------------- Cartesian Forces: Max 0.011137571 RMS 0.005301408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013011060 RMS 0.003228669 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 0.10115 0.12741 0.12741 0.13575 Eigenvalues --- 0.13575 0.13723 0.13723 0.14743 0.14754 Eigenvalues --- 0.14918 0.15709 0.16163 0.16728 0.18103 Eigenvalues --- 0.25000 0.25499 0.25499 RFO step: Lambda=-2.67069635D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02567519 RMS(Int)= 0.00005712 Iteration 2 RMS(Cart)= 0.00010361 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34216 0.00048 0.00000 0.00321 0.00321 4.34537 R2 4.34159 0.00048 0.00000 0.00319 0.00319 4.34478 R3 4.21131 0.01301 0.00000 0.10002 0.10002 4.31132 R4 3.96257 -0.00032 0.00000 -0.00125 -0.00125 3.96132 R5 4.34159 0.00048 0.00000 0.00319 0.00319 4.34478 R6 4.34216 0.00048 0.00000 0.00321 0.00321 4.34536 R7 4.21131 0.01301 0.00000 0.10002 0.10002 4.31133 R8 3.96257 -0.00032 0.00000 -0.00125 -0.00125 3.96132 A1 1.58398 -0.00142 0.00000 -0.00522 -0.00522 1.57877 A2 1.92643 0.00064 0.00000 0.00270 0.00270 1.92912 A3 1.90133 0.00066 0.00000 0.00300 0.00301 1.90434 A4 1.92715 0.00064 0.00000 0.00271 0.00271 1.92987 A5 1.90154 0.00066 0.00000 0.00298 0.00299 1.90453 A6 2.14196 -0.00119 0.00000 -0.00581 -0.00581 2.13616 A7 1.58398 -0.00142 0.00000 -0.00522 -0.00522 1.57877 A8 1.92716 0.00064 0.00000 0.00271 0.00271 1.92987 A9 1.90154 0.00066 0.00000 0.00298 0.00299 1.90453 A10 1.92643 0.00064 0.00000 0.00269 0.00270 1.92913 A11 1.90133 0.00066 0.00000 0.00300 0.00301 1.90434 A12 2.14196 -0.00119 0.00000 -0.00581 -0.00581 2.13615 A13 1.55761 0.00142 0.00000 0.00522 0.00522 1.56283 A14 1.55761 0.00142 0.00000 0.00522 0.00522 1.56283 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95744 -0.00022 0.00000 -0.00125 -0.00124 -1.95868 D3 1.92611 0.00026 0.00000 0.00167 0.00167 1.92778 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95677 0.00021 0.00000 0.00123 0.00123 1.95800 D6 -1.92591 -0.00027 0.00000 -0.00169 -0.00169 -1.92760 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95678 -0.00021 0.00000 -0.00123 -0.00123 -1.95801 D9 1.92592 0.00027 0.00000 0.00169 0.00169 1.92760 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95744 0.00022 0.00000 0.00125 0.00124 1.95868 D12 -1.92612 -0.00026 0.00000 -0.00167 -0.00167 -1.92779 Item Value Threshold Converged? Maximum Force 0.013011 0.000450 NO RMS Force 0.003229 0.000300 NO Maximum Displacement 0.098952 0.001800 NO RMS Displacement 0.025716 0.001200 NO Predicted change in Energy=-1.362459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.402456 0.101400 0.200819 2 13 0 -2.559100 -2.558836 0.321595 3 17 0 -4.239115 -1.692303 1.630332 4 17 0 -2.722439 -0.765132 -1.107915 5 35 0 -3.252943 -4.471036 -0.711415 6 35 0 -3.708611 2.013596 1.233837 7 17 0 -6.216288 -0.016182 -0.843409 8 17 0 -0.745264 -2.441258 1.365817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.238735 0.000000 3 Cl 2.299469 2.299156 0.000000 4 Cl 2.299157 2.299468 3.264651 0.000000 5 Br 4.802158 2.281455 3.765325 3.764621 0.000000 6 Br 2.281455 4.802155 3.764615 3.765324 6.785432 7 Cl 2.096240 4.604057 3.583013 3.582997 5.352061 8 Cl 4.604061 2.096241 3.583001 3.583011 3.837102 6 7 8 6 Br 0.000000 7 Cl 3.837107 0.000000 8 Cl 5.352062 6.379167 