Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4364. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2014 ****************************************** %chk=H:\3rd year labs inorganic\project\al2cl4br2_terminalbr_c2v.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ al2cl4br2_terminalbr_c2v ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -1.65156 Al 0. 0. 0.53091 Br -1.95171 0. 1.91059 Br 1.95171 0. 1.91059 Cl 0. -1.09114 -0.56036 Cl 0. 1.09114 -0.56036 Cl -1.82938 0. -2.94472 Cl 1.82938 0. -2.94472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.5432 estimate D2E/DX2 ! ! R2 R(1,6) 1.5432 estimate D2E/DX2 ! ! R3 R(1,7) 2.2403 estimate D2E/DX2 ! ! R4 R(1,8) 2.2403 estimate D2E/DX2 ! ! R5 R(2,3) 2.3901 estimate D2E/DX2 ! ! R6 R(2,4) 2.3901 estimate D2E/DX2 ! ! R7 R(2,5) 1.5432 estimate D2E/DX2 ! ! R8 R(2,6) 1.5432 estimate D2E/DX2 ! ! A1 A(5,1,6) 89.997 estimate D2E/DX2 ! ! A2 A(5,1,7) 114.0901 estimate D2E/DX2 ! ! A3 A(5,1,8) 114.0901 estimate D2E/DX2 ! ! A4 A(6,1,7) 114.0901 estimate D2E/DX2 ! ! A5 A(6,1,8) 114.0901 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4883 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.486 estimate D2E/DX2 ! ! A8 A(3,2,5) 114.0916 estimate D2E/DX2 ! ! A9 A(3,2,6) 114.0916 estimate D2E/DX2 ! ! A10 A(4,2,5) 114.0916 estimate D2E/DX2 ! ! A11 A(4,2,6) 114.0916 estimate D2E/DX2 ! ! A12 A(5,2,6) 89.9935 estimate D2E/DX2 ! ! A13 A(1,5,2) 90.0047 estimate D2E/DX2 ! ! A14 A(1,6,2) 90.0047 estimate D2E/DX2 ! ! D1 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,5,2) -116.5572 estimate D2E/DX2 ! ! D3 D(8,1,5,2) 116.5572 estimate D2E/DX2 ! ! D4 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,6,2) 116.5572 estimate D2E/DX2 ! ! D6 D(8,1,6,2) -116.5572 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 116.5575 estimate D2E/DX2 ! ! D8 D(4,2,5,1) -116.5575 estimate D2E/DX2 ! ! D9 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -116.5575 estimate D2E/DX2 ! ! D11 D(4,2,6,1) 116.5575 estimate D2E/DX2 ! ! D12 D(5,2,6,1) 0.0 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 0.000000 0.000000 -1.651563 2 13 0 0.000000 0.000000 0.530906 3 35 0 -1.951706 0.000000 1.910591 4 35 0 1.951706 0.000000 1.910591 5 17 0 0.000000 -1.091145 -0.560362 6 17 0 0.000000 1.091145 -0.560362 7 17 0 -1.829381 0.000000 -2.944721 8 17 0 1.829381 0.000000 -2.944721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Br 4.061785 2.390123 0.000000 4 Br 4.061785 2.390123 3.903411 0.000000 5 Cl 1.543151 1.543199 3.332471 3.332471 0.000000 6 Cl 1.543151 1.543199 3.332471 3.332471 2.182289 7 Cl 2.240288 3.927673 4.856853 6.153915 3.197248 8 Cl 2.240288 3.927673 6.153915 4.856853 3.197248 6 7 8 6 Cl 0.000000 7 Cl 3.197248 0.000000 8 Cl 3.197248 3.658762 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.651563 2 13 0 0.000000 0.000000 -0.530906 3 35 0 0.000000 1.951706 -1.910591 4 35 0 0.000000 -1.951706 -1.910591 5 17 0 1.091145 0.000000 0.560362 6 17 0 -1.091145 0.000000 0.560362 7 17 0 0.000000 1.829381 2.944721 8 17 0 0.000000 -1.829381 2.944721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5501935 0.3696731 0.2384865 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 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1003.9086177621 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4507. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.03D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (A2) (B2) (B2) Virtual (A1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) (A2) (A1) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.17199487 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.62138-101.62136-101.52319-101.52319 -56.14042 Alpha occ. eigenvalues -- -56.13566 -9.61157 -9.61151 -9.45516 -9.45515 Alpha occ. eigenvalues -- -7.36499 -7.36499 -7.36454 -7.36443 -7.35858 Alpha occ. eigenvalues -- -7.35852 -7.21482 -7.21480 -7.21032 -7.21030 Alpha occ. eigenvalues -- -7.21019 -7.21017 -4.30080 -4.29947 -2.86096 Alpha occ. eigenvalues -- -2.85769 -2.85611 -2.85300 -2.83649 -2.83552 Alpha occ. eigenvalues -- -1.19058 -1.03448 -0.82006 -0.81066 -0.77247 Alpha occ. eigenvalues -- -0.76175 -0.68113 -0.67148 -0.64745 -0.61947 Alpha occ. eigenvalues -- -0.53109 -0.47296 -0.41950 -0.38666 -0.38312 Alpha occ. eigenvalues -- -0.35159 -0.34494 -0.34075 -0.33109 -0.32173 Alpha occ. eigenvalues -- -0.32070 -0.31770 -0.30777 -0.29866 Alpha virt. eigenvalues -- -0.06355 -0.00717 -0.00469 -0.00318 0.01734 Alpha virt. eigenvalues -- 0.02580 0.04050 0.04963 0.06327 0.07358 Alpha virt. eigenvalues -- 0.10007 0.13837 0.15557 0.15811 0.17125 Alpha virt. eigenvalues -- 0.20530 0.22677 0.24423 0.24514 0.26863 Alpha virt. eigenvalues -- 0.27351 0.27389 0.37002 0.37072 0.39325 Alpha virt. eigenvalues -- 0.41058 0.41470 0.42445 0.46776 0.47148 Alpha virt. eigenvalues -- 0.48470 0.51942 0.55149 0.55570 0.56321 Alpha virt. eigenvalues -- 0.56830 0.60676 0.60760 0.60774 0.62089 Alpha virt. eigenvalues -- 0.66535 0.67873 0.68665 0.70457 0.71707 Alpha virt. eigenvalues -- 0.77114 0.80729 0.83092 0.84275 0.86870 Alpha virt. eigenvalues -- 0.86965 0.87695 0.87778 0.90685 0.93134 Alpha virt. eigenvalues -- 0.93900 0.99645 1.02935 1.03171 1.09916 Alpha virt. eigenvalues -- 1.13593 1.14517 1.24965 1.28929 1.46216 Alpha virt. eigenvalues -- 1.55837 1.66928 1.71319 19.35463 19.42774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.259951 -0.488572 -0.017680 -0.017680 0.343398 0.343398 2 Al -0.488572 12.434115 0.442040 0.442040 0.293137 0.293137 3 Br -0.017680 0.442040 6.861463 -0.023403 -0.026514 -0.026514 4 Br -0.017680 0.442040 -0.023403 6.861463 -0.026514 -0.026514 5 Cl 0.343398 0.293137 -0.026514 -0.026514 15.882116 -0.189165 6 Cl 0.343398 0.293137 -0.026514 -0.026514 -0.189165 15.882116 7 Cl 0.400097 -0.017237 -0.000191 -0.000053 -0.026783 -0.026783 8 Cl 0.400097 -0.017237 -0.000053 -0.000191 -0.026783 -0.026783 7 8 1 Al 0.400097 0.400097 2 Al -0.017237 -0.017237 3 Br -0.000191 -0.000053 4 Br -0.000053 -0.000191 5 Cl -0.026783 -0.026783 6 Cl -0.026783 -0.026783 7 Cl 16.958599 -0.021907 8 Cl -0.021907 16.958599 Mulliken charges: 1 1 Al -0.223009 2 Al -0.381423 3 Br -0.209148 4 Br -0.209148 5 Cl 0.777108 6 Cl 0.777108 7 Cl -0.265744 8 Cl -0.265744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.223009 2 Al -0.381423 3 Br -0.209148 4 Br -0.209148 5 Cl 0.777108 6 Cl 0.777108 7 Cl -0.265744 8 Cl -0.265744 Electronic spatial extent (au): = 2407.4240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1307 Tot= 0.1307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.2844 YY= -117.7268 ZZ= -127.1584 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.1054 YY= -4.3369 ZZ= -13.7685 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -162.5024 XYY= 0.0000 XXY= 0.0000 XXZ= -36.8199 XZZ= 0.0000 YZZ= 0.0000 YYZ= -49.4004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.9922 YYYY= -1397.3958 ZZZZ= -2625.6088 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -280.3629 XXZZ= -451.2981 YYZZ= -692.4323 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.003908617762D+03 E-N=-7.592204783395D+03 KE= 2.337834814635D+03 Symmetry A1 KE= 1.235322633584D+03 Symmetry A2 KE= 9.327612210306D+01 Symmetry B1 KE= 5.055002708980D+02 Symmetry B2 KE= 5.037357880508D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4507. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -1.029163956 2 13 0.000000000 0.000000000 1.017569893 3 35 0.011731965 0.000000000 -0.009631123 4 35 -0.011731965 0.000000000 -0.009631123 5 17 0.000000000 -1.130417536 -0.001412602 6 17 0.000000000 1.130417536 -0.001412602 7 17 0.021482364 0.000000000 0.016840757 8 17 -0.021482364 0.000000000 0.016840757 ------------------------------------------------------------------- Cartesian Forces: Max 1.130417536 RMS 0.440277826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752868905 RMS 0.259003684 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 --- 0.08880 0.08880 0.10119 0.15435 0.17075 Eigenvalues --- 0.17075 0.18385 0.18385 0.18386 0.18386 Eigenvalues --- 0.19049 0.19421 0.19938 0.25000 2.21066 Eigenvalues --- 2.34822 2.84176 2.84176 RFO step: Lambda=-6.65362045D-01 EMin= 8.87972016D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04058016 RMS(Int)= 0.00078181 Iteration 2 RMS(Cart)= 0.00111457 RMS(Int)= 0.00005122 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005122 ClnCor: largest displacement from symmetrization is 2.08D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91613 0.75136 0.00000 0.14175 0.14175 3.05789 R2 2.91613 0.75136 0.00000 0.14175 0.14175 3.05789 R3 4.23353 -0.02726 0.00000 -0.02158 -0.02158 4.21195 R4 4.23353 -0.02726 0.00000 -0.02158 -0.02158 4.21195 R5 4.51668 -0.01514 0.00000 -0.01329 -0.01329 4.50339 R6 4.51668 -0.01514 0.00000 -0.01329 -0.01329 4.50339 R7 2.91622 0.75287 0.00000 0.14213 0.14213 3.05835 R8 2.91622 0.75287 0.00000 0.14213 0.14213 3.05835 A1 1.57074 0.05898 0.00000 0.04281 0.04283 1.61357 A2 1.99125 -0.01454 0.00000 -0.01023 -0.01025 1.98099 A3 1.99125 -0.01454 0.00000 -0.01023 -0.01025 1.98099 A4 1.99125 -0.01454 0.00000 -0.01023 -0.01025 1.98099 A5 1.99125 -0.01454 0.00000 -0.01023 -0.01025 1.98099 A6 1.91093 0.00427 0.00000 0.00210 0.00195 1.91288 A7 1.91089 0.00387 0.00000 0.00181 0.00166 1.91255 A8 1.99127 -0.01418 0.00000 -0.01008 -0.01011 1.98117 A9 1.99127 -0.01418 0.00000 -0.01008 -0.01011 1.98117 A10 1.99127 -0.01418 0.00000 -0.01008 -0.01011 1.98117 A11 1.99127 -0.01418 0.00000 -0.01008 -0.01011 1.98117 A12 1.57068 0.05796 0.00000 0.04255 0.04257 1.61325 A13 1.57088 -0.05847 0.00000 -0.04268 -0.04270 1.52818 A14 1.57088 -0.05847 0.00000 -0.04268 -0.04270 1.52818 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03431 -0.00998 0.00000 -0.00767 -0.00760 -2.04191 D3 2.03431 0.00998 0.00000 0.00767 0.00760 2.04191 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.03431 0.00998 0.00000 0.00767 0.00760 2.04191 D6 -2.03431 -0.00998 0.00000 -0.00767 -0.00760 -2.04191 D7 2.03431 0.00995 0.00000 0.00774 0.00767 2.04198 D8 -2.03431 -0.00995 0.00000 -0.00774 -0.00767 -2.04198 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.03431 -0.00995 0.00000 -0.00774 -0.00767 -2.04198 D11 2.03431 0.00995 0.00000 0.00774 0.00767 2.04198 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.752869 0.000450 NO RMS Force 0.259004 0.000300 NO Maximum Displacement 0.146035 0.001800 NO RMS Displacement 0.040439 0.001200 NO Predicted change in Energy=-3.247437D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.680626 2 13 0 0.000000 0.000000 0.558698 3 35 0 -1.947107 0.000000 1.932707 4 35 0 1.947107 0.000000 1.932707 5 17 0 0.000000 -1.168423 -0.561143 6 17 0 0.000000 1.168423 -0.561143 7 17 0 -1.821305 0.000000 -2.965420 8 17 0 1.821305 0.000000 -2.965420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239324 0.000000 3 Br 4.104558 2.383092 0.000000 4 Br 4.104558 2.383092 3.894213 0.000000 5 Cl 1.618164 1.618412 3.372792 3.372792 0.000000 6 Cl 1.618164 1.618412 3.372792 3.372792 2.336846 7 Cl 2.228868 3.966934 4.899743 6.180015 3.234643 8 Cl 2.228868 3.966934 6.180015 4.899743 3.234643 6 7 8 6 Cl 0.000000 7 Cl 3.234643 0.000000 8 Cl 3.234643 3.642611 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.685512 2 13 0 0.000000 0.000000 -0.553812 3 35 0 0.000000 1.947107 -1.927821 4 35 0 0.000000 -1.947107 -1.927821 5 17 0 1.168423 0.000000 0.566029 6 17 0 -1.168423 0.000000 0.566029 7 17 0 0.000000 1.821305 2.970306 8 17 0 0.000000 -1.821305 2.970306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5458434 0.3598360 0.2362270 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.7527268123 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4485. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.24D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_terminalbr_c2v.chk" 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.54916217 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0067 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4485. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.762654063 2 13 0.000000000 0.000000000 0.751250323 3 35 0.010819836 0.000000000 -0.009223008 4 35 -0.010819836 0.000000000 -0.009223008 5 17 0.000000000 -0.824438125 -0.000999034 6 17 0.000000000 0.824438125 -0.000999034 7 17 0.019840142 0.000000000 0.015923912 8 17 -0.019840142 0.000000000 0.015923912 ------------------------------------------------------------------- Cartesian Forces: Max 0.824438125 RMS 0.323207581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.551311158 RMS 0.189327370 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0235D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05888676 RMS(Int)= 0.02798779 Iteration 2 RMS(Cart)= 0.02588032 RMS(Int)= 0.00030610 Iteration 3 RMS(Cart)= 0.00007758 RMS(Int)= 0.00030222 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030222 ClnCor: largest displacement from symmetrization is 5.69D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05789 0.55026 0.28351 0.00000 0.28350 3.34139 R2 3.05789 0.55026 0.28351 0.00000 0.28350 3.34139 R3 4.21195 -0.02539 -0.04316 0.00000 -0.04316 4.16879 R4 4.21195 -0.02539 -0.04316 0.00000 -0.04316 4.16879 R5 4.50339 -0.01416 -0.02657 0.00000 -0.02657 4.47682 R6 4.50339 -0.01416 -0.02657 0.00000 -0.02657 4.47682 R7 3.05835 0.55131 0.28426 0.00000 0.28427 3.34262 R8 3.05835 0.55131 0.28426 0.00000 0.28427 3.34262 A1 1.61357 0.02770 0.08565 0.00000 0.08574 1.69931 A2 1.98099 -0.00746 -0.02051 0.00000 -0.02064 1.96035 A3 1.98099 -0.00746 -0.02051 0.00000 -0.02064 1.96035 A4 1.98099 -0.00746 -0.02051 0.00000 -0.02064 1.96035 A5 1.98099 -0.00746 -0.02051 0.00000 -0.02064 1.96035 A6 1.91288 0.00383 0.00389 0.00000 0.00300 1.91588 A7 1.91255 0.00344 0.00332 0.00000 0.00244 1.91500 A8 1.98117 -0.00719 -0.02022 0.00000 -0.02036 1.96080 A9 1.98117 -0.00719 -0.02022 0.00000 -0.02036 1.96080 A10 1.98117 -0.00719 -0.02022 0.00000 -0.02036 1.96080 A11 1.98117 -0.00719 -0.02022 0.00000 -0.02036 1.96080 A12 1.61325 0.02703 0.08514 0.00000 0.08522 1.69847 A13 1.52818 -0.02736 -0.08540 0.00000 -0.08548 1.44270 A14 1.52818 -0.02736 -0.08540 0.00000 -0.08548 1.44270 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.04191 -0.00372 -0.01520 0.00000 -0.01478 -2.05669 D3 2.04191 0.00372 