Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72794/Gau-22586.inp -scrdir=/home/scan-user-1/run/72794/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22587. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3908938.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- AlBr2Cl4 Optimisation GEN ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.69289 0.00004 -0.00048 Al -1.69288 0.00004 0.00048 Br 0.00012 -0.0004 1.75545 Br -0.0002 -0.00003 -1.75545 Cl 2.73842 -1.82009 -0.00016 Cl 2.73785 1.8205 0.00018 Cl -2.73835 -1.82018 -0.0002 Cl -2.73777 1.82059 0.00018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.439 estimate D2E/DX2 ! ! R2 R(1,4) 2.4385 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) 2.4385 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) 92.0774 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.2085 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.2085 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2377 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.2363 estimate D2E/DX2 ! ! A6 A(5,1,6) 120.2696 estimate D2E/DX2 ! ! A7 A(3,2,4) 92.0804 estimate D2E/DX2 ! ! A8 A(3,2,7) 110.2351 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.2342 estimate D2E/DX2 ! ! A10 A(4,2,7) 110.2066 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.2058 estimate D2E/DX2 ! ! A12 A(7,2,8) 120.275 estimate D2E/DX2 ! ! A13 A(1,3,2) 87.921 estimate D2E/DX2 ! ! A14 A(1,4,2) 87.9211 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0118 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -112.4819 estimate D2E/DX2 ! ! D3 D(6,1,3,2) 112.4568 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0118 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 112.4558 estimate D2E/DX2 ! ! D6 D(6,1,4,2) -112.432 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0118 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 112.4546 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -112.43 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0118 estimate D2E/DX2 ! ! D11 D(7,2,4,1) -112.4799 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 112.4552 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.692888 0.000038 -0.000480 2 13 0 -1.692878 0.000038 0.000478 3 35 0 0.000118 -0.000395 1.755450 4 35 0 -0.000196 -0.000030 -1.755449 5 17 0 2.738421 -1.820093 -0.000162 6 17 0 2.737847 1.820500 0.000182 7 17 0 -2.738348 -1.820175 -0.000200 8 17 0 -2.737767 1.820586 0.000181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.385766 0.000000 3 Br 2.439008 2.438475 0.000000 4 Br 2.438534 2.438945 3.510899 0.000000 5 Cl 2.099051 4.790542 3.727168 3.727423 0.000000 6 Cl 2.099053 4.790136 3.727168 3.727392 3.640593 7 Cl 4.790514 2.099091 3.727345 3.727104 5.476769 8 Cl 4.790104 2.099092 3.727325 3.727087 6.575955 6 7 8 6 Cl 0.000000 7 Cl 6.575958 0.000000 8 Cl 5.475614 3.640761 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.692888 0.000038 -0.000480 2 13 0 -1.692878 0.000038 0.000478 3 35 0 0.000118 -0.000395 1.755450 4 35 0 -0.000196 -0.000030 -1.755449 5 17 0 2.738421 -1.820093 -0.000162 6 17 0 2.737847 1.820500 0.000182 7 17 0 -2.738348 -1.820175 -0.000200 8 17 0 -2.737767 1.820586 0.000181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5320419 0.3032003 0.2990922 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 **** There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 754.8329084787 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 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 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= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40498633 A.U. after 12 cycles Convg = 0.4786D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53539-101.53539-101.53538-101.53538 -56.15692 Alpha occ. eigenvalues -- -56.15691 -9.46913 -9.46911 -9.46908 -9.46908 Alpha occ. eigenvalues -- -7.22875 -7.22874 -7.22872 -7.22872 -7.22408 Alpha occ. eigenvalues -- -7.22407 -7.22405 -7.22405 -7.22389 -7.22387 Alpha occ. eigenvalues -- -7.22386 -7.22386 -4.24688 -4.24688 -2.80097 Alpha occ. eigenvalues -- -2.80097 -2.80014 -2.80014 -2.79793 -2.79792 Alpha occ. eigenvalues -- -0.86184 -0.84001 -0.83208 -0.83202 -0.82926 Alpha occ. eigenvalues -- -0.82912 -0.49907 -0.48965 -0.43874 -0.42807 Alpha occ. eigenvalues -- -0.42051 -0.40468 -0.40356 -0.38499 -0.37527 Alpha occ. eigenvalues -- -0.37142 -0.35735 -0.35672 -0.35374 -0.34761 Alpha occ. eigenvalues -- -0.34615 -0.34008 -0.33770 -0.33394 Alpha virt. eigenvalues -- -0.06239 -0.05580 -0.02681 0.01773 0.02037 Alpha virt. eigenvalues -- 0.02880 0.03427 0.04577 0.08881 0.11758 Alpha virt. eigenvalues -- 0.13716 0.15000 0.15846 0.17898 0.18048 Alpha virt. eigenvalues -- 0.21229 0.31489 0.32975 0.33056 0.33889 Alpha virt. eigenvalues -- 0.34229 0.34447 0.34610 0.41673 0.42740 Alpha virt. eigenvalues -- 0.42942 0.43582 0.44032 0.45712 0.46462 Alpha virt. eigenvalues -- 0.48842 0.49804 0.51605 0.53598 0.55600 Alpha virt. eigenvalues -- 0.55947 0.57227 0.60062 0.60834 0.61278 Alpha