Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86677/Gau-16943.inp" -scrdir="/home/scan-user-1/run/86677/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16944. 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 27-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367404.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.49839 1.11207 0.01153 Al -0.12333 1.38947 -0.01153 Br -1.87082 2.10697 1.53113 Br -1.75091 0.39465 -1.53118 Cl -4.67574 2.60878 -0.87154 Cl -4.40469 -0.55554 0.90803 Cl 0.7831 3.05702 -0.90803 Cl 1.05394 -0.10728 0.87158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4389 estimate D2E/DX2 ! ! R2 R(1,4) 2.4389 estimate D2E/DX2 ! ! R3 R(1,5) 2.0991 estimate D2E/DX2 ! ! R4 R(1,6) 2.0991 estimate D2E/DX2 ! ! R5 R(2,3) 2.4389 estimate D2E/DX2 ! ! R6 R(2,4) 2.4389 estimate D2E/DX2 ! ! R7 R(2,7) 2.0991 estimate D2E/DX2 ! ! R8 R(2,8) 2.0991 estimate D2E/DX2 ! ! A1 A(3,1,4) 92.0608 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.2162 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.2498 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.213 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.232 estimate D2E/DX2 ! ! A6 A(5,1,6) 120.264 estimate D2E/DX2 ! ! A7 A(3,2,4) 92.0609 estimate D2E/DX2 ! ! A8 A(3,2,7) 110.2332 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.213 estimate D2E/DX2 ! ! A10 A(4,2,7) 110.2495 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.2169 estimate D2E/DX2 ! ! A12 A(7,2,8) 120.2627 estimate D2E/DX2 ! ! A13 A(1,3,2) 87.9392 estimate D2E/DX2 ! ! A14 A(1,4,2) 87.9392 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0021 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -112.44 estimate D2E/DX2 ! ! D3 D(6,1,3,2) 112.4628 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0021 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 112.4429 estimate D2E/DX2 ! ! D6 D(6,1,4,2) -112.4787 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0021 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 112.4828 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -112.4394 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0021 estimate D2E/DX2 ! ! D11 D(7,2,4,1) -112.4683 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 112.436 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 -3.498394 1.112071 0.011533 2 13 0 -0.123326 1.389473 -0.011531 3 35 0 -1.870816 2.106970 1.531133 4 35 0 -1.750908 0.394651 -1.531177 5 17 0 -4.675735 2.608784 -0.871540 6 17 0 -4.404693 -0.555539 0.908033 7 17 0 0.783098 3.057017 -0.908031 8 17 0 1.053942 -0.107280 0.871579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.386527 0.000000 3 Br 2.438856 2.438921 0.000000 4 Br 2.438925 2.438856 3.510578 0.000000 5 Cl 2.099071 4.790695 3.727228 3.727213 0.000000 6 Cl 2.099051 4.791531 3.727967 3.727624 3.640506 7 Cl 4.791616 2.099052 3.727649 3.727961 5.477326 8 Cl 4.790643 2.099074 3.727214 3.727245 6.576068 6 7 8 6 Cl 0.000000 7 Cl 6.577372 0.000000 8 Cl 5.477131 3.640487 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): 0.5321176 0.3031238 0.2990253 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 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 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 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 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 754.7863459454 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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=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) = -2352.40500279 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53540-101.53539-101.53538-101.53537 -56.15693 Alpha occ. eigenvalues -- -56.15693 -9.46914 -9.46912 -9.46909 -9.46908 Alpha occ. eigenvalues -- -7.22875 -7.22875 -7.22872 -7.22872 -7.22408 Alpha occ. eigenvalues -- -7.22408 -7.22405 -7.22405 -7.22389 -7.22387 Alpha occ. eigenvalues -- -7.22386 -7.22385 -4.24689 -4.24689 -2.80098 Alpha occ. eigenvalues -- -2.80098 -2.80015 -2.80015 -2.79794 -2.79793 Alpha occ. eigenvalues -- -0.86182 -0.84001 -0.83208 -0.83199 -0.82927 Alpha occ. eigenvalues -- -0.82912 -0.49907 -0.48961 -0.43872 -0.42808 Alpha occ. eigenvalues -- -0.42050 -0.40470 -0.40356 -0.38495 -0.37525 Alpha occ. eigenvalues -- -0.37141 -0.35735 -0.35672 -0.35374 -0.34761 Alpha occ. eigenvalues -- -0.34616 -0.34008 -0.33771 -0.33395 Alpha virt. eigenvalues -- -0.06242 -0.05583 -0.02684 0.01772 0.02042 Alpha virt. eigenvalues -- 0.02881 0.03425 0.04574 0.08881 0.11761 Alpha virt. eigenvalues -- 0.13714 0.14999 0.15847 0.17901 0.18048 Alpha virt. eigenvalues -- 0.21227 0.31497 0.32974 0.33056 0.33890 Alpha virt. eigenvalues -- 0.34230 0.34446 0.34613 0.41666 0.42742 Alpha virt. eigenvalues -- 0.42943 0.43584 0.44040 0.45712 0.46465 Alpha virt. eigenvalues -- 