0.01520 0.00000 0.01478 2.05669 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.04191 0.00372 0.01520 0.00000 0.01478 2.05669 D6 -2.04191 -0.00372 -0.01520 0.00000 -0.01478 -2.05669 D7 2.04198 0.00376 0.01534 0.00000 0.01494 2.05692 D8 -2.04198 -0.00376 -0.01534 0.00000 -0.01494 -2.05692 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.04198 -0.00376 -0.01534 0.00000 -0.01494 -2.05692 D11 2.04198 0.00376 0.01534 0.00000 0.01494 2.05692 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.551311 0.000450 NO RMS Force 0.189327 0.000300 NO Maximum Displacement 0.301560 0.001800 NO RMS Displacement 0.080230 0.001200 NO Predicted change in Energy=-3.980502D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.730160 2 13 0 0.000000 0.000000 0.605690 3 35 0 -1.937285 0.000000 1.969225 4 35 0 1.937285 0.000000 1.969225 5 17 0 0.000000 -1.328002 -0.562729 6 17 0 0.000000 1.328002 -0.562729 7 17 0 -1.804547 0.000000 -2.999082 8 17 0 1.804547 0.000000 -2.999082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335850 0.000000 3 Br 4.175946 2.369029 0.000000 4 Br 4.175946 2.369029 3.874570 0.000000 5 Cl 1.768187 1.768839 3.453614 3.453614 0.000000 6 Cl 1.768187 1.768839 3.453614 3.453614 2.656004 7 Cl 2.206026 4.031225 4.970080 6.219757 3.309954 8 Cl 2.206026 4.031225 6.219757 4.970080 3.309954 6 7 8 6 Cl 0.000000 7 Cl 3.309954 0.000000 8 Cl 3.309954 3.609094 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.743124 2 13 0 0.000000 0.000000 -0.592726 3 35 0 0.000000 1.937285 -1.956261 4 35 0 0.000000 -1.937285 -1.956261 5 17 0 1.328002 0.000000 0.575693 6 17 0 -1.328002 0.000000 0.575693 7 17 0 0.000000 1.804547 3.012046 8 17 0 0.000000 -1.804547 3.012046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5356665 0.3427514 0.2327592 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 940.5477232139 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4425. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.60D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_terminalbr_c2v.chk" 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.01535288 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0080 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4425. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.422057463 2 13 0.000000000 0.000000000 0.411932251 3 35 0.009057261 0.000000000 -0.008885216 4 35 -0.009057261 0.000000000 -0.008885216 5 17 0.000000000 -0.419359329 -0.000546573 6 17 0.000000000 0.419359329 -0.000546573 7 17 0.016390847 0.000000000 0.014494395 8 17 -0.016390847 0.000000000 0.014494395 ------------------------------------------------------------------- Cartesian Forces: Max 0.422057463 RMS 0.170883151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287705523 RMS 0.098907285 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68150. Iteration 1 RMS(Cart)= 0.08270802 RMS(Int)= 0.09278933 Iteration 2 RMS(Cart)= 0.06191408 RMS(Int)= 0.02413106 Iteration 3 RMS(Cart)= 0.02228408 RMS(Int)= 0.00087964 Iteration 4 RMS(Cart)= 0.00000606 RMS(Int)= 0.00087963 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087963 ClnCor: largest displacement from symmetrization is 2.06D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34139 0.28714 0.47671 0.00000 0.47671 3.81810 R2 3.34139 0.28714 0.47671 0.00000 0.47671 3.81810 R3 4.16879 -0.02175 -0.07258 0.00000 -0.07258 4.09621 R4 4.16879 -0.02175 -0.07258 0.00000 -0.07258 4.09621 R5 4.47682 -0.01252 -0.04468 0.00000 -0.04468 4.43213 R6 4.47682 -0.01252 -0.04468 0.00000 -0.04468 4.43213 R7 3.34262 0.28771 0.47800 