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): 0.6215885 0.2266831 0.1892947 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 824.3413899495 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.52D-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= 0.000634 -0.001855 -0.000274 Rot= 1.000000 -0.000082 -0.000050 0.000147 Ang= -0.02 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) = -2352.41621872 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000195986 0.000715763 0.000128147 2 13 0.000196210 -0.000716052 -0.000127978 3 17 0.000289697 0.000178978 -0.000509737 4 17 -0.000289738 -0.000178949 0.000509594 5 35 0.000805681 0.001554787 0.000986410 6 35 -0.000805777 -0.001554632 -0.000986493 7 17 0.000474641 0.000731935 0.000516736 8 17 -0.000474729 -0.000731831 -0.000516680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554787 RMS 0.000707724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001994447 RMS 0.000682757 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= -1.10D-03 DEPred=-1.36D-03 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2754D-01 Trust test= 8.08D-01 RLast= 1.43D-01 DXMaxT set to 4.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10039 0.12741 0.13518 0.13518 Eigenvalues --- 0.13665 0.13666 0.14465 0.14748 0.14834 Eigenvalues --- 0.14911 0.15717 0.16702 0.16756 0.18111 Eigenvalues --- 0.24764 0.25499 0.25548 RFO step: Lambda=-4.33633770D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.13116. Iteration 1 RMS(Cart)= 0.00598185 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34537 -0.00014 -0.00042 -0.00037 -0.00079 4.34458 R2 4.34478 -0.00014 -0.00042 -0.00038 -0.00080 4.34398 R3 4.31132 -0.00199 -0.01312 0.00006 -0.01306 4.29826 R4 3.96132 -0.00071 0.00016 -0.00260 -0.00243 3.95889 R5 4.34478 -0.00014 -0.00042 -0.00038 -0.00080 4.34398 R6 4.34536 -0.00014 -0.00042 -0.00037 -0.00079 4.34458 R7 4.31133 -0.00199 -0.01312 0.00006 -0.01306 4.29826 R8 3.96132 -0.00071 0.00016 -0.00260 -0.00243 3.95889 A1 1.57877 -0.00058 0.00068 -0.00237 -0.00169 1.57708 A2 1.92912 0.00014 -0.00035 -0.00022 -0.00058 1.92855 A3 1.90434 0.00070 -0.00039 0.00456 0.00416 1.90850 A4 1.92987 0.00015 -0.00036 -0.00020 -0.00055 1.92931 A5 1.90453 0.00070 -0.00039 0.00456 0.00417 1.90870 A6 2.13616 -0.00096 0.00076 -0.00527 -0.00451 2.13165 A7 1.57877 -0.00058 0.00068 -0.00237 -0.00169 1.57708 A8 1.92987 0.00015 -0.00036 -0.00020 -0.00055 1.92931 A9 1.90453 0.00070 -0.00039 0.00456 0.00417 1.90870 A10 1.92913 0.00014 -0.00035 -0.00022 -0.00058 1.92855 A11 1.90434 0.00070 -0.00039 0.00456 0.00416 1.90850 A12 2.13615 -0.00096 0.00076 -0.00527 -0.00451 2.13164 A13 1.56283 0.00058 -0.00068 0.00237 0.00169 1.56451 A14 1.56283 0.00058 -0.00068 0.00237 0.00169 1.56451 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95868 0.00006 0.00016 0.00122 0.00138 -1.95731 D3 1.92778 0.00062 -0.00022 0.00461 0.00439 1.93217 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95800 -0.00006 -0.00016 -0.00124 -0.00140 1.95660 D6 -1.92760 -0.00062 0.00022 -0.00461 -0.00439 -1.93199 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95801 0.00006 0.00016 0.00124 0.00140 -1.95661 D9 1.92760 0.00062 -0.00022 0.00461 0.00439 1.93199 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95868 -0.00006 -0.00016 -0.00122 -0.00138 1.95731 D12 -1.92779 -0.00062 