virt. eigenvalues -- 0.61978 0.62062 0.62949 0.64327 0.67416 Alpha virt. eigenvalues -- 0.68707 0.68753 0.79565 0.85135 0.85204 Alpha virt. eigenvalues -- 0.85276 0.85434 0.85526 0.85635 0.85731 Alpha virt. eigenvalues -- 0.86744 0.89074 0.90133 0.91964 0.93072 Alpha virt. eigenvalues -- 0.94720 0.95164 0.99019 1.02412 1.19996 Alpha virt. eigenvalues -- 1.20950 1.27176 1.27793 19.15570 19.88541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.317691 -0.042981 0.221918 0.222140 0.414179 0.414178 2 Al -0.042981 11.317680 0.222151 0.221929 -0.004896 -0.004897 3 Br 0.221918 0.222151 6.765847 -0.052503 -0.018506 -0.018507 4 Br 0.222140 0.221929 -0.052503 6.765845 -0.018495 -0.018497 5 Cl 0.414179 -0.004896 -0.018506 -0.018495 16.835822 -0.018536 6 Cl 0.414178 -0.004897 -0.018507 -0.018497 -0.018536 16.835829 7 Cl -0.004896 0.414166 -0.018498 -0.018509 0.000052 -0.000002 8 Cl -0.004897 0.414164 -0.018500 -0.018510 -0.000002 0.000052 7 8 1 Al -0.004896 -0.004897 2 Al 0.414166 0.414164 3 Br -0.018498 -0.018500 4 Br -0.018509 -0.018510 5 Cl 0.000052 -0.000002 6 Cl -0.000002 0.000052 7 Cl 16.835867 -0.018528 8 Cl -0.018528 16.835874 Mulliken atomic charges: 1 1 Al 0.462668 2 Al 0.462683 3 Br -0.083402 4 Br -0.083401 5 Cl -0.189620 6 Cl -0.189621 7 Cl -0.189653 8 Cl -0.189653 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.462668 2 Al 0.462683 3 Br -0.083402 4 Br -0.083401 5 Cl -0.189620 6 Cl -0.189621 7 Cl -0.189653 8 Cl -0.189653 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3294.2606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.1928 YY= -114.4162 ZZ= -103.1639 XY= 0.0000 XZ= -0.0045 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6018 YY= -2.8253 ZZ= 8.4271 XY= 0.0000 XZ= -0.0045 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0180 ZZZ= 0.0000 XYY= 0.0022 XXY= -0.0027 XXZ= 0.0000 XZZ= -0.0002 YZZ= -0.0051 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2961.2676 YYYY= -1150.0923 ZZZZ= -680.5420 XXXY= 0.0000 XXXZ= 0.0160 YYYX= 0.0001 YYYZ= -0.0201 ZZZX= 0.0203 ZZZY= -0.0243 XXYY= -704.4870 XXZZ= -570.6815 YYZZ= -311.9308 XXYZ= -0.0130 YYXZ= 0.0220 ZZXY= 0.0000 N-N= 7.548329084787D+02 E-N=-7.094435711342D+03 KE= 2.329922245082D+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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.010919598 0.000001374 0.000033929 2 13 -0.010936983 0.000001410 -0.000033319 3 35 0.000018631 -0.000001935 0.010170070 4 35 -0.000006044 -0.000000140 -0.010170548 5 17 -0.000872847 0.000687617 -0.000007830 6 17 -0.000872257 -0.000688000 -0.000007575 7 17 0.000875308 0.000699897 0.000007712 8 17 0.000874594 -0.000700222 0.000007562 ------------------------------------------------------------------- Cartesian Forces: Max 0.010936983 RMS 0.004333535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006861659 RMS 0.002397285 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 0.08026 0.08033 0.09396 0.09463 Eigenvalues --- 0.09671 0.14035 0.14035 0.14035 0.14035 Eigenvalues --- 0.15867 0.16301 0.17291 0.25000 0.25332 Eigenvalues --- 0.25332 0.25335 0.25335 RFO step: Lambda=-2.30413369D-03 EMin= 2.30000091D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02551220 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60906 0.00683 0.00000 0.08276 0.08276 4.69182 R2 4.60816 0.00685 0.00000 0.08295 0.08295 4.69111 R3 3.96663 -0.00103 0.00000 -0.00403 -0.00403 3.96260 R4 3.96663 -0.00103 0.00000 -0.00403 -0.00403 3.96260 R5 4.60805 0.00686 0.00000 0.08302 0.08302 4.69107 R6 4.60894 0.00684 0.00000 0.08284 0.08284 4.69177 R7 3.96671 -0.00104 0.00000 -0.00408 -0.00408 3.96263 R8 3.96671 -0.00104 0.00000 -0.00408 -0.00408 3.96263 A1 1.60705 0.00047 0.00000 0.00145 0.00145 1.60851 A2 1.92350 -0.00034 0.00000 -0.00159 -0.00159 1.92191 A3 1.92350 -0.00034 0.00000 -0.00159 -0.00159 1.92191 A4 1.92401 -0.00036 0.00000 -0.00174 -0.00174 1.92227 A5 1.92399 -0.00036 0.00000 -0.00174 -0.00174 1.92225 A6 2.09910 0.00080 0.00000 0.00433 0.00433 2.10343 A7 1.60711 0.00047 0.00000 0.00142 0.00142 1.60853 A8 1.92397 -0.00035 0.00000 -0.00172 -0.00172 1.92224 A9 1.92395 -0.00035 0.00000 -0.00172 -0.00172 1.92223 A10 1.92347 -0.00033 0.00000 -0.00157 -0.00157 1.92189 A11 1.92345 -0.00033 0.00000 -0.00157 -0.00157 1.92188 A12 2.09920 0.00079 0.00000 0.00429 0.00429 2.10349 A13 1.53451 -0.00047 0.00000 -0.00144 -0.00144 1.53307 A14 1.53451 -0.00047 0.00000 -0.00144 -0.00144 1.53307 D1 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00013 D2 -1.96318 0.00026 0.00000 0.00166 0.00166 -1.96152 D3 1.96274 -0.00025 0.00000 -0.00151 -0.00151 1.96123 D4 0.00021 0.00000 0.00000 -0.00007 -0.00007 0.00013 D5 1.96272 -0.00024 0.00000 -0.00153 -0.00153 1.96120 D6 -1.96231 0.00024 0.00000 0.00138 0.00138 -1.96092 D7 0.00021 0.00000 0.00000 -0.00007 -0.00007 0.00013 D8 1.96270 -0.00023 0.00000 -0.00152 -0.00152 1.96118 D9 -1.96227 0.00023 0.00000 0.00137 0.00137 -1.96090 D10 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00013 D11 -1.96314 0.00025 0.00000 0.00165 0.00165 -1.96149 D12 1.96271 -0.00025 