0.48844 0.49802 0.51600 0.53599 0.55597 Alpha virt. eigenvalues -- 0.55945 0.57227 0.60060 0.60836 0.61280 Alpha virt. eigenvalues -- 0.61981 0.62062 0.62947 0.64326 0.67414 Alpha virt. eigenvalues -- 0.68695 0.68753 0.79563 0.85135 0.85204 Alpha virt. eigenvalues -- 0.85276 0.85434 0.85525 0.85634 0.85731 Alpha virt. eigenvalues -- 0.86742 0.89074 0.90130 0.91965 0.93073 Alpha virt. eigenvalues -- 0.94720 0.95164 0.99021 1.02413 1.19995 Alpha virt. eigenvalues -- 1.20948 1.27179 1.27794 19.15532 19.88524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.317479 -0.042916 0.222045 0.221954 0.414171 0.414157 2 Al -0.042916 11.317479 0.221954 0.222045 -0.004895 -0.004890 3 Br 0.222045 0.221954 6.766125 -0.052546 -0.018507 -0.018471 4 Br 0.221954 0.222045 -0.052546 6.766127 -0.018505 -0.018484 5 Cl 0.414171 -0.004895 -0.018507 -0.018505 16.835892 -0.018542 6 Cl 0.414157 -0.004890 -0.018471 -0.018484 -0.018542 16.835797 7 Cl -0.004890 0.414157 -0.018483 -0.018472 0.000052 -0.000002 8 Cl -0.004895 0.414170 -0.018505 -0.018506 -0.000002 0.000052 7 8 1 Al -0.004890 -0.004895 2 Al 0.414157 0.414170 3 Br -0.018483 -0.018505 4 Br -0.018472 -0.018506 5 Cl 0.000052 -0.000002 6 Cl -0.000002 0.000052 7 Cl 16.835798 -0.018543 8 Cl -0.018543 16.835897 Mulliken charges: 1 1 Al 0.462895 2 Al 0.462895 3 Br -0.083612 4 Br -0.083613 5 Cl -0.189665 6 Cl -0.189616 7 Cl -0.189617 8 Cl -0.189668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.462895 2 Al 0.462895 3 Br -0.083612 4 Br -0.083613 5 Cl -0.189665 6 Cl -0.189616 7 Cl -0.189617 8 Cl -0.189668 Electronic spatial extent (au): = 5163.0151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.1625 YY= -111.7579 ZZ= -105.8567 XY= -0.4120 XZ= -0.3204 YZ= 4.7854 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5701 YY= -0.1655 ZZ= 5.7356 XY= -0.4120 XZ= -0.3204 YZ= 4.7854 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 636.4925 YYY= -419.3505 ZZZ= 0.0003 XYY= 201.3471 XXY= -145.0523 XXZ= 1.1609 XZZ= 191.6908 YZZ= -132.4023 YYZ= 11.9710 XYZ= -9.0664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5255.1382 YYYY= -2107.1512 ZZZZ= -800.1821 XXXY= 716.0323 XXXZ= -9.4074 YYYX= 678.6631 YYYZ= 118.7919 ZZZX= -1.8129 ZZZY= 104.8546 XXYY= -1218.4257 XXZZ= -947.9201 YYZZ= -472.0950 XXYZ= 73.7323 YYXZ= -18.2320 ZZXY= 215.3252 N-N= 7.547863459454D+02 E-N=-7.094342279702D+03 KE= 2.329922019792D+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 -0.010846356 -0.000874983 0.000064080 2 13 0.010848080 0.000874046 -0.000064582 3 35 -0.000350682 0.004950107 0.008867876 4 35 0.000350746 -0.004949700 -0.008867591 5 17 0.000926549 -0.000530192 0.000328837 6 17 0.000816029 0.000681874 -0.000341697 7 17 -0.000816865 -0.000681596 0.000342116 8 17 -0.000927501 0.000530444 -0.000329037 ------------------------------------------------------------------- Cartesian Forces: Max 0.010848080 RMS 0.004322320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006829602 RMS 0.002391574 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 0.08027 0.08028 0.09394 0.09460 Eigenvalues --- 0.09673 0.14029 0.14030 0.14032 0.14033 Eigenvalues --- 0.15868 0.16304 0.17292 0.25000 0.25334 Eigenvalues --- 0.25334 0.25335 0.25335 RFO step: Lambda=-2.29246711D-03 EMin= 2.30000003D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02540609 RMS(Int)= 0.00001081 Iteration 2 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60877 0.00682 0.00000 0.08265 0.08265 4.69142 R2 4.60890 0.00683 0.00000 0.08272 0.08272 4.69162 R3 3.96667 -0.00104 0.00000 -0.00407 -0.00407 3.96260 R4 3.96663 -0.00104 0.00000 -0.00405 -0.00405 3.96258 R5 4.60889 0.00683 0.00000 0.08273 0.08273 4.69162 R6 4.60877 0.00682 0.00000 0.08265 0.08265 4.69142 R7 3.96663 -0.00104 0.00000 -0.00405 -0.00405 3.96258 R8 3.96668 -0.00104 0.00000 -0.00407 -0.00407 3.96260 A1 1.60676 0.00050 0.00000 0.00157 0.00157 1.60833 A2 1.92364 -0.00034 0.00000 -0.00161 -0.00161 1.92202 A3 1.92422 -0.00036 0.00000 -0.00177 -0.00177 1.92245 A4 1.92358 -0.00035 0.00000 -0.00167 -0.00167 1.92191 A5 1.92391 -0.00035 0.00000 -0.00166 -0.00166 1.92225 A6 2.09900 0.00079 0.00000 0.00429 0.00429 2.10329 A7 1.60676 0.00050 0.00000 0.00157 0.00157 1.60834 A8 1.92393 -0.00035 0.00000 -0.00166 -0.00166 1.92227 A9 1.92358 -0.00035 0.00000 -0.00167 -0.00167 1.92191 A10 1.92422 -0.00036 0.00000 -0.00176 -0.00176 1.92245 A11 1.92365 -0.00034 0.00000 -0.00162 -0.00162 1.92203 A12 2.09898 0.00080 0.00000 0.00430 0.00430 2.10328 A13 1.53483 -0.00050 0.00000 -0.00157 -0.00157 1.53326 A14 1.53483 -0.00050 0.00000 -0.00157 -0.00157 1.53326 D1 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D2 -1.96245 0.00024 0.00000 0.00148 0.00148 -1.96097 D3 1.96285 -0.00024 0.00000 -0.00147 -0.00147 1.96138 D4 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D5 