0.00022 -0.00461 -0.00439 -1.93218 Item Value Threshold Converged? Maximum Force 0.001994 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.016048 0.001800 NO RMS Displacement 0.005978 0.001200 NO Predicted change in Energy=-4.341654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.404719 0.101082 0.199446 2 13 0 -2.556837 -2.558518 0.322968 3 17 0 -4.238338 -1.691822 1.628941 4 17 0 -2.723216 -0.765615 -1.106525 5 35 0 -3.248284 -4.465077 -0.706826 6 35 0 -3.713270 2.007637 1.229246 7 17 0 -6.219148 -0.007690 -0.842114 8 17 0 -0.742405 -2.449749 1.364525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.240895 0.000000 3 Cl 2.299052 2.298733 0.000000 4 Cl 2.298734 2.299051 3.261323 0.000000 5 Br 4.796716 2.274542 3.758585 3.757856 0.000000 6 Br 2.274542 4.796713 3.757852 3.758585 6.772047 7 Cl 2.094954 4.612664 3.586924 3.586907 5.358417 8 Cl 4.612667 2.094954 3.586909 3.586922 3.825111 6 7 8 6 Br 0.000000 7 Cl 3.825115 0.000000 8 Cl 5.358417 6.389650 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): 0.6227098 0.2270830 0.1896237 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 824.5099908083 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.55D-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= -0.001002 0.002930 0.000442 Rot= 1.000000 0.000128 0.000079 -0.000232 Ang= 0.03 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) = -2352.41627838 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000326467 -0.000426865 -0.000331076 2 13 0.000326649 0.000426667 0.000331191 3 17 0.000168558 0.000103618 -0.000291416 4 17 -0.000168597 -0.000103588 0.000291330 5 35 0.000196900 0.000014705 0.000127229 6 35 -0.000196975 -0.000014616 -0.000127297 7 17 0.000156017 0.000470552 0.000250748 8 17 -0.000156085 -0.000470473 -0.000250710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470552 RMS 0.000271763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665325 RMS 0.000311233 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= -5.97D-05 DEPred=-4.34D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 7.1904D-01 7.1194D-02 Trust test= 1.37D+00 RLast= 2.37D-02 DXMaxT set to 4.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.07494 0.12741 0.13330 0.13518 Eigenvalues --- 0.13518 0.13638 0.13638 0.14731 0.14751 Eigenvalues --- 0.14907 0.15720 0.16596 0.16755 0.18110 Eigenvalues --- 0.22078 0.25499 0.25642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.02003961D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44077 -0.44077 Iteration 1 RMS(Cart)= 0.00641856 RMS(Int)= 0.00001432 Iteration 2 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34458 -0.00004 -0.00035 -0.00015 -0.00050 4.34408 R2 4.34398 -0.00004 -0.00035 -0.00018 -0.00053 4.34345 R3 4.29826 -0.00013 -0.00576 0.00314 -0.00261 4.29565 R4 3.95889 -0.00028 -0.00107 -0.00111 -0.00218 3.95671 R5 4.34398 -0.00004 -0.00035 -0.00018 -0.00053 4.34345 R6 4.34458 -0.00004 -0.00035 -0.00015 -0.00050 4.34408 R7 4.29826 -0.00013 -0.00576 0.00314 -0.00261 4.29565 R8 3.95889 -0.00028 -0.00107 -0.00111 -0.00218 3.95671 A1 1.57708 -0.00041 -0.00074 -0.00169 -0.00243 1.57465 A2 1.92855 0.00013 -0.00025 -0.00006 -0.00031 1.92823 A3 1.90850 0.00046 0.00183 0.00356 0.00539 1.91389 A4 1.92931 0.00013 -0.00024 -0.00005 -0.00030 1.92902 A5 1.90870 0.00046 0.00184 0.00356 0.00539 