0.00000 -0.00150 -0.00151 1.96121 Item Value Threshold Converged? Maximum Force 0.006862 0.000450 NO RMS Force 0.002397 0.000300 NO Maximum Displacement 0.062009 0.001800 NO RMS Displacement 0.025504 0.001200 NO Predicted change in Energy=-1.183907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.722051 0.000044 -0.000372 2 13 0 -1.722043 0.000045 0.000371 3 35 0 0.000103 -0.000306 1.788263 4 35 0 -0.000130 0.000063 -1.788263 5 17 0 2.762488 -1.820547 -0.000215 6 17 0 2.762105 1.820856 0.000136 7 17 0 -2.762439 -1.820587 -0.000149 8 17 0 -2.762050 1.820901 0.000228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.444094 0.000000 3 Br 2.482805 2.482407 0.000000 4 Br 2.482430 2.482780 3.576525 0.000000 5 Cl 2.096917 4.839997 3.760678 3.760823 0.000000 6 Cl 2.096919 4.839725 3.760676 3.760798 3.641403 7 Cl 4.839974 2.096932 3.760781 3.760647 5.524927 8 Cl 4.839698 2.096934 3.760765 3.760632 6.616696 6 7 8 6 Cl 0.000000 7 Cl 6.616698 0.000000 8 Cl 5.524155 3.641488 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.722045 0.000025 -0.000328 2 13 0 -1.722049 0.000025 0.000327 3 35 0 0.000052 -0.000945 1.788263 4 35 0 -0.000090 0.000662 -1.788263 5 17 0 2.762482 -1.820566 -0.000775 6 17 0 2.762099 1.820837 0.000837 7 17 0 -2.762444 -1.820607 -0.000850 8 17 0 -2.762056 1.820881 0.000788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5218514 0.2988667 0.2917831 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0873764601 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 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 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Petite list 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=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40621682 A.U. after 10 cycles Convg = 0.3156D-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.003241594 0.000000398 0.000020121 2 13 -0.003247026 0.000000464 -0.000019917 3 35 0.000007426 0.000000066 0.000385227 4 35 -0.000002910 -0.000000047 -0.000385371 5 17 -0.001013911 0.000499816 -0.000004929 6 17 -0.001013592 -0.000500251 -0.000004627 7 17 0.001014393 0.000504965 0.000004731 8 17 0.001014025 -0.000505411 0.000004764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247026 RMS 0.001050240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001195188 RMS 0.000606624 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-03 DEPred=-1.18D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9873D-01 Trust test= 1.04D+00 RLast= 1.66D-01 DXMaxT set to 4.99D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07314 0.08030 0.09348 0.09424 Eigenvalues --- 0.09675 0.14045 0.14045 0.14045 0.14045 Eigenvalues --- 0.16257 0.16306 0.17286 0.24994 0.25297 Eigenvalues --- 0.25332 0.25334 0.25335 RFO step: Lambda=-7.02542884D-05 EMin= 2.30000037D-03 Quartic linear search produced a step of 0.11611. Iteration 1 RMS(Cart)= 0.00395904 RMS(Int)= 0.00001547 Iteration 2 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69182 0.00055 0.00961 0.00122 0.01083 4.70265 R2 4.69111 0.00056 0.00963 0.00135 0.01099 4.70210 R3 3.96260 -0.00094 -0.00047 -0.00379 -0.00426 3.95834 R4 3.96260 -0.00094 -0.00047 -0.00379 -0.00426 3.95834 R5 4.69107 0.00057 0.00964 0.00138 0.01102 4.70209 R6 4.69177 0.00056 0.00962 0.00124 0.01086 4.70264 R7 3.96263 -0.00094 -0.00047 -0.00381 -0.00428 3.95835 R8 3.96263 -0.00094 -0.00047 -0.00381 -0.00428 3.95835 A1 1.60851 -0.00061 0.00017 -0.00405 -0.00388 1.60462 A2 1.92191 -0.00026 -0.00018 -0.00181 -0.00201 1.91991 A3 1.92191 -0.00026 -0.00018 -0.00181 -0.00201 1.91990 A4 1.92227 -0.00027 -0.00020 -0.00191 -0.00212 1.92015 A5 1.92225 -0.00027 -0.00020 -0.00190 -0.00211 1.92014 A6 2.10343 0.00120 0.00050 0.00820 0.00870 2.11213 A7 1.60853 -0.00062 0.00017 -0.00406 -0.00390 1.60463 A8 1.92224 -0.00027 -0.00020 -0.00190 -0.00210 1.92014 A9 1.92223 -0.00027 -0.00020 -0.00189 -0.00210 1.92013 A10 1.92189 -0.00026 -0.00018 -0.00181 -0.00200 1.91990 A11 1.92188 -0.00026 -0.00018 -0.00180 -0.00199 1.91989 A12 2.10349 0.00119 0.00050 0.00818 0.00868 2.11216 A13 1.53307 0.00061 -0.00017 0.00405 0.00389 1.53697 A14 1.53307 0.00061 -0.00017 0.00405 0.00389 1.53697 D1 -0.00013 0.00000 0.00001 0.00010 0.00010 -0.00003 D2 -1.96152 0.00060 0.00019 0.00417 0.00436 -1.95716 D3 1.96123 -0.00060 -0.00018 -0.00398 -0.00415 1.95708 D4 0.00013 0.00000 -0.00001 -0.00010 -0.00010 0.00003 D5 1.96120 -0.00059 -0.00018 -0.00409 -0.00426 1.95694 D6 -1.96092 0.00059 0.00016 0.00390 0.00405 -1.95687 D7 0.00013 0.00000 -0.00001 -0.00010 -0.00010 0.00003 D8 1.96118 -0.00059 -0.00018 -0.00409 -0.00426 1.95693 D9 -1.96090 0.00058 0.00016 0.00389 0.00404 -1.95686 D10 -0.00013 0.00000 0.00001 0.00010 0.00010 -0.00003 D11 -1.96149 0.00060 0.00019 0.00417 0.00435 -1.95714 D12 1.96121 -0.00060 -0.00017 -0.00397 -0.00414 1.95707 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.014164 0.001800 NO RMS Displacement 0.003955 0.001200 NO Predicted change in Energy=-4.588944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.729546 0.000052 -0.000291 2 13 0 -1.729536 0.000053 0.000291 3 35 0 0.000091 -0.000168 1.789064 4 35 0 -0.000091 0.000198 -1.789065 5 17 0 2.760803 -1.823166 -0.000252 6 17 0 2.760699 1.823330 0.000105 7 17 0 -2.760768 -1.823182 -0.000114 8 17 0 -2.760660 1.823351 0.000261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.459082 0.000000 3 Br 2.488536 2.488237 0.000000 4 Br 2.488243 2.488529 3.578129 0.000000 5 Cl 2.094663 4.846367 3.761184 3.761255 0.000000 6 Cl 2.094665 4.846293 3.761181 3.761236 3.646496 7 Cl 4.846350 2.094666 3.761234 3.761170 5.521571 8 Cl 4.846274 2.094668 3.761221 3.761159 6.616921 6 7 8 6 Cl 0.000000 7 Cl 6.616922 0.000000 8 Cl 5.521359 3.646534 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.729538 0.000003 -0.000291 2 13 0 -1.729545 0.000003 0.000291 3 35 0 0.000082 -0.000217 1.789064 4 35 0 -0.000099 0.000149 -1.789065 5 17 0 2.760795 -1.823215 -0.000252 6 17 0 2.760690 1.823282 0.000105 7 17 0 -2.760776 -1.823232 -0.000114 8 17 0 -2.760669 1.823301 0.000261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5209130 0.2986019 0.2916719 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.7983812753 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 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 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=37524096. SCF Done: E(RB3LYP) = -2352.40628309 A.U. after 8 cycles Convg = 0.3314D-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001203011 0.000000531 0.000014291 2 13 -0.001203763 0.000000593 -0.000014229 3 35 0.000005805 -0.000000145 -0.000306450 4 35 -0.000004243 -0.000000332 0.000306412 5 17 -0.000510512 0.000081344 -0.000002967 6 17 -0.000510355 -0.000081652 -0.000002792 7 17 0.000510113 0.000082767 0.000002870 8 17 0.000509945 -0.000083106 0.000002866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203763 RMS 0.000415981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000764651 RMS 0.000317620 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= -6.63D-05 DEPred=-4.59D-05 R= 1.44D+00 SS= 1.41D+00 RLast= 3.06D-02 DXNew= 8.3875D-01 9.1831D-02 Trust test= 1.44D+00 RLast= 3.06D-02 DXMaxT set to 4.99D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05815 0.08030 0.09352 0.09411 Eigenvalues --- 0.09759 0.13078 0.13976 0.13976 0.13976 Eigenvalues --- 0.13977 0.16386 0.17326 0.24835 0.25039 Eigenvalues --- 0.25332 0.25334 0.25335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.12757775D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65238 -0.65238 Iteration 1 RMS(Cart)= 0.00431643 RMS(Int)= 0.00001791 Iteration 2 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.70265 -0.00005 0.00707 -0.00343 0.00364 4.70629 R2 4.70210 -0.00004 0.00717 -0.00331 0.00386 4.70596 R3 3.95834 -0.00032 -0.00278 -0.00004 -0.00282 3.95552 R4 3.95834 -0.00032 -0.00278 -0.00004 -0.00282 3.95552 R5 4.70209 -0.00004 0.00719 -0.00331 0.00388 4.70597 R6 4.70264 -0.00005 0.00709 -0.00343 0.00366 4.70630 R7 3.95835 -0.00032 -0.00279 -0.00004 -0.00283 3.95551 R8 3.95835 -0.00032 -0.00279 -0.00004 -0.00283 3.95551 A1 1.60462 -0.00035 -0.00253 -0.00131 -0.00385 1.60077 A2 1.91991 -0.00018 -0.00131 -0.00089 -0.00221 1.91770 A3 1.91990 -0.00018 -0.00131 -0.00089 -0.00221 1.91769 A4 1.92015 -0.00019 -0.00138 -0.00093 -0.00233 1.91782 A5 1.92014 -0.00018 -0.00138 -0.00093 -0.00232 1.91782 A6 2.11213 0.00076 0.00568 0.00359 0.00926 2.12139 A7 1.60463 -0.00035 -0.00254 -0.00131 -0.00386 1.60077 A8 1.92014 -0.00018 -0.00137 -0.00093 -0.00232 1.91782 A9 1.92013 -0.00018 -0.00137 -0.00092 -0.00231 1.91782 A10 1.91990 -0.00018 -0.00130 -0.00089 -0.00220 1.91769 A11 1.91989 -0.00018 -0.00130 -0.00088 -0.00220 1.91769 A12 2.11216 0.00076 0.00566 0.00358 0.00924 2.12140 A13 1.53697 0.00035 0.00254 0.00131 0.00386 1.54082 A14 1.53697 0.00035 0.00254 0.00131 0.00386 1.54082 D1 -0.00003 0.00000 0.00007 -0.00001 0.00006 0.00003 D2 -1.95716 0.00037 0.00284 0.00169 0.00452 -1.95263 D3 1.95708 -0.00037 -0.00270 -0.00171 -0.00440 1.95268 D4 0.00003 0.00000 -0.00007 0.00001 -0.00006 -0.00003 D5 1.95694 -0.00037 -0.00278 -0.00165 -0.00442 1.95252 D6 -1.95687 0.00037 0.00264 0.00167 0.00430 -1.95257 D7 0.00003 0.00000 -0.00007 0.00001 -0.00006 -0.00003 D8 1.95693 -0.00037 -0.00278 -0.00165 -0.00441 1.95251 D9 -1.95686 0.00037 0.00264 0.00167 0.00430 -1.95256 D10 -0.00003 0.00000 0.00007 -0.00001 0.00006 0.00003 D11 -1.95714 0.00037 0.00284 0.00169 0.00451 -1.95263 D12 1.95707 -0.00037 -0.00270 -0.00171 -0.00440 1.95267 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.009136 0.001800 NO RMS Displacement 0.004311 0.001200 NO Predicted change in Energy=-1.935333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734381 0.000057 -0.000199 2 13 0 -1.734366 0.000059 0.000199 3 35 0 0.000091 -0.000091 1.787153 4 35 0 -0.000069 0.000271 -1.787153 5 17 0 2.756373 -1.826659 -0.000288 6 17 0 2.756430 1.826743 0.000076 7 17 0 -2.756351 -1.826658 -0.000080 8 17 0 -2.756404 1.826747 0.000292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468747 0.000000 3 Br 2.490460 2.490290 