1.96250 -0.00023 0.00000 -0.00143 -0.00143 1.96107 D6 -1.96312 0.00025 0.00000 0.00157 0.00157 -1.96156 D7 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 1.96320 -0.00025 0.00000 -0.00159 -0.00159 1.96160 D9 -1.96244 0.00023 0.00000 0.00141 0.00141 -1.96103 D10 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D11 -1.96294 0.00024 0.00000 0.00150 0.00150 -1.96144 D12 1.96238 -0.00024 0.00000 -0.00145 -0.00145 1.96093 Item Value Threshold Converged? Maximum Force 0.006830 0.000450 NO RMS Force 0.002392 0.000300 NO Maximum Displacement 0.054579 0.001800 NO RMS Displacement 0.025397 0.001200 NO Predicted change in Energy=-1.177759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.527272 1.109736 0.011695 2 13 0 -0.094444 1.391805 -0.011695 3 35 0 -1.871966 2.122910 1.559828 4 35 0 -1.749751 0.378680 -1.559857 5 17 0 -4.699712 2.607151 -0.871593 6 17 0 -4.428559 -0.557777 0.908411 7 17 0 0.806924 3.059275 -0.908410 8 17 0 1.077949 -0.105633 0.871620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.444477 0.000000 3 Br 2.482594 2.482697 0.000000 4 Br 2.482700 2.482593 3.576269 0.000000 5 Cl 2.096918 4.839936 3.760643 3.760593 0.000000 6 Cl 2.096906 4.840663 3.761196 3.761025 3.641250 7 Cl 4.840719 2.096907 3.761041 3.761192 5.525289 8 Cl 4.839902 2.096920 3.760589 3.760655 6.616597 6 7 8 6 Cl 0.000000 7 Cl 6.617718 0.000000 8 Cl 5.525162 3.641237 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): 0.5219181 0.2988228 0.2917447 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 750.0655364074 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 0.000006 0.000001 -0.000017 Rot= 1.000000 -0.000005 0.000001 -0.000001 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=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) = -2352.40622653 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.003212335 -0.000253751 0.000013715 2 13 0.003213367 0.000253533 -0.000013970 3 35 -0.000014429 0.000186081 0.000344081 4 35 0.000014406 -0.000186073 -0.000343889 5 17 0.001051780 -0.000349326 0.000232782 6 17 0.000966966 0.000523648 -0.000249853 7 17 -0.000967481 -0.000523428 0.000250034 8 17 -0.001052273 0.000349316 -0.000232900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213367 RMS 0.001044636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001194726 RMS 0.000603309 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.22D-03 DEPred=-1.18D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9751D-01 Trust test= 1.04D+00 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07316 0.08027 0.09347 0.09422 Eigenvalues --- 0.09676 0.14041 0.14042 0.14044 0.14044 Eigenvalues --- 0.16259 0.16307 0.17286 0.24987 0.25299 Eigenvalues --- 0.25334 0.25335 0.25335 RFO step: Lambda=-6.94942782D-05 EMin= 2.30000001D-03 Quartic linear search produced a step of 0.11529. Iteration 1 RMS(Cart)= 0.00392674 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69142 0.00056 0.00953 0.00129 0.01081 4.70224 R2 4.69162 0.00056 0.00954 0.00129 0.01083 4.70245 R3 3.96260 -0.00094 -0.00047 -0.00380 -0.00427 3.95833 R4 3.96258 -0.00093 -0.00047 -0.00378 -0.00425 3.95833 R5 4.69162 0.00056 0.00954 0.00130 0.01083 4.70245 R6 4.69142 0.00056 0.00953 0.00129 0.01081 4.70223 R7 3.96258 -0.00094 -0.00047 -0.00378 -0.00425 3.95833 R8 3.96260 -0.00094 -0.00047 -0.00380 -0.00427 3.95833 A1 1.60833 -0.00060 0.00018 -0.00397 -0.00379 1.60454 A2 1.92202 -0.00027 -0.00019 -0.00183 -0.00202 1.92000 A3 1.92245 -0.00028 -0.00020 -0.00192 -0.00213 1.92032 A4 1.92191 -0.00027 -0.00019 -0.00188 -0.00208 1.91984 A5 1.92225 -0.00027 -0.00019 -0.00184 -0.00204 1.92022 A6 2.10329 0.00119 0.00049 0.00817 0.00867 2.11196 A7 1.60834 -0.00060 0.00018 -0.00397 -0.00379 1.60454 A8 1.92227 -0.00027 -0.00019 -0.00184 -0.00204 1.92023 A9 1.92191 -0.00027 -0.00019 -0.00188 -0.00208 1.91983 A10 1.92245 -0.00028 -0.00020 -0.00192 -0.00213 1.92032 A11 1.92203 -0.00027 -0.00019 -0.00183 -0.00203 1.92000 A12 2.10328 0.00119 0.00050 0.00818 0.00867 2.11195 A13 1.53326 0.00060 -0.00018 0.00397 0.00379 1.53705 A14 1.53326 0.00060 -0.00018 0.00397 0.00379 1.53705 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -1.96097 0.00059 0.00017 0.00403 0.00420 -1.95678 D3 1.96138 -0.00059 -0.00017 -0.00397 -0.00414 1.95724 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 1.96107 -0.00058 -0.00016 -0.00399 -0.00415 1.95692 D6 -1.96156 0.00060 0.00018 0.00405 0.00422 -1.95734 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 1.96160 -0.00060 -0.00018 -0.00408 -0.00426 1.95734 D9 -1.96103 0.00058 0.00016 0.00396 0.00411 -1.95692 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -1.96144 0.00059 0.00017 0.00401 0.00418 -1.95726 D12 1.96093 -0.00059 -0.00017 -0.00400 -0.00416 1.95677 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.013882 