1.91409 A6 2.13165 -0.00067 -0.00199 -0.00437 -0.00636 2.12529 A7 1.57708 -0.00041 -0.00074 -0.00169 -0.00243 1.57465 A8 1.92931 0.00013 -0.00024 -0.00005 -0.00030 1.92902 A9 1.90870 0.00046 0.00184 0.00356 0.00539 1.91409 A10 1.92855 0.00013 -0.00025 -0.00006 -0.00032 1.92823 A11 1.90850 0.00046 0.00183 0.00356 0.00540 1.91389 A12 2.13164 -0.00067 -0.00199 -0.00437 -0.00636 2.12529 A13 1.56451 0.00041 0.00074 0.00169 0.00243 1.56695 A14 1.56451 0.00041 0.00074 0.00169 0.00243 1.56695 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95731 0.00000 0.00061 0.00075 0.00136 -1.95595 D3 1.93217 0.00039 0.00194 0.00366 0.00560 1.93777 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95660 0.00000 -0.00062 -0.00076 -0.00138 1.95523 D6 -1.93199 -0.00039 -0.00194 -0.00367 -0.00560 -1.93760 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95661 0.00000 0.00062 0.00076 0.00138 -1.95523 D9 1.93199 0.00039 0.00193 0.00366 0.00560 1.93759 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95731 0.00000 -0.00061 -0.00075 -0.00135 1.95595 D12 -1.93218 -0.00039 -0.00194 -0.00366 -0.00560 -1.93778 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.019882 0.001800 NO RMS Displacement 0.006410 0.001200 NO Predicted change in Energy=-1.649450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.408117 0.100805 0.197460 2 13 0 -2.553437 -2.558243 0.324955 3 17 0 -4.237321 -1.691205 1.627132 4 17 0 -2.724233 -0.766233 -1.104717 5 35 0 -3.242564 -4.464695 -0.703536 6 35 0 -3.718990 2.007256 1.225954 7 17 0 -6.223595 0.002831 -0.841017 8 17 0 -0.737958 -2.460269 1.363431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244477 0.000000 3 Cl 2.298790 2.298453 0.000000 4 Cl 2.298453 2.298789 3.256994 0.000000 5 Br 4.797302 2.273159 3.756834 3.756093 0.000000 6 Br 2.273159 4.797300 3.756092 3.756835 6.770234 7 Cl 2.093799 4.624786 3.592604 3.592566 5.372545 8 Cl 4.624787 2.093799 3.592567 3.592603 3.816167 6 7 8 6 Br 0.000000 7 Cl 3.816168 0.000000 8 Cl 5.372544 6.404581 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): 0.6234518 0.2268116 0.1894328 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 824.2406621393 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.59D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001117 0.003267 0.000491 Rot= 1.000000 0.000143 0.000088 -0.000259 Ang= 0.04 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) = -2352.41629971 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000087815 -0.000482759 -0.000216914 2 13 0.000087915 0.000482669 0.000216950 3 17 0.000052427 0.000032522 -0.000083693 4 17 -0.000052454 -0.000032494 0.000083679 5 35 -0.000028973 -0.000322868 -0.000112379 6 35 0.000028938 0.000322894 0.000112344 7 17 -0.000060875 0.000173961 0.000029434 8 17 0.000060836 -0.000173925 -0.000029420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482759 RMS 0.000193895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330949 RMS 0.000139035 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= -2.13D-05 DEPred=-1.65D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 7.1904D-01 5.8359D-02 Trust test= 1.29D+00 RLast= 1.95D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05199 0.12741 0.12944 0.13514 Eigenvalues --- 0.13514 0.13601 0.13601 0.14736 0.14753 Eigenvalues --- 0.14899 0.15193 0.15724 0.16754 