0.000000 4 Br 2.490285 2.490464 3.574306 0.000000 5 Cl 2.093170 4.848055 3.758774 3.758795 0.000000 6 Cl 2.093171 4.848095 3.758772 3.758787 3.653402 7 Cl 4.848048 2.093167 3.758793 3.758775 5.512725 8 Cl 4.848087 2.093168 3.758787 3.758770 6.613478 6 7 8 6 Cl 0.000000 7 Cl 6.613478 0.000000 8 Cl 5.512835 3.653404 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734370 -0.000007 -0.000199 2 13 0 -1.734377 -0.000007 0.000199 3 35 0 0.000080 -0.000157 1.787153 4 35 0 -0.000080 0.000206 -1.787153 5 17 0 2.756363 -1.826723 -0.000288 6 17 0 2.756419 1.826678 0.000076 7 17 0 -2.756361 -1.826724 -0.000080 8 17 0 -2.756416 1.826680 0.000292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205485 0.2987236 0.2922668 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.8366907182 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 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 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=37524096. SCF Done: E(RB3LYP) = -2352.40630542 A.U. after 8 cycles Convg = 0.2080D-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000086471 0.000000454 0.000007997 2 13 0.000088170 0.000000486 -0.000008026 3 35 0.000003410 -0.000000221 -0.000233649 4 35 -0.000003954 -0.000000314 0.000233672 5 17 -0.000065633 -0.000141659 -0.000001380 6 17 -0.000065580 0.000141468 -0.000001244 7 17 0.000065054 -0.000142350 0.000001288 8 17 0.000065004 0.000142137 0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233672 RMS 0.000096225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000240724 RMS 0.000105218 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= -2.23D-05 DEPred=-1.94D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 2.27D-02 DXNew= 8.3875D-01 6.8128D-02 Trust test= 1.15D+00 RLast= 2.27D-02 DXMaxT set to 4.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05727 0.08030 0.09359 0.09401 Eigenvalues --- 0.09486 0.09844 0.13907 0.13907 0.13907 Eigenvalues --- 0.13907 0.16468 0.17369 0.24942 0.25332 Eigenvalues --- 0.25334 0.25335 0.26258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.11413278D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63256 -1.02822 0.39567 Iteration 1 RMS(Cart)= 0.00213841 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.70629 -0.00016 -0.00199 0.00016 -0.00182 4.70446 R2 4.70596 -0.00016 -0.00191 0.00023 -0.00168 4.70428 R3 3.95552 0.00009 -0.00010 0.00038 0.00028 3.95580 R4 3.95552 0.00009 -0.00010 0.00038 0.00028 3.95580 R5 4.70597 -0.00016 -0.00190 0.00022 -0.00168 4.70428 R6 4.70630 -0.00016 -0.00198 0.00016 -0.00183 4.70447 R7 3.95551 0.00009 -0.00010 0.00038 0.00028 3.95580 R8 3.95551 0.00009 -0.00010 0.00038 0.00028 3.95580 A1 1.60077 0.00000 -0.00090 0.00036 -0.00054 1.60023 A2 1.91770 -0.00008 -0.00060 -0.00022 -0.00082 1.91688 A3 1.91769 -0.00008 -0.00060 -0.00022 -0.00082 1.91688 A4 1.91782 -0.00008 -0.00063 -0.00024 -0.00087 1.91695 A5 1.91782 -0.00008 -0.00063 -0.00024 -0.00087 1.91695 A6 2.12139 0.00024 0.00242 0.00051 0.00292 2.12432 A7 1.60077 0.00000 -0.00090 0.00036 -0.00054 1.60023 A8 1.91782 -0.00008 -0.00063 -0.00024 -0.00087 1.91695 A9 1.91782 -0.00008 -0.00063 -0.00024 -0.00087 1.91695 A10 1.91769 -0.00008 -0.00060 -0.00022 -0.00082 1.91688 A11 1.91769 -0.00008 -0.00060 -0.00022 -0.00081 1.91688 A12 2.12140 0.00024 0.00241 0.00050 0.00292 2.12432 A13 1.54082 0.00000 0.00090 -0.00036 0.00054 1.54136 A14 1.54082 0.00000 0.00090 -0.00036 0.00054 1.54136 D1 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D2 -1.95263 0.00010 0.00114 0.00015 0.00128 -1.95135 D3 1.95268 -0.00010 -0.00114 -0.00017 -0.00131 1.95136 D4 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D5 1.95252 -0.00010 -0.00111 -0.00012 -0.00124 1.95128 D6 -1.95257 0.00010 0.00112 0.00015 0.00127 -1.95130 D7 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D8 1.95251 -0.00010 -0.00111 -0.00012 -0.00124 1.95128 D9 -1.95256 0.00010 0.00112 0.00014 0.00127 -1.95130 D10 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D11 -1.95263 0.00010 0.00113 0.00014 0.00128 -1.95135 D12 1.95267 -0.00010 -0.00114 -0.00017 -0.00131 1.95136 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.005247 0.001800 NO RMS Displacement 0.002139 0.001200 NO Predicted change in Energy=-1.644255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734221 0.000058 -0.000153 2 13 0 -1.734202 0.000059 0.000153 3 35 0 0.000098 -0.000111 1.786018 4 35 0 -0.000075 0.000250 -1.786018 5 17 0 2.753632 -1.828269 -0.000302 6 17 0 2.753654 1.828373 0.000065 7 17 0 -2.753613 -1.828267 -0.000067 8 17 0 -2.753630 1.828376 0.000304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468423 0.000000 3 Br 2.489495 2.489400 0.000000 4 Br 2.489397 2.489498 3.572036 0.000000 5 Cl 2.093318 4.845972 3.757000 3.757016 0.000000 6 Cl 2.093318 4.845986 3.757000 3.757014 3.656642 7 Cl 4.845969 2.093317 3.757017 3.757001 5.507245 8 Cl 4.845983 2.093317 3.757015 3.757001 6.610673 6 7 8 6 Cl 0.000000 7 Cl 6.610673 0.000000 8 Cl 5.507284 3.656642 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734210 -0.000002 -0.000153 2 13 0 -1.734213 -0.000002 0.000153 3 35 0 0.000087 -0.000172 1.786018 4 35 0 -0.000086 0.000189 -1.786018 5 17 0 2.753622 -1.828329 -0.000302 6 17 0 2.753642 1.828313 0.000065 7 17 0 -2.753623 -1.828329 -0.000067 8 17 0 -2.753642 1.828314 0.000304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5204478 0.2989582 0.2927401 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9626600344 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 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 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=37524096. SCF Done: E(RB3LYP) = -2352.40630776 A.U. after 7 cycles Convg = 0.2889D-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000060599 0.000000117 0.000004621 2 13 0.000061359 0.000000127 -0.000004636 3 35 0.000001699 -0.000000065 0.000032298 4 35 -0.000002112 -0.000000066 -0.000032287 5 17 -0.000002838 -0.000045586 -0.000000876 6 17 -0.000002836 0.000045533 -0.000000799 7 17 0.000002664 -0.000045827 0.000000820 8 17 0.000002663 0.000045768 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061359 RMS 0.000027350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000074102 RMS 0.000034446 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= -2.34D-06 DEPred=-1.64D-06 R= 1.42D+00 SS= 1.41D+00 RLast= 7.04D-03 DXNew= 8.3875D-01 2.1115D-02 Trust test= 1.42D+00 RLast= 7.04D-03 DXMaxT set to 4.99D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05712 0.07506 0.08049 0.09362 Eigenvalues --- 0.09401 0.09864 0.13894 0.13894 0.13894 Eigenvalues --- 0.13896 0.16486 0.17379 0.24991 0.25332 Eigenvalues --- 0.25334 0.25335 0.25499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.11777052D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.86704 -1.35372 0.77568 -0.28900 Iteration 1 RMS(Cart)= 0.00076853 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 (DIIS) (GDIIS) (Total) R1 4.70446 -0.00001 -0.00022 -0.00008 -0.00030 4.70416 R2 4.70428 -0.00001 -0.00016 -0.00006 -0.00022 4.70406 R3 3.95580 0.00004 0.00038 -0.00012 0.00026 3.95606 R4 3.95580 0.00004 0.00038 -0.00012 0.00026 3.95606 R5 4.70428 -0.00001 -0.00016 -0.00006 -0.00022 4.70406 R6 4.70447 -0.00001 -0.00022 -0.00008 -0.00031 4.70416 R7 3.95580 0.00004 0.00039 -0.00012 0.00027 3.95606 R8 3.95580 0.00004 0.00039 -0.00012 0.00027 3.95606 A1 1.60023 0.00007 0.00028 0.00020 0.00048 1.60071 A2 1.91688 -0.00003 -0.00021 -0.00005 -0.00027 1.91661 A3 1.91688 -0.00003 -0.00021 -0.00005 -0.00027 1.91661 A4 1.91695 -0.00003 -0.00024 -0.00007 -0.00030 1.91665 A5 1.91695 -0.00003 -0.00023 -0.00007 -0.00030 1.91665 A6 2.12432 0.00005 0.00054 0.00007 0.00061 2.12492 A7 1.60023 0.00007 0.00028 0.00020 0.00048 1.60071 A8 1.91695 -0.00003 -0.00024 -0.00007 -0.00030 1.91665 A9 1.91695 -0.00003 -0.00023 -0.00007 -0.00030 1.91665 A10 1.91688 -0.00003 -0.00021 -0.00005 -0.00027 1.91661 A11 1.91688 -0.00003 -0.00021 -0.00005 -0.00027 1.91661 A12 2.12432 0.00005 0.00054 0.00007 0.00061 2.12493 A13 1.54136 -0.00007 -0.00028 -0.00020 -0.00048 1.54088 A14 1.54136 -0.00007 -0.00028 -0.00020 -0.00048 1.54088 D1 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D2 -1.95135 0.00001 0.00017 0.00000 0.00017 -1.95118 D3 1.95136 -0.00001 -0.00019 0.00000 -0.00019 1.95117 D4 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D5 1.95128 -0.00001 -0.00015 0.00001 -0.00014 1.95114 D6 -1.95130 0.00001 0.00018 -0.00001 0.00016 -1.95114 D7 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D8 1.95128 -0.00001 -0.00015 0.00001 -0.00014 1.95114 D9 -1.95130 0.00001 0.00017 -0.00001 0.00016 -1.95114 D10 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D11 -1.95135 0.00001 0.00017 0.00000 0.00017 -1.95118 D12 1.95136 -0.00001 -0.00019 0.00000 -0.00019 1.95117 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001940 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-7.629997D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733695 0.000058 -0.000122 2 13 0 -1.733675 0.000059 0.000122 3 35 0 0.000099 -0.000124 1.786335 4 35 0 -0.000078 0.000236 -1.786335 5 17 0 2.752630 -1.828695 -0.000312 6 17 0 2.752628 1.828812 0.000057 7 17 0 -2.752610 -1.828693 -0.000058 8 17 0 -2.752604 1.828815 0.000313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467370 0.000000 3 Br 2.489334 2.489283 0.000000 4 Br 2.489283 2.489334 3.572670 0.000000 5 Cl 2.093458 4.844716 3.756622 3.756630 0.000000 6 Cl 2.093458 4.844713 3.756622 3.756630 3.657508 7 Cl 4.844715 2.093458 3.756630 3.756622 5.505240 8 Cl 4.844712 2.093458 3.756630 3.756622 6.609462 6 7 8 6 Cl 0.000000 7 Cl 6.609462 0.000000 8 Cl 5.505232 3.657509 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733685 0.000000 -0.000122 2 13 0 -1.733685 0.000000 0.000122 3 35 0 0.000088 -0.000182 1.786335 4 35 0 -0.000088 0.000178 -1.786335 5 17 0 2.752620 -1.828752 -0.000312 6 17 0 2.752616 1.828756 0.000057 7 17 0 -2.752620 -1.828753 -0.000058 8 17 0 -2.752616 1.828756 0.000313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202333 0.2990747 0.2928590 