Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/63588/Gau-29992.inp -scrdir=/home/scan-user-1/run/63588/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 29993. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 16-Oct-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2695824.cx1b/rwf ------------------------------------------------------------- # opt b3lyp/gen nosymm geom=connectivity pseudo=cards 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=15/3(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=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-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; ---------------- 631g(dp)_isomer1 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 2.33241 8.64201 1.10698 Al 2.17075 6.67784 1.81743 Cl 1.06566 6.24163 3.54288 Cl 4.24099 5.71027 1.94115 Cl 1.56415 5.27181 0.11666 Al 3.64537 4.28089 0.22987 Br 4.80272 4.81971 -1.59923 Br 3.42193 2.21998 1.05406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.095 estimate D2E/DX2 ! ! R2 R(2,3) 2.0949 estimate D2E/DX2 ! ! R3 R(2,4) 2.2885 estimate D2E/DX2 ! ! R4 R(2,5) 2.2886 estimate D2E/DX2 ! ! R5 R(4,6) 2.3079 estimate D2E/DX2 ! ! R6 R(5,6) 2.3079 estimate D2E/DX2 ! ! R7 R(6,7) 2.2306 estimate D2E/DX2 ! ! R8 R(6,8) 2.2308 estimate D2E/DX2 ! ! A1 A(1,2,3) 121.0137 estimate D2E/DX2 ! ! A2 A(1,2,4) 110.1769 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1485 estimate D2E/DX2 ! ! A4 A(3,2,4) 110.1592 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.1421 estimate D2E/DX2 ! ! A6 A(4,2,5) 91.1574 estimate D2E/DX2 ! ! A7 A(2,4,6) 89.3297 estimate D2E/DX2 ! ! A8 A(2,5,6) 89.3303 estimate D2E/DX2 ! ! A9 A(4,6,5) 90.1824 estimate D2E/DX2 ! ! A10 A(4,6,7) 108.9365 estimate D2E/DX2 ! ! A11 A(4,6,8) 108.9095 estimate D2E/DX2 ! ! A12 A(5,6,7) 108.9027 estimate D2E/DX2 ! ! A13 A(5,6,8) 108.933 estimate D2E/DX2 ! ! A14 A(7,6,8) 125.3165 estimate D2E/DX2 ! ! D1 D(1,2,4,6) -112.1042 estimate D2E/DX2 ! ! D2 D(3,2,4,6) 111.8695 estimate D2E/DX2 ! ! D3 D(5,2,4,6) -0.1123 estimate D2E/DX2 ! ! D4 D(1,2,5,6) 112.13 estimate D2E/DX2 ! ! D5 D(3,2,5,6) -111.8851 estimate D2E/DX2 ! ! D6 D(4,2,5,6) 0.1123 estimate D2E/DX2 ! ! D7 D(2,4,6,5) 0.1114 estimate D2E/DX2 ! ! D8 D(2,4,6,7) 110.2072 estimate D2E/DX2 ! ! D9 D(2,4,6,8) -110.0133 estimate D2E/DX2 ! ! D10 D(2,5,6,4) -0.1114 estimate D2E/DX2 ! ! D11 D(2,5,6,7) -110.2389 estimate D2E/DX2 ! ! D12 D(2,5,6,8) 109.9912 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 17 0 2.332411 8.642014 1.106979 2 13 0 2.170745 6.677838 1.817425 3 17 0 1.065656 6.241632 3.542876 4 17 0 4.240988 5.710272 1.941153 5 17 0 1.564154 5.271806 0.116664 6 13 0 3.645370 4.280893 0.229873 7 35 0 4.802715 4.819713 -1.599232 8 35 0 3.421932 2.219981 1.054061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.094960 0.000000 3 Cl 3.646930 2.094917 0.000000 4 Cl 3.596335 2.288536 3.595913 0.000000 5 Cl 3.595726 2.288551 3.595552 3.269014 0.000000 6 Al 4.638163 3.231128 4.634157 2.307892 2.307853 7 Br 5.294900 4.696109 6.513735 3.693638 3.692826 8 Br 6.514013 4.692620 5.283930 3.693226 3.693736 6 7 8 6 Al 0.000000 7 Br 2.230560 0.000000 8 Br 2.230822 3.962970 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): 0.4863615 0.2860705 0.2078011 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 13 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 833.7431578744 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4256. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523646. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41499001 A.U. after 12 cycles Convg = 0.5707D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58866-101.58862-101.53361-101.53359 -56.15985 Alpha occ. eigenvalues -- -56.15898 -9.52442 -9.52435 -9.46735 -9.46733 Alpha occ. eigenvalues -- -7.28234 -7.28230 -7.28158 -7.28155 -7.27808 Alpha occ. eigenvalues -- -7.27803 -7.22697 -7.22694 -7.22233 -7.22230 Alpha occ. eigenvalues -- -7.22212 -7.22209 -4.24966 -4.24665 -2.80319 Alpha occ. eigenvalues -- -2.80267 -2.80135 -2.80086 -2.79995 -2.79807 Alpha occ. eigenvalues -- -0.90775 -0.88509 -0.83705 -0.82774 -0.79215 Alpha occ. eigenvalues -- -0.78204 -0.50899 -0.50607 -0.46155 -0.43185 Alpha occ. eigenvalues -- -0.42841 -0.41077 -0.40372 -0.39931 -0.39536 Alpha occ. eigenvalues -- -0.37130 -0.35555 -0.35416 -0.34354 -0.33680 Alpha occ. eigenvalues -- -0.33516 -0.33254 -0.32325 -0.31783 Alpha virt. eigenvalues -- -0.05949 -0.03982 -0.02912 0.01156 0.02410 Alpha virt. eigenvalues -- 0.03149 0.03452 0.05831 0.08502 0.11553 Alpha virt. eigenvalues -- 0.13549 0.14724 0.15281 0.17155 0.18539 Alpha virt. eigenvalues -- 0.19846 0.27943 0.32716 0.32884 0.33519 Alpha virt. eigenvalues -- 0.34485 0.35526 0.36329 0.37628 0.38001 Alpha virt. eigenvalues -- 0.40802 0.43206 0.43383 0.47293 0.48610 Alpha virt. eigenvalues -- 0.51842 0.51891 0.51994 0.54209 0.54966 Alpha virt. eigenvalues -- 0.55219 0.55248 0.55568 0.58059 0.60834 Alpha virt. eigenvalues -- 0.62456 0.63159 0.63866 0.64279 0.66634 Alpha virt. eigenvalues -- 0.67083 0.70325 0.75549 0.79843 0.80739 Alpha virt. eigenvalues -- 0.82170 0.82642 0.85094 0.85394 0.85417 Alpha virt. eigenvalues -- 0.85538 0.85969 0.90170 0.93108 0.96570 Alpha virt. eigenvalues -- 0.98291 1.01428 1.05357 1.07231 1.09370 Alpha virt. eigenvalues -- 1.14756 1.24786 1.28012 19.35699 19.49764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.824225 0.422805 -0.017848 -0.018479 -0.018506 -0.003734 2 Al 0.422805 11.270531 0.422828 0.206412 0.206414 -0.043896 3 Cl -0.017848 0.422828 16.824218 -0.018501 -0.018520 -0.003737 4 Cl -0.018479 0.206412 -0.018501 16.887580 -0.048699 0.193414 5 Cl -0.018506 0.206414 -0.018520 -0.048699 16.887569 0.193454 6 Al -0.003734 -0.043896 -0.003737 0.193414 0.193454 11.314377 7 Br -0.000016 -0.001096 -0.000003 -0.020584 -0.020625 0.458822 8 Br -0.000003 -0.001057 -0.000017 -0.020606 -0.020581 0.458648 7 8 1 Cl -0.000016 -0.000003 2 Al -0.001096 -0.001057 3 Cl -0.000003 -0.000017 4 Cl -0.020584 -0.020606 5 Cl -0.020625 -0.020581 6 Al 0.458822 0.458648 7 Br 6.726025 -0.016717 8 Br -0.016717 6.726331 Mulliken atomic charges: 1 1 Cl -0.188444 2 Al 0.517058 3 Cl -0.188420 4 Cl -0.160538 5 Cl -0.160507 6 Al 0.432654 7 Br -0.125807 8 Br -0.125997 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.188444 2 Al 0.517058 3 Cl -0.188420 4 Cl -0.160538 5 Cl -0.160507 6 Al 0.432654 7 Br -0.125807 8 Br -0.125997 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 19098.0050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1987 Y= -0.3137 Z= -0.2125 Tot= 0.4279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.7612 YY= -118.1941 ZZ= -111.4395 XY= 1.9041 XZ= 5.0519 YZ= -1.1667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0371 YY= -6.3958 ZZ= 0.3588 XY= 1.9041 XZ= 5.0519 YZ= -1.1667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -946.4155 YYY= -1885.9513 ZZZ= -322.1906 XYY= -324.6781 XXY= -561.8931 XXZ= -72.0924 XZZ= -318.0596 YZZ= -600.1680 YYZ= -117.0816 XYZ= 29.7292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6741.7760 YYYY= -22503.5443 ZZZZ= -2111.8222 XXXY= -4762.3258 XXXZ= -408.6435 YYYX= -5067.6348 YYYZ= -2082.5839 ZZZX= -557.3612 ZZZY= -1986.9611 XXYY= -4543.0509 XXZZ= -1453.8636 YYZZ= -3945.1998 XXYZ= -462.7607 YYXZ= -26.7028 ZZXY= -1592.9451 N-N= 8.337431578744D+02 E-N=-7.251190223236D+03 KE= 2.330001069359D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4256. 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 17 0.000117906 -0.000287735 -0.000082923 2 13 -0.000926303 0.001512339 0.001001022 3 17 0.000173024 -0.000159126 -0.000214932 4 17 -0.000279968 0.000092853 -0.000038915 5 17 0.000106114 0.000170203 0.000224292 6 13 -0.005985475 0.009638404 0.006419848 7 35 0.007151358 0.001525551 -0.010829903 8 35 -0.000356656 -0.012492488 0.003521512 ------------------------------------------------------------------- Cartesian Forces: Max 0.012492488 RMS 0.004626991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012961417 RMS 0.003283534 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 --- 0.00245 0.10174 0.12672 0.12680 0.13432 Eigenvalues --- 0.13433 0.13810 0.13812 0.14518 0.14629 Eigenvalues --- 0.15127 0.15801 0.16207 0.16790 0.18127 Eigenvalues --- 0.25000 0.25647 0.25651 RFO step: Lambda=-2.74203718D-03 EMin= 2.44831390D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02575034 RMS(Int)= 0.00010992 Iteration 2 RMS(Cart)= 0.00020988 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95890 -0.00023 0.00000 -0.00090 -0.00090 3.95800 R2 3.95882 -0.00023 0.00000 -0.00090 -0.00090 3.95792 R3 4.32471 0.00034 0.00000 0.00314 0.00314 4.32785 R4 