0.001800 NO RMS Displacement 0.003922 0.001200 NO Predicted change in Energy=-4.532728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.534615 1.109148 0.011725 2 13 0 -0.087098 1.392390 -0.011725 3 35 0 -1.872004 2.123245 1.560612 4 35 0 -1.749707 0.378301 -1.560617 5 17 0 -4.698258 2.609489 -0.872872 6 17 0 -4.426743 -0.559805 0.909666 7 17 0 0.805053 3.061328 -0.909673 8 17 0 1.076541 -0.107949 0.872883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.459212 0.000000 3 Br 2.488317 2.488430 0.000000 4 Br 2.488432 2.488316 3.577969 0.000000 5 Cl 2.094660 4.846205 3.761115 3.761003 0.000000 6 Cl 2.094659 4.846911 3.761540 3.761497 3.646312 7 Cl 4.846926 2.094659 3.761508 3.761537 5.521950 8 Cl 4.846202 2.094660 3.760999 3.761122 6.616678 6 7 8 6 Cl 0.000000 7 Cl 6.617725 0.000000 8 Cl 5.521925 3.646303 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): 0.5209657 0.2985769 0.2916467 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 749.7890374723 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 0.000003 -0.000006 -0.000017 Rot= 1.000000 -0.000005 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31229931. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40629206 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 -0.001195861 -0.000090724 0.000003030 2 13 0.001196474 0.000090608 -0.000003076 3 35 0.000010349 -0.000148660 -0.000258572 4 35 -0.000010411 0.000148728 0.000258603 5 17 0.000521789 -0.000025994 0.000031277 6 17 0.000498018 0.000119088 -0.000044429 7 17 -0.000498318 -0.000118958 0.000044521 8 17 -0.000522041 0.000025913 -0.000031355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196474 RMS 0.000414980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767026 RMS 0.000316965 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= -6.55D-05 DEPred=-4.53D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 8.3671D-01 9.1132D-02 Trust test= 1.45D+00 RLast= 3.04D-02 DXMaxT set to 4.98D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05809 0.08027 0.09350 0.09408 Eigenvalues --- 0.09759 0.13055 0.13974 0.13974 0.13977 Eigenvalues --- 0.13977 0.16386 0.17326 0.24830 0.25044 Eigenvalues --- 0.25334 0.25335 0.25335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.12539772D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65797 -0.65797 Iteration 1 RMS(Cart)= 0.00435308 RMS(Int)= 0.00001798 Iteration 2 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70224 -0.00005 0.00712 -0.00336 0.00376 4.70599 R2 4.70245 -0.00005 0.00713 -0.00337 0.00376 4.70621 R3 3.95833 -0.00033 -0.00281 -0.00005 -0.00286 3.95547 R4 3.95833 -0.00032 -0.00279 -0.00004 -0.00283 3.95550 R5 4.70245 -0.00005 0.00713 -0.00337 0.00376 4.70621 R6 4.70223 -0.00005 0.00712 -0.00336 0.00376 4.70599 R7 3.95833 -0.00032 -0.00279 -0.00004 -0.00283 3.95550 R8 3.95833 -0.00033 -0.00281 -0.00005 -0.00286 3.95547 A1 1.60454 -0.00034 -0.00249 -0.00128 -0.00378 1.60076 A2 1.92000 -0.00018 -0.00133 -0.00090 -0.00224 1.91775 A3 1.92032 -0.00019 -0.00140 -0.00093 -0.00234 1.91798 A4 1.91984 -0.00019 -0.00137 -0.00094 -0.00232 1.91751 A5 1.92022 -0.00018 -0.00134 -0.00090 -0.00226 1.91796 A6 2.11196 0.00077 0.00570 0.00360 0.00930 2.12126 A7 1.60454 -0.00034 -0.00249 -0.00128 -0.00378 1.60077 A8 1.92023 -0.00018 -0.00134 -0.00090 -0.00226 1.91796 A9 1.91983 -0.00019 -0.00137 -0.00094 -0.00232 1.91751 A10 1.92032 -0.00019 -0.00140 -0.00093 -0.00234 1.91798 A11 1.92000 -0.00018 -0.00133 -0.00090 -0.00225 1.91776 A12 2.11195 0.00077 0.00571 0.00360 0.00931 2.12126 A13 1.53705 0.00034 0.00249 0.00128 0.00378 1.54083 A14 1.53705 0.00034 0.00249 0.00128 0.00378 1.54083 D1 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D2 -1.95678 0.00037 0.00276 0.00170 0.00445 -1.95233 D3 1.95724 -0.00037 -0.00272 -0.00167 -0.00438 1.95286 D4 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D5 1.95692 -0.00037 -0.00273 -0.00166 -0.00438 1.95254 D6 -1.95734 0.00037 0.00278 0.00169 0.00446 -1.95288 D7 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D8 1.95734 -0.00037 -0.00280 -0.00169 -0.00448 1.95287 D9 -1.95692 0.00037 0.00271 0.00167 0.00436 -1.95256 D10 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D11 -1.95726 0.00037 0.00275 0.00166 0.00440 -1.95285 D12 1.95677 -0.00037 -0.00274 -0.00171 -0.00443 1.95233 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.008974 0.001800 NO RMS Displacement 0.004348 0.001200 NO Predicted change in Energy=-1.935533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.539360 1.108769 0.011748 2 13 0 -0.082349 1.392767 -0.011748 3 35 0 -1.871935 2.122271 1.559045 4 35 0 -1.749772 0.379254 -1.559039 5 17 0 -4.694059 2.612851 -0.874630 6 17 0 -4.422041 -0.562423 0.911361 7 17 0 0.800322 3.063961 -0.911369 8 17 0 1.072363 -0.111303 