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0064353133 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 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 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=37524096. SCF Done: E(RB3LYP) = -2352.40630796 A.U. after 6 cycles Convg = 0.3478D-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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000001190 -0.000000022 0.000002454 2 13 0.000001246 -0.000000020 -0.000002453 3 35 0.000000987 0.000000004 0.000024551 4 35 -0.000001001 0.000000023 -0.000024551 5 17 -0.000006734 0.000003988 -0.000000475 6 17 -0.000006737 -0.000003981 -0.000000430 7 17 0.000006714 0.000004005 0.000000438 8 17 0.000006715 -0.000003997 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024551 RMS 0.000007821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028992 RMS 0.000011195 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.01D-07 DEPred=-7.63D-08 R= 2.63D+00 Trust test= 2.63D+00 RLast= 1.76D-03 DXMaxT set to 4.99D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.05645 0.07536 0.08139 0.09361 Eigenvalues --- 0.09403 0.09861 0.13498 0.13899 0.13899 Eigenvalues --- 0.13899 0.14013 0.16484 0.17378 0.25332 Eigenvalues --- 0.25334 0.25335 0.25977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.15859159D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.89384 -1.44004 0.82196 -0.43184 0.15609 Iteration 1 RMS(Cart)= 0.00028315 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.70416 0.00000 0.00004 -0.00001 0.00003 4.70419 R2 4.70406 0.00000 0.00007 0.00001 0.00008 4.70414 R3 3.95606 -0.00001 -0.00003 0.00000 -0.00003 3.95603 R4 3.95606 -0.00001 -0.00003 0.00000 -0.00003 3.95603 R5 4.70406 0.00000 0.00007 0.00001 0.00008 4.70414 R6 4.70416 0.00000 0.00003 -0.00001 0.00003 4.70419 R7 3.95606 -0.00001 -0.00003 0.00000 -0.00003 3.95603 R8 3.95606 -0.00001 -0.00003 0.00000 -0.00003 3.95603 A1 1.60071 0.00003 0.00027 0.00000 0.00027 1.60098 A2 1.91661 -0.00001 -0.00009 0.00000 -0.00009 1.91652 A3 1.91661 -0.00001 -0.00009 0.00000 -0.00009 1.91652 A4 1.91665 -0.00001 -0.00011 0.00000 -0.00011 1.91654 A5 1.91665 -0.00001 -0.00011 0.00000 -0.00011 1.91654 A6 2.12492 0.00001 0.00014 0.00000 0.00014 2.12507 A7 1.60071 0.00003 0.00027 0.00000 0.00027 1.60098 A8 1.91665 -0.00001 -0.00011 0.00000 -0.00011 1.91654 A9 1.91665 -0.00001 -0.00011 0.00000 -0.00011 1.91654 A10 1.91661 -0.00001 -0.00009 0.00000 -0.00009 1.91652 A11 1.91661 -0.00001 -0.00009 0.00000 -0.00009 1.91652 A12 2.12493 0.00001 0.00014 0.00000 0.00014 2.12507 A13 1.54088 -0.00003 -0.00027 0.00000 -0.00027 1.54061 A14 1.54088 -0.00003 -0.00027 0.00000 -0.00027 1.54061 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95118 0.00000 0.00002 0.00000 0.00002 -1.95115 D3 1.95117 0.00000 -0.00002 0.00000 -0.00002 1.95115 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95114 0.00000 0.00000 0.00000 0.00000 1.95114 D6 -1.95114 0.00000 0.00001 0.00000 0.00000 -1.95113 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95114 0.00000 0.00000 0.00000 0.00000 1.95113 D9 -1.95114 0.00000 0.00000 0.00000 0.00000 -1.95113 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95118 0.00000 0.00002 0.00000 0.00002 -1.95115 D12 1.95117 0.00000 -0.00002 0.00000 -0.00002 1.95115 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-1.429895D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4893 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4893 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0935 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4893 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4893 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0935 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0935 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.7139 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8135 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.8136 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8158 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.8158 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.7492 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.7139 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.8158 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8158 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.8135 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8136 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.7493 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.2861 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.2861 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0001 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.7941 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) 111.7939 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0001 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.7921 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) -111.7919 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0001 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 