0.18109 Eigenvalues --- 0.21423 0.25499 0.25928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.25991184D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88836 -1.28402 0.39566 Iteration 1 RMS(Cart)= 0.00384582 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34408 -0.00001 -0.00013 -0.00012 -0.00025 4.34384 R2 4.34345 -0.00001 -0.00015 -0.00013 -0.00029 4.34316 R3 4.29565 0.00033 0.00285 -0.00003 0.00281 4.29846 R4 3.95671 0.00003 -0.00098 0.00053 -0.00045 3.95626 R5 4.34345 -0.00001 -0.00015 -0.00013 -0.00029 4.34316 R6 4.34408 -0.00001 -0.00013 -0.00012 -0.00025 4.34384 R7 4.29565 0.00033 0.00285 -0.00003 0.00281 4.29846 R8 3.95671 0.00003 -0.00098 0.00053 -0.00045 3.95626 A1 1.57465 -0.00013 -0.00149 0.00024 -0.00126 1.57339 A2 1.92823 0.00006 -0.00005 0.00003 -0.00002 1.92821 A3 1.91389 0.00017 0.00315 0.00010 0.00324 1.91714 A4 1.92902 0.00006 -0.00004 0.00002 -0.00002 1.92899 A5 1.91409 0.00017 0.00314 0.00010 0.00324 1.91732 A6 2.12529 -0.00027 -0.00386 -0.00032 -0.00418 2.12111 A7 1.57465 -0.00013 -0.00149 0.00024 -0.00126 1.57339 A8 1.92902 0.00006 -0.00004 0.00002 -0.00002 1.92899 A9 1.91409 0.00017 0.00314 0.00010 0.00324 1.91732 A10 1.92823 0.00006 -0.00005 0.00003 -0.00003 1.92821 A11 1.91389 0.00017 0.00315 0.00010 0.00324 1.91714 A12 2.12529 -0.00027 -0.00386 -0.00032 -0.00418 2.12111 A13 1.56695 0.00013 0.00149 -0.00024 0.00126 1.56820 A14 1.56695 0.00013 0.00149 -0.00024 0.00126 1.56820 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95595 -0.00002 0.00066 -0.00012 0.00054 -1.95542 D3 1.93777 0.00015 0.00324 0.00021 0.00345 1.94122 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95523 0.00002 -0.00067 0.00013 -0.00054 1.95469 D6 -1.93760 -0.00015 -0.00324 -0.00021 -0.00345 -1.94105 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95523 -0.00002 0.00067 -0.00013 0.00054 -1.95469 D9 1.93759 0.00015 0.00324 0.00021 0.00345 1.94105 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95595 0.00002 -0.00066 0.00012 -0.00054 1.95542 D12 -1.93778 -0.00015 -0.00324 -0.00021 -0.00345 -1.94122 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.011680 0.001800 NO RMS Displacement 0.003844 0.001200 NO Predicted change in Energy=-4.123915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.410110 0.100480 0.196243 2 13 0 -2.551444 -2.557918 0.326173 3 17 0 -4.236792 -1.690896 1.626197 4 17 0 -2.724762 -0.766542 -1.103782 5 35 0 -3.239241 -4.466612 -0.702345 6 35 0 -3.722313 2.009174 1.224761 7 17 0 -6.226595 0.009011 -0.840590 8 17 0 -0.734959 -2.466449 1.363005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246321 0.000000 3 Cl 2.298660 2.298301 0.000000 4 Cl 2.298301 2.298660 3.254758 0.000000 5 Br 4.799658 2.274648 3.757900 3.757174 0.000000 6 Br 2.274648 4.799658 3.757173 3.757901 6.773691 7 Cl 2.093563 4.632191 3.596392 3.596330 5.382805 8 Cl 4.632191 2.093563 3.596330 3.596392 3.812840 6 7 8 6 Br 0.000000 7 Cl 3.812840 0.000000 8 Cl 5.382805 6.414187 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): 0.6236227 0.2264178 0.1891378 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 823.9123902978 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-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= -0.000613 0.001793 0.000267 Rot= 1.000000 0.000079 0.000048 -0.000142 Ang= 0.02 