0.874631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468737 0.000000 3 Br 2.490305 2.490419 0.000000 4 Br 2.490419 2.490304 3.574279 0.000000 5 Cl 2.093145 4.847786 3.758700 3.758482 0.000000 6 Cl 2.093159 4.848487 3.759005 3.759076 3.653235 7 Cl 4.848481 2.093159 3.759080 3.759004 5.512991 8 Cl 4.847797 2.093145 3.758479 3.758703 6.613059 6 7 8 6 Cl 0.000000 7 Cl 6.614083 0.000000 8 Cl 5.513016 3.653232 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): 0.5205757 0.2987162 0.2922536 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 749.8374435458 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 0.000001 -0.000004 -0.000026 Rot= 1.000000 -0.000005 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31229931. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40631440 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 0.000089561 0.000012459 -0.000002612 2 13 -0.000089349 -0.000012508 0.000002695 3 35 0.000008030 -0.000113982 -0.000200886 4 35 -0.000008083 0.000114043 0.000200831 5 17 0.000060116 0.000134438 -0.000075785 6 17 0.000069807 -0.000112749 0.000066105 7 17 -0.000069908 0.000112803 -0.000066086 8 17 -0.000060174 -0.000134504 0.000075737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200886 RMS 0.000096168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241901 RMS 0.000105631 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=-1.94D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 8.3671D-01 6.8243D-02 Trust test= 1.15D+00 RLast= 2.27D-02 DXMaxT set to 4.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05717 0.08027 0.09357 0.09399 Eigenvalues --- 0.09468 0.09844 0.13906 0.13906 0.13908 Eigenvalues --- 0.13908 0.16467 0.17369 0.24916 0.25334 Eigenvalues --- 0.25334 0.25335 0.26291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.12093651D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63435 -1.03459 0.40024 Iteration 1 RMS(Cart)= 0.00216590 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000145 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 4.70599 -0.00016 -0.00194 0.00019 -0.00175 4.70424 R2 4.70621 -0.00016 -0.00195 0.00020 -0.00176 4.70445 R3 3.95547 0.00009 -0.00011 0.00038 0.00027 3.95574 R4 3.95550 0.00009 -0.00010 0.00038 0.00028 3.95578 R5 4.70621 -0.00016 -0.00195 0.00020 -0.00176 4.70445 R6 4.70599 -0.00016 -0.00194 0.00019 -0.00175 4.70424 R7 3.95550 0.00009 -0.00010 0.00038 0.00028 3.95578 R8 3.95547 0.00009 -0.00011 0.00038 0.00027 3.95574 A1 1.60076 0.00000 -0.00088 0.00037 -0.00051 1.60026 A2 1.91775 -0.00008 -0.00061 -0.00022 -0.00083 1.91692 A3 1.91798 -0.00008 -0.00063 -0.00023 -0.00086 1.91712 A4 1.91751 -0.00008 -0.00064 -0.00025 -0.00089 1.91663 A5 1.91796 -0.00008 -0.00062 -0.00023 -0.00084 1.91712 A6 2.12126 0.00024 0.00243 0.00051 0.00294 2.12420 A7 1.60077 0.00000 -0.00088 0.00037 -0.00051 1.60026 A8 1.91796 -0.00008 -0.00062 -0.00023 -0.00084 1.91712 A9 1.91751 -0.00008 -0.00064 -0.00025 -0.00089 1.91663 A10 1.91798 -0.00008 -0.00063 -0.00023 -0.00086 1.91712 A11 1.91776 -0.00008 -0.00061 -0.00022 -0.00083 1.91692 A12 2.12126 0.00024 0.00243 0.00051 0.00294 2.12420 A13 1.54083 0.00000 0.00088 -0.00037 0.00051 1.54134 A14 1.54083 0.00000 0.00088 -0.00037 0.00051 1.54134 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95233 0.00010 0.00114 0.00016 0.00130 -1.95102 D3 1.95286 -0.00010 -0.00112 -0.00014 -0.00127 1.95159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95254 -0.00010 -0.00112 -0.00014 -0.00125 1.95129 D6 -1.95288 0.00010 0.00114 0.00014 0.00129 -1.95159 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95287 -0.00010 -0.00114 -0.00014 -0.00128 1.95159 D9 -1.95256 0.00010 0.00112 0.00014 0.00126 -1.95129 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95285 0.00010 0.00112 0.00014 0.00126 -1.95159 D12 1.95233 -0.00010 -0.00115 -0.00016 -0.00131 1.95102 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.005508 0.001800 NO RMS Displacement 0.002166 0.001200 NO Predicted change in Energy=-1.652113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.539169 1.108786 0.011757 2 13 0 -0.082540 1.392751 -0.011757 3 35 0 -1.871884 2.121706 1.558092 4 35 0 -1.749824 0.379828 -1.558090 5 17 0 -4.691378 2.614479 -0.875463 6 17 0 -4.419126 -0.563609 0.912152 7 17 0 0.797415 3.065146 -0.912155 8 17 0 1.069673 -0.112938 0.875464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468353 0.000000 3 Br 2.489377 2.489489 0.000000 4 Br 2.489489 2.489376 3.572062 0.000000 5 Cl 2.093288 4.845616 3.756935 3.756645 0.000000 6 Cl 2.093309 4.846332 3.757206 3.757306 3.656492 7 Cl 4.846330 2.093309 3.757307 3.757205 5.507385 8 Cl 4.845619 2.093288 3.756644 3.756936 6.610163 6 7 8 6 Cl 0.000000 7 Cl 6.611223 0.000000 8 Cl 5.507392 3.656491 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): 0.5204645 0.2989577 0.2927318 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 749.9671460415 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= -0.000001 0.000000 -0.000015 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31229931. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40631675 A.U. after 7 cycles NFock= 7 Conv=0.30D-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 0.000061994 0.000009417 -0.000001957 2 13 -0.000061918 -0.000009421 0.000001991 3 35 -0.000001871 0.000015549 0.000029028 4 35 0.000001858 -0.000015542 -0.000029048 5 17 0.000004024 0.000046251 -0.000027729 6 17 0.000000294 -0.000033564 0.000018616 7 17 -0.000000327 0.000033580 -0.000018601 8 17 -0.000004054 -0.000046270 0.000027701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061994 RMS 0.000028014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075658 RMS 0.000034954 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= -2.36D-06 DEPred=-1.65D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.06D-03 DXNew= 8.3671D-01 2.1193D-02 Trust test= 1.43D+00 RLast= 7.06D-03 DXMaxT set to 4.98D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05704 0.07507 0.08027 0.09360 Eigenvalues --- 0.09399 0.09863 0.13894 0.13894 0.13896 Eigenvalues --- 0.13896 0.16485 0.17379 0.24981 0.25334 Eigenvalues --- 0.25334 0.25335 0.25451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.40637836D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.87494 -1.36669 0.78636 -0.29461 Iteration 1 RMS(Cart)= 0.00078534 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70424 -0.00001 -0.00020 -0.00008 -0.00028 4.70396 R2 4.70445 -0.00001 -0.00019 -0.00007 -0.00026 4.70419 R3 3.95574 0.00004 0.00039 -0.00012 0.00027 3.95601 R4 3.95578 0.00004 0.00039 -0.00012 0.00027 3.95605 R5 4.70445 -0.00001 -0.00019 -0.00007 -0.00026 4.70419 R6 4.70424 -0.00001 -0.00020 -0.00008 -0.00028 4.70396 R7 3.95578 0.00004 0.00039 -0.00012 0.00027 3.95605 R8 3.95574 0.00004 0.00039 -0.00012 0.00027 3.95601 A1 1.60026 0.00008 0.00030 0.00020 0.00050 1.60075 A2 1.91692 -0.00003 -0.00022 -0.00006 -0.00028 1.91664 A3 1.91712 -0.00003 -0.00023 -0.00006 -0.00029 1.91682 A4 1.91663 -0.00003 -0.00025 -0.00006 -0.00031 1.91632 A5 1.91712 -0.00003 -0.00023 -0.00006 -0.00028 1.91684 A6 2.12420 0.00005 0.00055 0.00007 0.00062 2.12482 A7 1.60026 0.00008 0.00030 0.00020 0.00050 1.60075 A8 1.91712 -0.00003 -0.00023 -0.00006 -0.00028 1.91684 A9 1.91663 -0.00003 -0.00024 -0.00006 -0.00031 1.91632 A10 1.91712 -0.00003 -0.00023 -0.00006 -0.00029 1.91682 A11 1.91692 -0.00003 -0.00022 -0.00006 -0.00028 1.91664 A12 2.12420 0.00005 0.00055 0.00007 0.00062 2.12482 A13 1.54134 -0.00008 -0.00030 -0.00020 -0.00050 1.54084 A14 1.54134 -0.00008 -0.00030 -0.00020 -0.00050 1.54084 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95102 0.00001 0.00019 0.00000 0.00018 -1.95084 D3 1.95159 -0.00001 -0.00017 0.00001 -0.00016 1.95143 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95129 -0.00001 -0.00017 0.00001 -0.00016 1.95113 D6 -1.95159 0.00001 0.00018 -0.00001 0.00017 -1.95142 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95159 -0.00001 -0.00017 0.00001 -0.00016 1.95142 D9 -1.95129 0.00001 0.00017 -0.00001 0.00016 -1.95113 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95159 0.00001 0.00017 -0.00001 0.00016 -1.95143 D12 1.95102 -0.00001 -0.00019 0.00000 -0.00019 1.95084 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002008 0.001800 NO RMS Displacement 0.000785 0.001200 YES Predicted change in Energy=-7.888345D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.538628 1.108830 0.011763 2 13 0 -0.083080 1.392706 -0.011763 3 35 0 -1.871892 2.121853 1.558385 4 35 0 -1.749816 0.379685 -1.558386 5 17 0 -4.690373 2.614935 -0.875694 6 17 0 -4.418064 -0.563905 0.912366 7 17 0 0.796357 3.065441 -0.912367 8 17 0 1.068664 -0.113398 0.875695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467269 0.000000 3 Br 2.489230 2.489351 0.000000 4 Br 2.489351 2.489230 3.572718 0.000000 5 Cl 2.093429 4.844313 3.756555 3.756233 0.000000 6 Cl 2.093451 4.845042 3.756811 3.756930 3.657367 7 Cl 4.845043 2.093451 3.756930 3.756811 5.505316 8 Cl 4.844312 2.093429 3.756232 3.756555 6.608907 6 7 8 6 Cl 0.000000 7 Cl 6.609992 0.000000 8 Cl 5.505314 3.657367 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): 0.5202454 0.2990774 0.2928531 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 750.0126057146 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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 0.000000 -0.000007 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31229931. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40631696 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 0.000001233 0.000004193 -0.000002011 2 13 -0.000001214 -0.000004186 0.000002007 3 35 -0.000001643 0.000011919 0.000021547 4 35 0.000001642 -0.000011924 -0.000021544 5 17 0.000011417 0.000003373 -0.000002979 6 17 0.000000664 0.000010317 -0.000006078 7 17 -0.000000673 -0.000010312 0.000006088 8 17 -0.000011427 -0.000003379 0.000002971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021547 RMS 0.000008788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029172 RMS 0.000011226 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= -2.07D-07 DEPred=-7.89D-08 R= 2.63D+00 Trust test= 2.63D+00 RLast= 1.80D-03 DXMaxT set to 4.98D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.05647 0.07633 0.08034 0.09359 Eigenvalues --- 0.09400 0.09860 0.13561 0.13899 0.13901 Eigenvalues --- 0.13901 0.13941 0.16483 0.17378 0.25334 Eigenvalues --- 0.25334 0.25335 0.25934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.16213157D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.87945 -1.42169 0.81581 -0.42989 0.15632 Iteration 1 RMS(Cart)= 0.00028185 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70396 0.00000 0.00005 0.00000 0.00004 4.70401 R2 4.70419 0.00000 0.00006 0.00000 0.00006 4.70425 R3 3.95601 -0.00001 -0.00003 0.00000 -0.00003 3.95598 R4 3.95605 -0.00001 -0.00003 0.00000 -0.00003 3.95602 R5 4.70419 0.00000 0.00006 0.00000 0.00006 4.70425 R6 4.70396 0.00000 0.00005 0.00000 0.00004 4.70401 R7 3.95605 -0.00001 -0.00003 0.00000 -0.00003 3.95602 R8 3.95601 -0.00001 -0.00003 0.00000 -0.00003 3.95598 A1 1.60075 0.00003 0.00027 0.00000 0.00027 1.60102 A2 1.91664 -0.00001 -0.00009 0.00000 -0.00009 1.91655 A3 1.91682 -0.00001 -0.00010 0.00000 -0.00010 1.91673 A4 1.91632 -0.00001 -0.00010 0.00000 -0.00010 1.91621 A5 1.91684 -0.00001 -0.00009 0.00000 -0.00009 1.91674 A6 2.12482 0.00001 0.00014 0.00000 0.00014 2.12496 A7 1.60075 0.00003 0.00027 0.00000 0.00027 1.60102 A8 1.91684 -0.00001 -0.00009 0.00000 -0.00009 1.91675 A9 1.91632 -0.00001 -0.00010 0.00000 -0.00010 1.91621 A10 1.91682 -0.00001 -0.00010 0.00000 -0.00010 1.91673 A11 1.91664 -0.00001 -0.00009 0.00000 -0.00009 1.91655 A12 2.12482 0.00001 0.00014 0.00000 0.00014 2.12496 A13 1.54084 -0.00003 -0.00027 0.00000 -0.00027 1.54057 A14 1.54084 -0.00003 -0.00027 0.00000 -0.00027 1.54057 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95084 0.00000 0.00002 0.00000 0.00002 -1.95082 D3 1.95143 0.00000 -0.00001 0.00000 -0.00001 1.95143 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95113 0.00000 -0.00001 0.00000 -0.00001 1.95113 D6 -1.95142 0.00000 0.00001 0.00000 0.00001 -1.95141 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95142 0.00000 -0.00001 0.00000 -0.00001 1.95141 D9 -1.95113 0.00000 0.00001 0.00000 0.00001 -1.95113 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95143 0.00000 0.00001 0.00000 0.00001 -1.95143 D12 1.95084 0.00000 -0.00002 0.00000 -0.00002 1.95082 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000679 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-1.430828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4892 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4894 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0934 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4894 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4892 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0935 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0934 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.7163 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8155 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.826 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.7968 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.8267 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.7431 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.7163 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.8267 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.7968 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.8259 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8155 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.7431 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.2837 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.2837 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.7749 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) 111.8088 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.7917 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) -111.8082 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 111.8082 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.7916 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -111.8089 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.7748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.538628 1.108830 0.011763 2 13 0 -0.083080 