4.32474 0.00035 0.00000 0.00319 0.00319 4.32793 R5 4.36128 0.00061 0.00000 0.00323 0.00323 4.36451 R6 4.36121 0.00062 0.00000 0.00328 0.00328 4.36449 R7 4.21515 0.01296 0.00000 0.10006 0.10006 4.31520 R8 4.21564 0.01288 0.00000 0.09946 0.09946 4.31510 A1 2.11209 0.00040 0.00000 0.00313 0.00313 2.11522 A2 1.92295 0.00010 0.00000 -0.00016 -0.00017 1.92278 A3 1.92245 0.00010 0.00000 -0.00017 -0.00018 1.92228 A4 1.92264 0.00009 0.00000 -0.00022 -0.00022 1.92242 A5 1.92234 0.00011 0.00000 -0.00012 -0.00013 1.92221 A6 1.59100 -0.00124 0.00000 -0.00452 -0.00452 1.58648 A7 1.55910 0.00129 0.00000 0.00451 0.00451 1.56361 A8 1.55911 0.00129 0.00000 0.00449 0.00449 1.56359 A9 1.57398 -0.00134 0.00000 -0.00447 -0.00447 1.56951 A10 1.90130 0.00135 0.00000 0.00675 0.00676 1.90806 A11 1.90083 0.00135 0.00000 0.00676 0.00676 1.90759 A12 1.90071 0.00139 0.00000 0.00711 0.00711 1.90782 A13 1.90124 0.00137 0.00000 0.00692 0.00692 1.90816 A14 2.18719 -0.00342 0.00000 -0.01845 -0.01845 2.16874 D1 -1.95659 0.00037 0.00000 0.00227 0.00227 -1.95432 D2 1.95249 -0.00036 0.00000 -0.00177 -0.00177 1.95072 D3 -0.00196 0.00000 0.00000 0.00023 0.00023 -0.00173 D4 1.95704 -0.00037 0.00000 -0.00226 -0.00226 1.95478 D5 -1.95276 0.00037 0.00000 0.00185 0.00185 -1.95091 D6 0.00196 0.00000 0.00000 -0.00023 -0.00023 0.00173 D7 0.00194 0.00000 0.00000 -0.00022 -0.00022 0.00172 D8 1.92348 0.00116 0.00000 0.00658 0.00658 1.93006 D9 -1.92009 -0.00114 0.00000 -0.00683 -0.00683 -1.92692 D10 -0.00194 0.00000 0.00000 0.00022 0.00022 -0.00172 D11 -1.92403 -0.00112 0.00000 -0.00625 -0.00625 -1.93028 D12 1.91971 0.00112 0.00000 0.00668 0.00668 1.92639 Item Value Threshold Converged? Maximum Force 0.012961 0.000450 NO RMS Force 0.003284 0.000300 NO Maximum Displacement 0.096833 0.001800 NO RMS Displacement 0.025793 0.001200 NO Predicted change in Energy=-1.399473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.326916 8.652521 1.112470 2 13 0 2.163231 6.689949 1.825474 3 17 0 1.059235 6.251005 3.550352 4 17 0 4.233590 5.718239 1.945510 5 17 0 1.560650 5.280499 0.123842 6 13 0 3.642191 4.285783 0.233034 7 35 0 4.832440 4.817413 -1.641821 8 35 0 3.425717 2.168739 1.060937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.094482 0.000000 3 Cl 3.649323 2.094441 0.000000 4 Cl 3.597134 2.290200 3.596649 0.000000 5 Cl 3.596537 2.290241 3.596424 3.264154 0.000000 6 Al 4.644541 3.240865 4.640943 2.309601 2.309588 7 Br 5.345262 4.759538 6.576543 3.746872 3.746549 8 Br 6.576431 4.756020 5.335008 3.746208 3.746955 6 7 8 6 Al 0.000000 7 Br 2.283507 0.000000 8 Br 2.283453 4.037232 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): 0.4757427 0.2810982 0.2031604 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6954385900 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523646. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41614423 A.U. after 10 cycles Convg = 0.4354D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4241. 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 17 0.000097950 -0.000397605 -0.000030346 2 13 -0.000871318 0.001428426 0.000950777 3 17 0.000231356 -0.000117975 -0.000316716 4 17 -0.000024460 -0.000904402 -0.000889297 5 17 0.001025423 -0.000728445 -0.000184335 6 13 -0.000509874 0.000818878 0.000519219 7 35 -0.000835689 -0.001684141 0.001651715 8 35 0.000886610 0.001585264 -0.001701017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701017 RMS 0.000933653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002546903 RMS 0.000890025 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= -1.15D-03 DEPred=-1.40D-03 R= 8.25D-01 SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D-01 4.3222D-01 Trust test= 8.25D-01 RLast= 1.44D-01 DXMaxT set to 4.