111.792 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.7918 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -111.7941 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.7939 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733695 0.000058 -0.000122 2 13 0 -1.733675 0.000059 0.000122 3 35 0 0.000099 -0.000124 1.786335 4 35 0 -0.000078 0.000236 -1.786335 5 17 0 2.752630 -1.828695 -0.000312 6 17 0 2.752628 1.828812 0.000057 7 17 0 -2.752610 -1.828693 -0.000058 8 17 0 -2.752604 1.828815 0.000313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467370 0.000000 3 Br 2.489334 2.489283 0.000000 4 Br 2.489283 2.489334 3.572670 0.000000 5 Cl 2.093458 4.844716 3.756622 3.756630 0.000000 6 Cl 2.093458 4.844713 3.756622 3.756630 3.657508 7 Cl 4.844715 2.093458 3.756630 3.756622 5.505240 8 Cl 4.844712 2.093458 3.756630 3.756622 6.609462 6 7 8 6 Cl 0.000000 7 Cl 6.609462 0.000000 8 Cl 5.505232 3.657509 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733685 0.000000 -0.000122 2 13 0 -1.733685 0.000000 0.000122 3 35 0 0.000088 -0.000182 1.786335 4 35 0 -0.000088 0.000178 -1.786335 5 17 0 2.752620 -1.828752 -0.000312 6 17 0 2.752616 1.828756 0.000057 7 17 0 -2.752620 -1.828753 -0.000058 8 17 0 -2.752616 1.828756 0.000313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202333 0.2990747 0.2928590 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15906 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82359 -0.49396 -0.48450 -0.43059 -0.42576 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40317 -0.38049 -0.37061 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06246 -0.03020 0.01473 0.01670 Alpha virt. eigenvalues -- 0.02757 0.02922 0.04712 0.08944 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14950 0.16251 0.17931 0.18188 Alpha virt. eigenvalues -- 0.21433 0.32020 0.32839 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41243 0.43201 Alpha virt. eigenvalues -- 0.43427 0.43575 0.45084 0.45511 0.46127 Alpha virt. eigenvalues -- 0.48468 0.50125 0.50686 0.53933 0.55139 Alpha virt. eigenvalues -- 0.55990 0.57299 0.59705 0.60594 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62568 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68128 0.68424 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85219 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86535 0.89334 0.90275 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98987 1.01985 1.20466 Alpha virt. eigenvalues -- 1.21259 1.27168 1.27696 19.05600 19.81326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303417 -0.036899 0.213336 0.213357 0.412326 0.412326 2 Al -0.036899 11.303417 0.213357 0.213336 -0.004219 -0.004219 3 Br 0.213336 0.213357 6.815897 -0.047376 -0.017813 -0.017813 4 Br 0.213357 0.213336 -0.047376 6.815897 -0.017812 -0.017812 5 Cl 0.412326 -0.004219 -0.017813 -0.017812 16.828087 -0.017308 6 Cl 0.412326 -0.004219 -0.017813 -0.017812 -0.017308 16.828087 7 Cl -0.004219 0.412326 -0.017812 -0.017813 0.000047 -0.000001 8 Cl -0.004219 0.412326 -0.017813 -0.017813 -0.000001 0.000047 7 8 1 Al -0.004219 -0.004219 2 Al 0.412326 0.412326 3 Br -0.017812 -0.017813 4 Br -0.017813 -0.017813 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828087 -0.017308 8 Cl -0.017308 16.828087 Mulliken atomic charges: 1 1 Al 0.490576 2 Al 0.490576 3 Br -0.123962 4 Br -0.123962 5 Cl -0.183307 6 Cl -0.183307 7 Cl -0.183307 8 Cl -0.183307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490576 2 Al 0.490576 3 Br -0.123962 4 Br -0.123962 5 Cl -0.183307 6 Cl -0.183307 7 Cl -0.183307 8 Cl -0.183307 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3339.0022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7073 YY= -114.1679 ZZ= -104.1869 XY= 0.0000 XZ= 0.0002 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3532 YY= -2.8139 ZZ= 7.1671 XY= 0.0000 XZ= 0.0002 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2992.0146 YYYY= -1154.9283 ZZZZ= -708.4183 XXXY= 0.0000 XXXZ= 0.0606 YYYX= 0.0000 YYYZ= -0.0205 ZZZX= 0.0515 ZZZY= -0.0247 XXYY= -710.3003 XXZZ= -580.4038 YYZZ= -317.4320 XXYZ= -0.0131 YYXZ= 0.0206 ZZXY= 0.0000 N-N= 7.500064353133D+02 E-N=-7.084687825607D+03 KE= 2.329846248618D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Feb-2013 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\AlBr2Cl4 Op timisation GEN\\0,1\Al,1.7336953843,0.0000577765,-0.0001216967\Al,-1.7 336746291,0.0000594158,0.0001216957\Br,0.0000988726,-0.0001238065,1.78 63350919\Br,-0.0000778709,0.0002364868,-1.7863350869\Cl,2.7526300381,- 1.82869543,-0.0003120631\Cl,2.7526275207,1.8288123582,0.0000567715\Cl, -2.752610205,-1.8286932531,-0.0000575633\Cl,-2.7526041108,1.8288154522 ,0.000312851\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.406308\RMSD= 3.478e-09\RMSF=7.821e-06\Dipole=-0.0000019,-0.0000008,0.\Quadrupole=-3 .2365211,-2.0920518,5.3285729,0.0000006,0.0001126,-0.0007502\PG=C01 [X (Al2Br2Cl4)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 5 minutes 39.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:36:10 2013.