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) = -2352.41630427 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000081863 -0.000041267 0.000027812 2 13 -0.000081840 0.000041240 -0.000027825 3 17 0.000003366 0.000003973 0.000002521 4 17 -0.000003378 -0.000003960 -0.000002509 5 35 0.000007578 -0.000004657 0.000015421 6 35 -0.000007578 0.000004664 -0.000015423 7 17 -0.000047457 0.000006628 -0.000019921 8 17 0.000047446 -0.000006622 0.000019924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081863 RMS 0.000031909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050171 RMS 0.000018202 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.56D-06 DEPred=-4.12D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 7.1904D-01 3.6557D-02 Trust test= 1.11D+00 RLast= 1.22D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05020 0.12593 0.12741 0.13515 Eigenvalues --- 0.13515 0.13583 0.13583 0.14361 0.14748 Eigenvalues --- 0.14825 0.14893 0.15727 0.16749 0.18107 Eigenvalues --- 0.22051 0.25499 0.25775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.51651309D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.72153 -1.36001 0.92890 -0.29042 Iteration 1 RMS(Cart)= 0.00016978 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34384 -0.00001 -0.00009 -0.00007 -0.00016 4.34367 R2 4.34316 -0.00001 -0.00010 -0.00008 -0.00018 4.34298 R3 4.29846 0.00000 -0.00009 0.00001 -0.00009 4.29838 R4 3.95626 0.00005 0.00037 -0.00005 0.00032 3.95658 R5 4.34316 -0.00001 -0.00010 -0.00008 -0.00018 4.34298 R6 4.34384 -0.00001 -0.00009 -0.00007 -0.00016 4.34367 R7 4.29846 0.00000 -0.00009 0.00001 -0.00009 4.29838 R8 3.95626 0.00005 0.00037 -0.00005 0.00032 3.95658 A1 1.57339 0.00003 0.00016 0.00004 0.00020 1.57359 A2 1.92821 0.00000 0.00002 0.00005 0.00006 1.92827 A3 1.91714 0.00000 0.00010 -0.00003 0.00008 1.91721 A4 1.92899 0.00000 0.00001 0.00005 0.00006 1.92905 A5 1.91732 0.00000 0.00010 -0.00002 0.00008 1.91741 A6 2.12111 -0.00002 -0.00027 -0.00006 -0.00033 2.12078 A7 1.57339 0.00003 0.00016 0.00004 0.00020 1.57359 A8 1.92899 0.00000 0.00001 0.00005 0.00006 1.92905 A9 1.91732 0.00000 0.00010 -0.00002 0.00008 1.91741 A10 1.92821 0.00000 0.00002 0.00005 0.00006 1.92827 A11 1.91714 0.00000 0.00010 -0.00003 0.00008 1.91721 A12 2.12111 -0.00002 -0.00027 -0.00006 -0.00033 2.12078 A13 1.56820 -0.00003 -0.00016 -0.00004 -0.00020 1.56800 A14 1.56820 -0.00003 -0.00016 -0.00004 -0.00020 1.56800 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95542 -0.00001 -0.00008 -0.00007 -0.00015 -1.95557 D3 1.94122 0.00001 0.00019 -0.00001 0.00018 1.94140 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95469 0.00001 0.00008 0.00007 0.00016 1.95485 D6 -1.94105 -0.00001 -0.00019 0.00001 -0.00017 -1.94122 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95469 -0.00001 -0.00008 -0.00007 -0.00016 -1.95485 D9 1.94105 0.00001 0.00019 -0.00001 0.00017 1.94122 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95542 0.00001 0.00008 0.00008 0.00015 1.95557 D12 -1.94122 -0.00001 -0.00019 0.00001 -0.00018 -1.94140 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-1.578592D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2987 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2983 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2746 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0936 -DE/DX = 0.0001 ! ! R5 R(2,3) 2.2983 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2987 -DE/DX = 0.0 ! ! R7 R(2,5) 2.2746 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0936 -DE/DX = 0.0001 ! ! A1 A(3,1,4) 90.1487 -DE/DX = 0.0 ! ! A2 A(3,1,6) 110.4782 -DE/DX = 0.0 ! ! A3 A(3,1,7) 109.8438 -DE/DX = 0.0 ! ! A4 A(4,1,6) 110.5231 -DE/DX = 0.0 ! ! A5 A(4,1,7) 109.8546 -DE/DX = 0.0 ! ! A6 A(6,1,7) 121.5305 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1487 -DE/DX = 0.0 ! ! A8 A(3,2,5) 110.5231 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8546 -DE/DX = 0.0 ! ! A10 A(4,2,5) 110.4782 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8438 -DE/DX = 0.0 ! ! A12 A(5,2,8) 121.5305 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8513 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8513 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -112.037 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 111.2238 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(6,1,4,2) 111.9955 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -111.2138 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -111.9955 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 111.2138 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 112.037 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -111.2238 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.410110 0.100480 0.196243 2 13 0 -2.551444 -2.557918 0.326173 3 17 0 -4.236792 -1.690896 1.626197 4 17 0 -2.724762 -0.766542 -1.103782 5 35 0 -3.239241 -4.466612 -0.702345 6 35 0 -3.722313 2.009174 1.224761 7 17 0 -6.226595 0.009011 -0.840590 8 17 0 -0.734959 -2.466449 1.363005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246321 0.000000 3 Cl 2.298660 2.298301 0.000000 4 Cl 2.298301 2.298660 3.254758 0.000000 5 Br 4.799658 2.274648 3.757900 3.757174 0.000000 6 Br 2.274648 4.799658 3.757173 3.757901 6.773691 7 Cl 2.093563 4.632191 3.596392 3.596330 5.382805 8 Cl 4.632191 2.093563 3.596330 3.596392 3.812840 6 7 8 6 Br 0.000000 7 Cl 3.812840 0.000000 8 Cl 5.382805 6.414187 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): 0.6236227 0.2264178 0.1891378 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59176-101.59174-101.53726-101.53725 -56.16346 Alpha occ. eigenvalues -- -56.16345 -9.52748 -9.52742 -9.47103 -9.47101 Alpha occ. eigenvalues -- -7.28545 -7.28544 -7.28457 -7.28456 -7.28114 Alpha occ. eigenvalues -- -7.28111 -7.23065 -7.23064 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22576 -4.25130 -4.25129 -2.80529 Alpha occ. eigenvalues -- -2.80529 -2.80450 -2.80447 -2.80279 -2.80278 Alpha occ. eigenvalues -- -0.91055 -0.88766 -0.83733 -0.83559 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51117 -0.50836 -0.46384 -0.43344 Alpha occ. eigenvalues -- -0.42999 -0.41225 -0.40893 -0.40133 -0.38861 Alpha occ. eigenvalues -- -0.37178 -0.35668 -0.35275 -0.34935 -0.34828 Alpha occ. eigenvalues -- -0.32584 -0.32052 -0.32038 -0.31846 Alpha virt. eigenvalues -- -0.06388 -0.04771 -0.03208 0.01402 0.01978 Alpha virt. eigenvalues -- 0.02801 0.03047 0.05055 0.08436 0.11548 Alpha virt. eigenvalues -- 0.13241 0.14620 0.15190 0.16968 0.18327 Alpha virt. eigenvalues -- 0.19611 0.27908 0.32940 0.33021 0.33245 Alpha virt. eigenvalues -- 0.33682 0.35200 0.37257 0.37431 0.37836 Alpha