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.10193 0.12676 0.12854 0.13407 Eigenvalues --- 0.13408 0.13745 0.13746 0.14629 0.14755 Eigenvalues --- 0.15746 0.15807 0.16802 0.17061 0.18473 Eigenvalues --- 0.24779 0.25649 0.25658 RFO step: Lambda=-1.06885013D-04 EMin= 2.44828147D-03 Quartic linear search produced a step of -0.11698. Iteration 1 RMS(Cart)= 0.00725944 RMS(Int)= 0.00002686 Iteration 2 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95800 -0.00036 0.00011 -0.00136 -0.00126 3.95674 R2 3.95792 -0.00036 0.00011 -0.00136 -0.00126 3.95666 R3 4.32785 0.00049 -0.00037 0.00369 0.00332 4.33117 R4 4.32793 0.00049 -0.00037 0.00374 0.00337 4.33129 R5 4.36451 -0.00085 -0.00038 -0.00516 -0.00553 4.35898 R6 4.36449 -0.00086 -0.00038 -0.00519 -0.00557 4.35892 R7 4.31520 -0.00218 -0.01170 -0.00053 -0.01224 4.30297 R8 4.31510 -0.00217 -0.01163 -0.00056 -0.01219 4.30291 A1 2.11522 0.00037 -0.00037 0.00302 0.00266 2.11787 A2 1.92278 0.00004 0.00002 -0.00020 -0.00018 1.92260 A3 1.92228 0.00004 0.00002 -0.00023 -0.00021 1.92207 A4 1.92242 0.00004 0.00003 -0.00022 -0.00019 1.92223 A5 1.92221 0.00004 0.00001 -0.00020 -0.00018 1.92203 A6 1.58648 -0.00085 0.00053 -0.00415 -0.00362 1.58285 A7 1.56361 0.00054 -0.00053 0.00208 0.00155 1.56516 A8 1.56359 0.00054 -0.00052 0.00207 0.00155 1.56515 A9 1.56951 -0.00022 0.00052 0.00000 0.00052 1.57002 A10 1.90806 0.00087 -0.00079 0.00513 0.00433 1.91239 A11 1.90759 0.00088 -0.00079 0.00517 0.00437 1.91196 A12 1.90782 0.00089 -0.00083 0.00531 0.00447 1.91230 A13 1.90816 0.00089 -0.00081 0.00523 0.00441 1.91258 A14 2.16874 -0.00255 0.00216 -0.01572 -0.01356 2.15518 D1 -1.95432 0.00030 -0.00027 0.00254 0.00227 -1.95205 D2 1.95072 -0.00029 0.00021 -0.00132 -0.00112 1.94960 D3 -0.00173 0.00000 -0.00003 0.00059 0.00056 -0.00117 D4 1.95478 -0.00030 0.00026 -0.00251 -0.00224 1.95254 D5 -1.95091 0.00029 -0.00022 0.00134 0.00113 -1.94979 D6 0.00173 0.00000 0.00003 -0.00059 -0.00056 0.00117 D7 0.00172 0.00000 0.00003 -0.00058 -0.00055 0.00117 D8 1.93006 0.00098 -0.00077 0.00576 0.00499 1.93505 D9 -1.92692 -0.00098 0.00080 -0.00683 -0.00604 -1.93296 D10 -0.00172 0.00000 -0.00003 0.00058 0.00055 -0.00117 D11 -1.93028 -0.00096 0.00073 -0.00558 -0.00486 -1.93514 D12 1.92639 0.00097 -0.00078 0.00677 0.00600 1.93239 Item Value Threshold Converged? Maximum Force 0.002547 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.024780 0.001800 NO RMS Displacement 0.007255 0.001200 NO Predicted change in Energy=-7.152591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.326611 8.654420 1.112411 2 13 0 2.160931 6.693655 1.827968 3 17 0 1.057764 6.253006 3.552132 4 17 0 4.231608 5.718170 1.945409 5 17 0 1.561346 5.280885 0.125632 6 13 0 3.640597 4.288207 0.234664 7 35 0 4.831092 4.804300 -1.636497 8 35 0 3.434021 2.171507 1.048080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093817 0.000000 3 Cl 3.650890 2.093775 0.000000 4 Cl 3.597842 2.291957 3.597345 0.000000 5 Cl 3.597235 2.292023 3.597154 3.260844 0.000000 6 Al 4.643363 3.242562 4.640804 2.306672 2.306639 7 Br 5.352788 4.764655 6.577129 3.744942 3.744792 8 Br 6.577131 4.762227 5.345607 3.744350 3.745138 6 7 8 6 Al 0.000000 7 Br 2.277032 0.000000 8 Br 2.277002 4.011279 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): 0.4795434 0.2801881 0.2033096 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.8983371413 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4239. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523646. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41625432 A.U. after 10 cycles Convg = 0.3854D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4239. 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 17 0.000076252 -0.000249512 -0.000034445 2 13 -0.000565222 0.000930786 0.000622992 3 17 0.000144482 -0.000092167 -0.000197192 4 17 -0.000021701 -0.000532694 -0.000527175 5 17 0.000613943 -0.000427313 -0.000107601 6 13 -0.000778321 0.001251094 0.000816685 7 35 0.000007828 -0.000938193 0.000228041 8 35 0.000522739 0.000058000 -0.000801306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251094 RMS 0.000560271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001827976 RMS 0.000509377 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.10D-04 DEPred=-7.15D-05 R= 1.54D+00 SS= 1.41D+00 RLast= 2.84D-02 DXNew= 7.2691D-01 8.5234D-02 Trust test= 1.54D+00 RLast= 2.84D-02 DXMaxT set to 4.