1.392706 -0.011763 3 35 0 -1.871892 2.121853 1.558385 4 35 0 -1.749816 0.379685 -1.558386 5 17 0 -4.690373 2.614935 -0.875694 6 17 0 -4.418064 -0.563905 0.912366 7 17 0 0.796357 3.065441 -0.912367 8 17 0 1.068664 -0.113398 0.875695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467269 0.000000 3 Br 2.489230 2.489351 0.000000 4 Br 2.489351 2.489230 3.572718 0.000000 5 Cl 2.093429 4.844313 3.756555 3.756233 0.000000 6 Cl 2.093451 4.845042 3.756811 3.756930 3.657367 7 Cl 4.845043 2.093451 3.756930 3.756811 5.505316 8 Cl 4.844312 2.093429 3.756232 3.756555 6.608907 6 7 8 6 Cl 0.000000 7 Cl 6.609992 0.000000 8 Cl 5.505314 3.657367 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): 0.5202454 0.2990774 0.2928531 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47113 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23074 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22603 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -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 -- -0.82360 -0.49397 -0.48450 -0.43060 -0.42576 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40318 -0.38050 -0.37061 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03019 0.01474 0.01670 Alpha virt. eigenvalues -- 0.02758 0.02922 0.04712 0.08946 0.11974 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17932 0.18188 Alpha virt. eigenvalues -- 0.21434 0.32021 0.32839 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34032 0.34116 0.34782 0.41244 0.43200 Alpha virt. eigenvalues -- 0.43427 0.43576 0.45084 0.45511 0.46129 Alpha virt. eigenvalues -- 0.48470 0.50125 0.50686 0.53933 0.55139 Alpha virt. eigenvalues -- 0.55989 0.57299 0.59706 0.60596 0.61074 Alpha virt. eigenvalues -- 0.61899 0.62567 0.62890 0.64005 0.67433 Alpha virt. eigenvalues -- 0.68128 0.68425 0.79570 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85561 Alpha virt. eigenvalues -- 0.86535 0.89333 0.90275 0.91716 0.92676 Alpha virt. eigenvalues -- 0.94963 0.95381 0.98989 1.01987 1.20466 Alpha virt. eigenvalues -- 1.21259 1.27171 1.27699 19.05611 19.81326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303385 -0.036894 0.213391 0.213301 0.412343 0.412318 2 Al -0.036894 11.303385 0.213301 0.213391 -0.004221 -0.004218 3 Br 0.213391 0.213301 6.815890 -0.047372 -0.017817 -0.017805 4 Br 0.213301 0.213391 -0.047372 6.815890 -0.017830 -0.017798 5 Cl 0.412343 -0.004221 -0.017817 -0.017830 16.828123 -0.017316 6 Cl 0.412318 -0.004218 -0.017805 -0.017798 -0.017316 16.828077 7 Cl -0.004218 0.412318 -0.017798 -0.017805 0.000047 -0.000001 8 Cl -0.004221 0.412343 -0.017830 -0.017817 -0.000001 0.000047 7 8 1 Al -0.004218 -0.004221 2 Al 0.412318 0.412343 3 Br -0.017798 -0.017830 4 Br -0.017805 -0.017817 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828077 -0.017316 8 Cl -0.017316 16.828123 Mulliken charges: 1 1 Al 0.490595 2 Al 0.490595 3 Br -0.123960 4 Br -0.123960 5 Cl -0.183329 6 Cl -0.183306 7 Cl -0.183306 8 Cl -0.183329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490595 2 Al 0.490595 3 Br -0.123960 4 Br -0.123960 5 Cl -0.183329 6 Cl -0.183306 7 Cl -0.183306 8 Cl -0.183329 Electronic spatial extent (au): = 5207.0422 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= -115.6886 YY= -111.8030 ZZ= -106.5724 XY= -0.2911 XZ= -0.2900 YZ= 4.2474 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3340 YY= -0.4483 ZZ= 4.7823 XY= -0.2911 XZ= -0.2900 YZ= 4.2474 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 628.4855 YYY= -419.5189 ZZZ= 0.0000 XYY= 201.7307 XXY= -143.6454 XXZ= 1.0502 XZZ= 192.9870 YZZ= -133.2974 YYZ= 10.6251 XYZ= -8.0541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5255.7069 YYYY= -2118.0100 ZZZZ= -822.7867 XXXY= 706.3752 XXXZ= -8.6718 YYYX= 678.7631 YYYZ= 111.3684 ZZZX= -1.3943 ZZZY= 100.0308 XXYY= -1223.9314 XXZZ= -958.9085 YYZZ= -478.6971 XXYZ= 70.1742 YYXZ= -15.6108 ZZXY= 216.6850 N-N= 7.500126057146D+02 E-N=-7.084700639770D+03 KE= 2.329846505248D+03 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\27-Jan-2014 \0\\# opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput\\Titl e Card Required\\0,1\Al,-3.5386284622,1.108830355,0.0117625632\Al,-0.0 830796887,1.3927064052,-0.0117628085\Br,-1.8718920771,2.1218530395,1.5 583852626\Br,-1.749816092,0.3796846378,-1.5583860181\Cl,-4.6903725066, 2.6149348675,-0.8756936763\Cl,-4.4180637053,-0.5639054634,0.9123658622 \Cl,0.7963569137,3.0654412006,-0.912366734\Cl,1.0686636181,-0.11339804 23,0.8756945488\\Version=ES64L-G09RevD.01\HF=-2352.406317\RMSD=3.470e- 09\RMSF=8.788e-06\Dipole=-0.0000006,0.0000001,0.\Quadrupole=-3.222186, -0.3333071,3.5554932,-0.2164165,-0.2155761,3.1578534\PG=C01 [X(Al2Br2C l4)]\\@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 3 minutes 15.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 16:48:41 2014.