virt. eigenvalues -- 0.41240 0.43369 0.44140 0.47418 0.47871 Alpha virt. eigenvalues -- 0.49370 0.52524 0.53259 0.53314 0.53585 Alpha virt. eigenvalues -- 0.54350 0.55220 0.55372 0.58848 0.61787 Alpha virt. eigenvalues -- 0.61937 0.63478 0.63954 0.64568 0.64671 Alpha virt. eigenvalues -- 0.67052 0.68872 0.74333 0.79841 0.80545 Alpha virt. eigenvalues -- 0.81857 0.84461 0.84679 0.84804 0.85494 Alpha virt. eigenvalues -- 0.85648 0.86735 0.89810 0.95096 0.95467 Alpha virt. eigenvalues -- 0.96898 0.97994 1.05149 1.06551 1.09193 Alpha virt. eigenvalues -- 1.14449 1.25532 1.25854 19.29825 19.41002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291035 -0.044191 0.198993 0.199172 -0.001685 0.448333 2 Al -0.044191 11.291035 0.199172 0.198993 0.448333 -0.001685 3 Cl 0.198993 0.199172 16.884348 -0.050015 -0.017997 -0.018028 4 Cl 0.199172 0.198993 -0.050015 16.884348 -0.018028 -0.017997 5 Br -0.001685 0.448333 -0.017997 -0.018028 6.756502 -0.000003 6 Br 0.448333 -0.001685 -0.018028 -0.017997 -0.000003 6.756502 7 Cl 0.419955 -0.004637 -0.018505 -0.018511 0.000002 -0.017300 8 Cl -0.004637 0.419955 -0.018511 -0.018505 -0.017300 0.000002 7 8 1 Al 0.419955 -0.004637 2 Al -0.004637 0.419955 3 Cl -0.018505 -0.018511 4 Cl -0.018511 -0.018505 5 Br 0.000002 -0.017300 6 Br -0.017300 0.000002 7 Cl 16.822740 -0.000003 8 Cl -0.000003 16.822741 Mulliken charges: 1 1 Al 0.493025 2 Al 0.493025 3 Cl -0.159458 4 Cl -0.159458 5 Br -0.149824 6 Br -0.149824 7 Cl -0.183742 8 Cl -0.183742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493025 2 Al 0.493025 3 Cl -0.159458 4 Cl -0.159458 5 Br -0.149824 6 Br -0.149824 7 Cl -0.183742 8 Cl -0.183742 Electronic spatial extent (au): = 7918.4626 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= -112.3869 YY= -115.6607 ZZ= -106.3784 XY= 2.4141 XZ= -4.4270 YZ= -2.9868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9116 YY= -4.1853 ZZ= 5.0969 XY= 2.4141 XZ= -4.4270 YZ= -2.9868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1173.5814 YYY= 426.3435 ZZZ= -83.3606 XYY= 396.6566 XXY= 121.2862 XXZ= 1.4624 XZZ= 367.9669 YZZ= 129.1489 YYZ= -22.8716 XYZ= 16.4664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9716.2201 YYYY= -3731.7750 ZZZZ= -816.0005 XXXY= -934.4687 XXXZ= -8.8529 YYYX= -1047.4657 YYYZ= -52.0577 ZZZX= 148.7001 ZZZY= -32.5515 XXYY= -2232.2954 XXZZ= -1659.5895 YYZZ= -723.4971 XXYZ= -71.8098 YYXZ= 27.3996 ZZXY= -310.9459 N-N= 8.239123902978D+02 E-N=-7.231254263089D+03 KE= 2.329923970146D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Jan-2014\ 0\\# opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput\\Isome r 4 GEN OPT\\0,1\Al,-4.410109892,0.1004801328,0.1962426974\Al,-2.55144 41865,-2.557917971,0.3261728298\Cl,-4.2367919483,-1.690895653,1.626197 2647\Cl,-2.7247619901,-0.7665422884,-1.1037817852\Br,-3.2392413317,-4. 4666115978,-0.7023447945\Br,-3.7223129129,2.0091735327,1.2247607582\Cl ,-6.226594793,0.0090111522,-0.8405896146\Cl,-0.7349589456,-2.466449307 4,1.3630046443\\Version=ES64L-G09RevD.01\HF=-2352.4163043\RMSD=5.885e- 09\RMSF=3.191e-05\Dipole=-0.0000004,0.0000007,0.0000002\Quadrupole=-0. 6777281,-3.1116983,3.7894265,1.7948117,-3.2913564,-2.2206019\PG=C01 [X (Al2Br2Cl4)]\\@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 2 minutes 38.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 12:13:20 2014.