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.06346 0.10189 0.12676 0.13439 Eigenvalues --- 0.13439 0.13692 0.13693 0.14629 0.14688 Eigenvalues --- 0.15613 0.15810 0.16410 0.16793 0.17570 Eigenvalues --- 0.23863 0.25631 0.25649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.41608653D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02819 -1.02819 Iteration 1 RMS(Cart)= 0.01319440 RMS(Int)= 0.00010551 Iteration 2 RMS(Cart)= 0.00009619 RMS(Int)= 0.00001832 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001832 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95674 -0.00022 -0.00129 -0.00098 -0.00227 3.95447 R2 3.95666 -0.00022 -0.00129 -0.00098 -0.00228 3.95439 R3 4.33117 0.00030 0.00341 0.00288 0.00630 4.33747 R4 4.33129 0.00031 0.00346 0.00296 0.00642 4.33772 R5 4.35898 -0.00048 -0.00569 -0.00378 -0.00947 4.34951 R6 4.35892 -0.00049 -0.00573 -0.00389 -0.00962 4.34930 R7 4.30297 -0.00039 -0.01258 0.00762 -0.00496 4.29800 R8 4.30291 -0.00039 -0.01253 0.00765 -0.00489 4.29802 A1 2.11787 0.00027 0.00273 0.00265 0.00538 2.12325 A2 1.92260 0.00001 -0.00019 -0.00030 -0.00051 1.92209 A3 1.92207 0.00001 -0.00021 -0.00034 -0.00057 1.92150 A4 1.92223 0.00002 -0.00020 -0.00027 -0.00048 1.92175 A5 1.92203 0.00002 -0.00019 -0.00030 -0.00049 1.92154 A6 1.58285 -0.00055 -0.00373 -0.00303 -0.00676 1.57610 A7 1.56516 0.00037 0.00160 0.00145 0.00307 1.56823 A8 1.56515 0.00037 0.00160 0.00146 0.00307 1.56822 A9 1.57002 -0.00018 0.00053 0.00012 0.00062 1.57064 A10 1.91239 0.00063 0.00445 0.00456 0.00899 1.92138 A11 1.91196 0.00064 0.00449 0.00463 0.00909 1.92106 A12 1.91230 0.00064 0.00460 0.00464 0.00921 1.92151 A13 1.91258 0.00064 0.00454 0.00463 0.00913 1.92171 A14 2.15518 -0.00183 -0.01394 -0.01402 -0.02795 2.12723 D1 -1.95205 0.00021 0.00233 0.00198 0.00430 -1.94775 D2 1.94960 -0.00020 -0.00115 -0.00122 -0.00237 1.94724 D3 -0.00117 0.00000 0.00058 0.00035 0.00093 -0.00025 D4 1.95254 -0.00020 -0.00231 -0.00194 -0.00424 1.94829 D5 -1.94979 0.00020 0.00116 0.00120 0.00235 -1.94744 D6 0.00117 0.00000 -0.00058 -0.00035 -0.00093 0.00025 D7 0.00117 0.00000 -0.00057 -0.00035 -0.00092 0.00025 D8 1.93505 0.00070 0.00513 0.00528 0.01045 1.94550 D9 -1.93296 -0.00070 -0.00621 -0.00596 -0.01221 -1.94517 D10 -0.00117 0.00000 0.00057 0.00035 0.00092 -0.00025 D11 -1.93514 -0.00069 -0.00500 -0.00520 -0.01024 -1.94537 D12 1.93239 0.00070 0.00617 0.00597 0.01218 1.94456 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.045857 0.001800 NO RMS Displacement 0.013200 0.001200 NO Predicted change in Energy=-6.694532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.325264 8.659406 1.113070 2 13 0 2.155720 6.702095 1.833648 3 17 0 1.054168 6.257696 3.556420 4 17 0 4.227071 5.719650 1.946160 5 17 0 1.561787 5.283168 0.129873 6 13 0 3.636990 4.293785 0.238426 7 35 0 4.833399 4.780034 -1.633762 8 35 0 3.449571 2.168315 1.025963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.092616 0.000000 3 Cl 3.654293 2.092571 0.000000 4 Cl 3.599037 2.295289 3.598575 0.000000 5 Cl 3.598410 2.295421 3.598417 3.254713 0.000000 6 Al 4.641581 3.246360 4.640798 2.301661 2.301550 7 Br 5.374509 4.784059 6.588176 3.750514 3.750600 8 Br 6.588316 4.783468 5.372542 3.750100 3.750868 6 7 8 6 Al 0.000000 7 Br 2.274405 0.000000 8 Br 2.274414 3.976203 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): 0.4847497 0.2777846 0.2028457 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.7829332027 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523646. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41632962 A.U. after 10 cycles Convg = 0.4208D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 17 0.000031996 -0.000017764 -0.000025105 2 13 -0.000045216 0.000082190 0.000062561 3 17 0.000008601 -0.000033337 -0.000013894 4 17 0.000018910 -0.000033712 -0.000020492 5 17 0.000027553 -0.000031323 -0.000029674 6 13 -0.000392186 0.000617610 0.000416732 7 35 0.000311031 -0.000047655 -0.000440325 8 35 0.000039312 -0.000536009 0.000050196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617610 RMS 0.000233968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000517093 RMS 0.000151619 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.53D-05 DEPred=-6.69D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 4.57D-02 DXNew= 7.2691D-01 1.3721D-01 Trust test= 1.12D+00 RLast= 4.57D-02 DXMaxT set to 4.32D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.05165 0.10173 0.12676 0.13500 Eigenvalues --- 0.13501 0.13593 0.13594 0.14628 0.14683 Eigenvalues --- 0.15062 0.15770 0.15817 0.16773 0.17350 Eigenvalues --- 0.23941 0.25631 0.25649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.47971906D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46932 -0.99454 0.52522 Iteration 1 RMS(Cart)= 0.00273569 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95447 -0.00001 -0.00041 0.00007 -0.00033 3.95414 R2 3.95439 -0.00001 -0.00041 0.00007 -0.00034 3.95405 R3 4.33747 0.00002 0.00121 -0.00009 0.00112 4.33859 R4 4.33772 0.00003 0.00125 -0.00006 0.00119 4.33890 R5 4.34951 -0.00003 -0.00154 -0.00011 -0.00165 4.34786 R6 4.34930 -0.00004 -0.00159 -0.00016 -0.00175 4.34755 R7 4.29800 0.00052 0.00410 0.00004 0.00414 4.30214 R8 4.29802 0.00051 0.00411 0.00000 0.00411 4.30213 A1 2.12325 0.00007 0.00113 0.00015 0.00128 2.12453 A2 1.92209 -0.00002 -0.00014 -0.00013 -0.00027 1.92182 A3 1.92150 -0.00003 -0.00016 -0.00013 -0.00028 1.92122 A4 1.92175 -0.00002 -0.00012 -0.00008 -0.00021 1.92155 A5 1.92154 -0.00002 -0.00014 -0.00012 -0.00026 1.92128 A6 1.57610 -0.00001 -0.00127 0.00037 -0.00090 1.57520 A7 1.56823 0.00000 0.00062 -0.00038 0.00024 1.56847 A8 1.56822 0.00000 0.00063 -0.00038 0.00025 1.56846 A9 1.57064 0.00002 0.00002 0.00039 0.00042 1.57106 A10 1.92138 0.00011 0.00194 -0.00001 0.00193 1.92331 A11 1.92106 0.00011 0.00197 0.00001 0.00199 1.92305 A12 1.92151 0.00010 0.00197 -0.00005 0.00192 1.92344 A13 1.92171 0.00011 0.00197 0.00000 0.00197 1.92368 A14 2.12723 -0.00034 -0.00599 -0.00018 -0.00617 2.12106 D1 -1.94775 0.00003 0.00083 -0.00003 0.00080 -1.94695 D2 1.94724 -0.00003 -0.00052 -0.00004 -0.00057 1.94667 D3 -0.00025 0.00000 0.00014 -0.00004 0.00010 -0.00015 D4 1.94829 -0.00003 -0.00081 0.00003 -0.00078 1.94751 D5 -1.94744 0.00003 0.00051 0.00001 0.00052 -1.94691 D6 0.00025 0.00000 -0.00014 0.00004 -0.00010 0.00015 D7 0.00025 0.00000 -0.00014 0.00004 -0.00010 0.00015 D8 1.94550 0.00013 0.00228 0.00014 0.00242 1.94792 D9 -1.94517 -0.00014 -0.00256 -0.00011 -0.00266 -1.94783 D10 -0.00025 0.00000 0.00014 -0.00004 0.00010 -0.00015 D11 -1.94537 -0.00014 -0.00225 -0.00018 -0.00243 -1.94780 D12 1.94456 0.00014 0.00256 0.00013 0.00269 1.94725 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.008398 0.001800 NO RMS Displacement 0.002740 0.001200 NO Predicted change in Energy=-4.206145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.324994 8.660550 1.113176 2 13 0 2.154610 6.703921 1.834895 3 17 0 1.053355 6.258471 3.557368 4 17 0 4.226197 5.720516 1.946748 5 17 0 1.561408 5.284071 0.130788 6 13 0 3.635938 4.295457 0.239578 7 35 0 4.835030 4.775590 -1.635131 8 35 0 3.452439 2.165572 1.022377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.092440 0.000000 3 Cl 3.655287 2.092391 0.000000 4 Cl 3.599057 2.295881 3.598669 0.000000 5 Cl 3.598439 2.296050 3.598475 3.254119 0.000000 6 Al 4.640667 3.246548 4.640139 2.300789 2.300624 7 Br 5.380185 4.790011 6.592576 3.754121 3.754148 8 Br 6.592732 4.789693 5.378997 3.753770 3.754460 6 7 8 6 Al 0.000000 7 Br 2.276595 0.000000 8 Br 2.276589 3.973172 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): 0.4851643 0.2771788 0.2025838 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6419506820 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=37523646. SCF Done: E(RB3LYP) = -2352.41633415 A.U. after 7 cycles Convg = 0.7218D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 17 0.000018768 0.000004013 -0.000010366 2 13 0.000018860 -0.000023920 -0.000011230 3 17 -0.000003959 -0.000012451 0.000000820 4 17 0.000012077 -0.000000875 0.000010678 5 17 -0.000009021 0.000001310 -0.000014991 6 13 -0.000028356 0.000033335 0.000025929 7 35 -0.000004595 -0.000012754 0.000015376 8 35 -0.000003776 0.000011343 -0.000016216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033335 RMS 0.000015388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000045999 RMS 0.000019433 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.53D-06 DEPred=-4.21D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 1.13D-02 DXNew= 7.2691D-01 3.3802D-02 Trust test= 1.08D+00 RLast= 1.13D-02 DXMaxT set to 4.32D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00245 0.05132 0.10164 0.12676 0.13517 Eigenvalues --- 0.13518 0.13578 0.13579 0.14195 0.14629 Eigenvalues --- 0.14848 0.15722 0.15817 0.16765 0.17328 Eigenvalues --- 0.24154 0.25631 0.25649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.81168950D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.11343 -1.63258 1.12407 -0.60492 Iteration 1 RMS(Cart)= 0.00037897 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95414 0.00001 0.00005 -0.00001 0.00004 3.95418 R2 3.95405 0.00001 0.00004 -0.00001 0.00003 3.95408 R3 4.33859 -0.00001 -0.00002 -0.00009 -0.00010 4.33848 R4 4.33890 -0.00001 0.00002 -0.00008 -0.00005 4.33885 R5 4.34786 -0.00001 -0.00027 -0.00001 -0.00028 4.34758 R6 4.34755 -0.00002 -0.00033 -0.00001 -0.00034 4.34721 R7 4.30214 -0.00002 -0.00022 -0.00002 -0.00024 4.30190 R8 4.30213 -0.00002 -0.00026 0.00002 -0.00025 4.30188 A1 2.12453 0.00003 0.00024 0.00008 0.00032 2.12485 A2 1.92182 -0.00002 -0.00015 -0.00003 -0.00018 1.92164 A3 1.92122 -0.00002 -0.00015 -0.00003 -0.00018 1.92104 A4 1.92155 -0.00001 -0.00010 -0.00002 -0.00012 1.92142 A5 1.92128 -0.00002 -0.00014 -0.00003 -0.00017 1.92110 A6 1.57520 0.00005 0.00031 0.00001 0.00032 1.57552 A7 1.56847 -0.00005 -0.00039 0.00001 -0.00038 1.56809 A8 1.56846 -0.00005 -0.00038 0.00001 -0.00037 1.56809 A9 1.57106 0.00005 0.00046 -0.00002 0.00043 1.57149 A10 1.92331 0.00000 0.00011 -0.00001 0.00010 1.92341 A11 1.92305 0.00000 0.00014 0.00000 0.00013 1.92318 A12 1.92344 -0.00001 0.00006 0.00001 0.00006 1.92350 A13 1.92368 0.00000 0.00012 0.00002 0.00013 1.92381 A14 2.12106 -0.00002 -0.00057 0.00000 -0.00056 2.12050 D1 -1.94695 0.00000 0.00003 0.00005 0.00008 -1.94687 D2 1.94667 0.00000 -0.00008 -0.00001 -0.00009 1.94657 D3 -0.00015 0.00000 -0.00003 0.00002 -0.00002 -0.00017 D4 1.94751 0.00000 -0.00003 -0.00005 -0.00008 1.94743 D5 -1.94691 0.00000 0.00004 0.00001 0.00005 -1.94687 D6 0.00015 0.00000 0.00003 -0.00002 0.00002 0.00017 D7 0.00015 0.00000 0.00004 -0.00002 0.00002 0.00017 D8 1.94792 0.00001 0.00029 -0.00002 0.00027 1.94818 D9 -1.94783 -0.00002 -0.00028 -0.00003 -0.00032 -1.94815 D10 -0.00015 0.00000 -0.00004 0.00002 -0.00002 -0.00017 D11 -1.94780 -0.00001 -0.00033 0.00004 -0.00030 -1.94810 D12 1.94725 0.00002 0.00030 0.00001 0.00031 1.94756 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000802 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-4.715063D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 2.0924 -DE/DX = 0.0 ! ! R3 R(2,4) 2.2959 -DE/DX = 0.0 ! ! R4 R(2,5) 2.296 -DE/DX = 0.0 ! ! R5 R(4,6) 2.3008 -DE/DX = 0.0 ! ! R6 R(5,6) 2.3006 -DE/DX = 0.0 ! ! R7 R(6,7) 2.2766 -DE/DX = 0.0 ! ! R8 R(6,8) 2.2766 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.7267 -DE/DX = 0.0 ! ! A2 A(1,2,4) 110.1125 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0777 -DE/DX = 0.0 ! ! A4 A(3,2,4) 110.0965 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.0812 -DE/DX = 0.0 ! ! A6 A(4,2,5) 90.2521 -DE/DX = 0.0 ! ! A7 A(2,4,6) 89.8664 -DE/DX = 0.0 ! ! A8 A(2,5,6) 89.8664 -DE/DX = 0.0 ! ! A9 A(4,6,5) 90.0151 -DE/DX = 0.0 ! ! A10 A(4,6,7) 110.1976 -DE/DX = 0.0 ! ! A11 A(4,6,8) 110.1825 -DE/DX = 0.0 ! ! A12 A(5,6,7) 110.2048 -DE/DX = 0.0 ! ! A13 A(5,6,8) 110.2186 -DE/DX = 0.0 ! ! A14 A(7,6,8) 121.5277 -DE/DX = 0.0 ! ! D1 D(1,2,4,6) -111.5519 -DE/DX = 0.0 ! ! D2 D(3,2,4,6) 111.5358 -DE/DX = 0.0 ! ! D3 D(5,2,4,6) -0.0087 -DE/DX = 0.0 ! ! D4 D(1,2,5,6) 111.5841 -DE/DX = 0.0 ! ! D5 D(3,2,5,6) -111.55 -DE/DX = 0.0 ! ! D6 D(4,2,5,6) 0.0087 -DE/DX = 0.0 ! ! D7 D(2,4,6,5) 0.0087 -DE/DX = 0.0 ! ! D8 D(2,4,6,7) 111.6074 -DE/DX = 0.0 ! ! D9 D(2,4,6,8) -111.6027 -DE/DX = 0.0 ! ! D10 D(2,5,6,4) -0.0087 -DE/DX = 0.0 ! ! D11 D(2,5,6,7) -111.6007 -DE/DX = 0.0 ! ! D12 D(2,5,6,8) 111.5691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.324994 8.660550 1.113176 2 13 0 2.154610 6.703921 1.834895 3 17 0 1.053355 6.258471 3.557368 4 17 0 4.226197 5.720516 1.946748 5 17 0 1.561408 5.284071 0.130788 6 13 0 3.635938 4.295457 0.239578 7 35 0 4.835030 4.775590 -1.635131 8 35 0 3.452439 2.165572 1.022377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.092440 0.000000 3 Cl 3.655287 2.092391 0.000000 4 Cl 3.599057 2.295881 3.598669 0.000000 5 Cl 3.598439 2.296050 3.598475 3.254119 0.000000 6 Al 4.640667 3.246548 4.640139 2.300789 2.300624 7 Br 5.380185 4.790011 6.592576 3.754121 3.754148 8 Br 6.592732 4.789693 5.378997 3.753770 3.754460 6 7 8 6 Al 0.000000 7 Br 2.276595 0.000000 8 Br 2.276589 3.973172 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): 0.4851643 0.2771788 0.2025838 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59171-101.59169-101.53679-101.53678 -56.16367 Alpha occ. eigenvalues -- -56.16305 -9.52744 -9.52738 -9.47055 -9.47054 Alpha occ. eigenvalues -- -7.28542 -7.28540 -7.28453 -7.28452 -7.28110 Alpha occ. eigenvalues -- -7.28107 -7.23018 -7.23015 -7.22553 -7.22550 Alpha occ. eigenvalues -- -7.22531 -7.22528 -4.25258 -4.24982 -2.80633 Alpha occ. eigenvalues -- -2.80560 -2.80422 -2.80407 -2.80312 -2.80121 Alpha occ. eigenvalues -- -0.91056 -0.88764 -0.84029 -0.83105 -0.78528 Alpha occ. eigenvalues -- -0.77561 -0.51169 -0.50775 -0.46383 -0.43362 Alpha occ. eigenvalues -- -0.43029 -0.41219 -0.40214 -0.40130 -0.39694 Alpha occ. eigenvalues -- -0.36822 -0.35841 -0.35685 -0.34651 -0.33994 Alpha occ. eigenvalues -- -0.33071 -0.32876 -0.31899 -0.31307 Alpha virt. eigenvalues -- -0.06640 -0.04454 -0.03250 0.01244 0.02157 Alpha virt. eigenvalues -- 0.02845 0.02957 0.05098 0.08382 0.11553 Alpha virt. eigenvalues -- 0.13458 0.14630 0.14968 0.17043 0.18291 Alpha virt. eigenvalues -- 0.19594 0.27897 0.32451 0.32609 0.33292 Alpha virt. eigenvalues -- 0.34201 0.36329 0.36677 0.37539 0.37804 Alpha virt. eigenvalues -- 0.41408 0.43038 0.43279 0.47054 0.48980 Alpha virt. eigenvalues -- 0.51589 0.51787 0.52029 0.53843 0.54725 Alpha virt. eigenvalues -- 0.54974 0.55360 0.55511 0.57970 0.60433 Alpha virt. eigenvalues -- 0.62333 0.62490 0.63295 0.64096 0.65894 Alpha virt. eigenvalues -- 0.66316 0.69521 0.75088 0.79520 0.80665 Alpha virt. eigenvalues -- 0.81893 0.82489 0.84963 0.85107 0.85147 Alpha virt. eigenvalues -- 0.85258 0.85682 0.89876 0.92670 0.96401 Alpha virt. eigenvalues -- 0.98025 1.01114 1.05236 1.06952 1.09202 Alpha virt. eigenvalues -- 1.14471 1.24642 1.27727 19.30602 19.39628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.817365 0.423933 -0.017287 -0.018313 -0.018339 -0.003762 2 Al 0.423933 11.269068 0.423964 0.204353 0.204262 -0.045209 3 Cl -0.017287 0.423964 16.817321 -0.018332 -0.018341 -0.003760 4 Cl -0.018313 0.204353 -0.018332 16.884346 -0.050119 0.193722 5 Cl -0.018339 0.204262 -0.018341 -0.050119 16.884347 0.193814 6 Al -0.003762 -0.045209 -0.003760 0.193722 0.193814 11.316157 7 Br -0.000004 -0.002409 -0.000002 -0.018258 -0.018258 0.443797 8 Br -0.000002 -0.002408 -0.000004 -0.018273 -0.018244 0.443788 7 8 1 Cl -0.000004 -0.000002 2 Al -0.002409 -0.002408 3 Cl -0.000002 -0.000004 4 Cl -0.018258 -0.018273 5 Cl -0.018258 -0.018244 6 Al 0.443797 0.443788 7 Br 6.763055 -0.017669 8 Br -0.017669 6.763066 Mulliken atomic charges: 1 1 Cl -0.183590 2 Al 0.524446 3 Cl -0.183560 4 Cl -0.159125 5 Cl -0.159123 6 Al 0.461455 7 Br -0.150251 8 Br -0.150253 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183590 2 Al 0.524446 3 Cl -0.183560 4 Cl -0.159125 5 Cl -0.159123 6 Al 0.461455 7 Br -0.150251 8 Br -0.150253 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 19156.8631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0862 Y= 0.1412 Z= 0.0931 Tot= 0.1898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.7375 YY= -114.0963 ZZ= -111.3332 XY= 1.9671 XZ= 6.0400 YZ= 0.7478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3182 YY= -3.0406 ZZ= -0.2775 XY= 1.9671 XZ= 6.0400 YZ= 0.7478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -958.8590 YYY= -1853.6053 ZZZ= -319.4883 XYY= -319.4981 XXY= -565.6685 XXZ= -67.8044 XZZ= -318.9065 YZZ= -597.9980 YYZ= -104.9833 XYZ= 35.6315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6833.6142 YYYY= -22295.6758 ZZZZ= -2128.2730 XXXY= -4783.1341 XXXZ= -377.7169 YYYX= -5000.8075 YYYZ= -2015.9936 ZZZX= -539.5255 ZZZY= -1983.3236 XXYY= -4554.7974 XXZZ= -1465.6038 YYZZ= -3938.1566 XXYZ= -442.6214 YYXZ= 12.9152 ZZXY= -1587.9463 N-N= 8.306419506820D+02 E-N=-7.244728243087D+03 KE= 2.329924520243D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\16-Oct-2012 \0\\# opt b3lyp/gen nosymm geom=connectivity pseudo=cards gfinput\\631 g(dp)_isomer1\\0,1\Cl,2.3249943519,8.6605502626,1.1131759919\Al,2.1546 099607,6.7039214479,1.8348952984\Cl,1.0533547274,6.2584709775,3.557367 8278\Cl,4.2261965845,5.7205163199,1.9467480908\Cl,1.5614079322,5.28407 1238,0.130788431\Al,3.6359381015,4.2954570752,0.2395778367\Br,4.835029 9471,4.7755895702,-1.6351314457\Br,3.4524393947,2.1655721087,1.0223769 69\\Version=EM64L-G09RevB.01\HF=-2352.4163342\RMSD=7.218e-09\RMSF=1.53 9e-05\Dipole=-0.033915,0.0555339,0.0366416\Quadrupole=2.4669779,-2.260 6461,-0.2063319,1.4624901,4.4905837,0.5559564\PG=C01 [X(Al2Br2Cl4)]\\@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 3 minutes 30.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 13:23:47 2012.