0.00000 0.47800 3.82062 R8 3.34262 0.28771 0.47800 0.00000 0.47800 3.82062 A1 1.69931 -0.01301 0.14417 0.00000 0.14434 1.84366 A2 1.96035 0.00172 -0.03471 0.00000 -0.03515 1.92520 A3 1.96035 0.00172 -0.03471 0.00000 -0.03515 1.92520 A4 1.96035 0.00172 -0.03471 0.00000 -0.03515 1.92520 A5 1.96035 0.00172 -0.03471 0.00000 -0.03515 1.92520 A6 1.91588 0.00451 0.00505 0.00000 0.00243 1.91831 A7 1.91500 0.00406 0.00411 0.00000 0.00152 1.91652 A8 1.96080 0.00192 -0.03424 0.00000 -0.03470 1.92610 A9 1.96080 0.00192 -0.03424 0.00000 -0.03470 1.92610 A10 1.96080 0.00192 -0.03424 0.00000 -0.03470 1.92610 A11 1.96080 0.00192 -0.03424 0.00000 -0.03470 1.92610 A12 1.69847 -0.01331 0.14330 0.00000 0.14344 1.84192 A13 1.44270 0.01316 -0.14373 0.00000 -0.14389 1.29881 A14 1.44270 0.01316 -0.14373 0.00000 -0.14389 1.29881 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.05669 0.00434 -0.02486 0.00000 -0.02367 -2.08036 D3 2.05669 -0.00434 0.02486 0.00000 0.02367 2.08036 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.05669 -0.00434 0.02486 0.00000 0.02367 2.08036 D6 -2.05669 0.00434 -0.02486 0.00000 -0.02367 -2.08036 D7 2.05692 -0.00420 0.02512 0.00000 0.02396 2.08089 D8 -2.05692 0.00420 -0.02512 0.00000 -0.02396 -2.08089 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.05692 0.00420 -0.02512 0.00000 -0.02396 -2.08089 D11 2.05692 -0.00420 0.02512 0.00000 0.02396 2.08089 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.287706 0.000450 NO RMS Force 0.098907 0.000300 NO Maximum Displacement 0.532347 0.001800 NO RMS Displacement 0.134370 0.001200 NO Predicted change in Energy=-9.781347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.786570 2 13 0 0.000000 0.000000 0.657816 3 35 0 -1.918974 0.000000 2.006282 4 35 0 1.918974 0.000000 2.006282 5 17 0 0.000000 -1.609708 -0.565481 6 17 0 0.000000 1.609708 -0.565481 7 17 0 -1.774643 0.000000 -3.031244 8 17 0 1.774643 0.000000 -3.031244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444386 0.000000 3 Br 4.250669 2.345383 0.000000 4 Br 4.250669 2.345383 3.837948 0.000000 5 Cl 2.020450 2.021785 3.589928 3.589928 0.000000 6 Cl 2.020450 2.021785 3.589928 3.589928 3.219415 7 Cl 2.167619 4.093717 5.039593 6.246557 3.438096 8 Cl 2.167619 4.093717 6.246557 5.039593 3.438096 6 7 8 6 Cl 0.000000 7 Cl 3.438096 0.000000 8 Cl 3.438096 3.549285 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.807773 2 13 0 0.000000 0.000000 -0.636613 3 35 0 0.000000 1.918974 -1.985079 4 35 0 0.000000 -1.918974 -1.985079 5 17 0 1.609708 0.000000 0.586684 6 17 0 -1.609708 0.000000 0.586684 7 17 0 0.000000 1.774643 3.052447 8 17 0 0.000000 -1.774643 3.052447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5142728 0.3206922 0.2301186 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 887.3928357597 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4384. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.10D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_terminalbr_c2v.chk" 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.31737416 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0092 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4384. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.168879869 2 13 0.000000000 0.000000000 0.162473027 3 35 0.006014068 0.000000000 -0.009096255 4 35 -0.006014068 0.000000000 -0.009096255 5 17 0.000000000 -0.096014961 -0.000324820 6 17 0.000000000 0.096014961 -0.000324820 7 17 0.009850547 0.000000000 0.012624495 8 17 -0.009850547 0.000000000 0.012624495 ------------------------------------------------------------------- Cartesian Forces: Max 0.168879869 RMS 0.055567712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081966285 RMS 0.033278848 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09453956 RMS(Int)= 0.09278446 Iteration 2 RMS(Cart)= 0.05905015 RMS(Int)= 0.02413617 Iteration 3 RMS(Cart)= 0.02139237 RMS(Int)= 0.00106248 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00106248 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106248 ClnCor: largest displacement from symmetrization is 2.78D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81810 0.08156 0.47662 0.00000 0.47662 4.29472 R2 3.81810 0.08156 0.47662 0.00000 0.47662 4.29472 R3 4.09621 -0.01531 -0.07257 0.00000 -0.07257 4.02364 R4 4.09621 -0.01531 -0.07257 0.00000 -0.07257 4.02364 R5 4.43213 -0.01015 -0.04468 0.00000 -0.04468 4.38746 R6 4.43213 -0.01015 -0.04468 0.00000 -0.04468 4.38746 R7 3.82062 0.08197 0.47791 0.00000 0.47790 4.29852 R8 3.82062 0.08197 0.47791 0.00000 0.47790 4.29852 A1 1.84366 -0.04593 0.14432 0.00000 0.14443 1.98809 A2 1.92520 0.00900 -0.03514 0.00000 -0.03575 1.88945 A3 1.92520 0.00900 -0.03514 0.00000 -0.03575 1.88945 A4 1.92520 0.00900 -0.03514 0.00000 -0.03575 1.88945 A5 1.92520 0.00900 -0.03514 0.00000 -0.03575 1.88945 A6 1.91831 0.00836 0.00243 0.00000 -0.00074 1.91757 A7 1.91652 0.00763 0.00152 0.00000 -0.00162 1.91490 A8 1.92610 0.00924 -0.03470 0.00000 -0.03533 1.89077 A9 1.92610 0.00924 -0.03470 0.00000 -0.03533 1.89077 A10 1.92610 0.00924 -0.03470 0.00000 -0.03533 1.89077 A11 1.92610 0.00924 -0.03470 0.00000 -0.03533 1.89077 A12 1.84192 -0.04609 0.14342 0.00000 0.14345 1.98537 A13 1.29881 0.04601 -0.14387 0.00000 -0.14394 1.15486 A14 1.29881 0.04601 -0.14387 0.00000 -0.14394 1.15486 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.08036 0.01120 -0.02366 0.00000 -0.02227 -2.10262 D3 2.08036 -0.01120 0.02366 0.00000 0.02227 2.10262 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.08036 -0.01120 0.02366 0.00000 0.02227 2.10262 D6 -2.08036 0.01120 -0.02366 0.00000 -0.02227 -2.10262 D7 2.08089 -0.01092 0.02396 0.00000 0.02259 2.10348 D8 -2.08089 0.01092 -0.02396 0.00000 -0.02259 -2.10348 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.08089 0.01092 -0.02396 0.00000 -0.02259 -2.10348 D11 2.08089 -0.01092 0.02396 0.00000 0.02259 2.10348 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.081966 0.000450 NO RMS Force 0.033279 0.000300 NO Maximum Displacement 0.558087 0.001800 NO RMS Displacement 0.136768 0.001200 NO Predicted change in Energy=-7.981974D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.807670 2 13 0 0.000000 0.000000 0.674610 3 35 0 -1.898548 0.000000 2.011024 4 35 0 1.898548 0.000000 2.011024 5 17 0 0.000000 -1.905034 -0.568372 6 17 0 0.000000 1.905034 -0.568372 7 17 0 -1.742750 0.000000 -3.030942 8 17 0 1.742750 0.000000 -3.030942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.482280 0.000000 3 Br 4.264611 2.321742 0.000000 4 Br 4.264611 2.321742 3.797096 0.000000 5 Cl 2.272667 2.274678 3.726516 3.726516 0.000000 6 Cl 2.272667 2.274678 3.726516 3.726516 3.810069 7 Cl 2.129218 4.094910 5.044372 6.219362 3.567994 8 Cl 2.129218 4.094910 6.219362 5.044372 3.567994 6 7 8 6 Cl 0.000000 7 Cl 3.567994 0.000000 8 Cl 3.567994 3.485500 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.830019 2 13 0 0.000000 0.000000 -0.652261 3 35 0 0.000000 1.898548 -1.988675 4 35 0 0.000000 -1.898548 -1.988675 5 17 0 1.905034 0.000000 0.590721 6 17 0 -1.905034 0.000000 0.590721 7 17 0 0.000000 1.742750 3.053291 8 17 0 0.000000 -1.742750 3.053291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4882192 0.3055193 0.2316465 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 847.9105953643 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4310. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.44D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_terminalbr_c2v.chk" 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 (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35760687 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4310. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.086886140 2 13 0.000000000 0.000000000 0.085439865 3 35 0.002495278 0.000000000 -0.009395152 4 35 -0.002495278 0.000000000 -0.009395152 5 17 0.000000000 0.020630890 -0.000298000 6 17 0.000000000 -0.020630890 -0.000298000 7 17 0.001966220 0.000000000 0.010416290 8 17 -0.001966220 0.000000000 0.010416290 ------------------------------------------------------------------- Cartesian Forces: Max 0.086886140 RMS 0.025911980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061357159 RMS 0.023593160 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08880 0.08882 0.10119 0.13153 0.14446 Eigenvalues --- 0.16585 0.17075 0.17263 0.18529 0.18829 Eigenvalues --- 0.21427 0.21427 0.21441 0.21441 0.27581 Eigenvalues --- 2.17980 2.72782 2.84177 RFO step: Lambda=-6.12904918D-02 EMin= 8.87972016D-02 Quartic linear search produced a step of -0.23338. Iteration 1 RMS(Cart)= 0.12869060 RMS(Int)= 0.01022147 Iteration 2 RMS(Cart)= 0.01285434 RMS(Int)= 0.00178300 Iteration 3 RMS(Cart)= 0.00009760 RMS(Int)= 0.00178177 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00178177 ClnCor: largest displacement from symmetrization is 3.15D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29472 0.00921 -0.11123 0.05122 -0.05997 4.23475 R2 4.29472 0.00921 -0.11123 0.05122 -0.05997 4.23475 R3 4.02364 -0.00759 0.01694 -0.04126 -0.02432 3.99931 R4 4.02364 -0.00759 0.01694 -0.04126 -0.02432 3.99931 R5 4.38746 -0.00745 0.01043 -0.05234 -0.04191 4.34554 R6 4.38746 -0.00745 0.01043 -0.05234 -0.04191 4.34554 R7 4.29852 0.00972 -0.11153 0.05154 -0.06003 4.23849 R8 4.29852 0.00972 -0.11153 0.05154 -0.06003 4.23849 A1 1.98809 -0.06118 -0.03371 -0.18743 -0.22245 1.76564 A2 1.88945 0.01234 0.00834 0.03211 0.03732 1.92677 A3 1.88945 0.01234 0.00834 0.03211 0.03732 1.92677 A4 1.88945 0.01234 0.00834 0.03211 0.03732 1.92677 A5 1.88945 0.01234 0.00834 0.03211 0.03732 1.92677 A6 1.91757 0.01351 0.00017 0.06560 0.06206 1.97963 A7 1.91490 0.01237 0.00038 0.06140 0.05810 1.97299 A8 1.89077 0.01267 0.00825 0.03305 0.03837 1.92914 A9 1.89077 0.01267 0.00825 0.03305 0.03837 1.92914 A10 1.89077 0.01267 0.00825 0.03305 0.03837 1.92914 A11 1.89077 0.01267 0.00825 0.03305 0.03837 1.92914 A12 1.98537 -0.06136 -0.03348 -0.18706 -0.22188 1.76349 A13 1.15486 0.06127 0.03359 0.18725 0.22216 1.37703 A14 1.15486 0.06127 0.03359 0.18725 0.22216 1.37703 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.10262 0.01498 0.00520 0.05713 0.06242 -2.04021 D3 2.10262 -0.01498 -0.00520 -0.05713 -0.06242 2.04021 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.10262 -0.01498 -0.00520 -0.05713 -0.06242 2.04021 D6 -2.10262 0.01498 0.00520 0.05713 0.06242 -2.04021 D7 2.10348 -0.01451 -0.00527 -0.05523 -0.06071 2.04277 D8 -2.10348 0.01451 0.00527 0.05523 0.06071 -2.04277 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.10348 0.01451 0.00527 0.05523 0.06071 -2.04277 D11 2.10348 -0.01451 -0.00527 -0.05523 -0.06071 2.04277 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.061357 0.000450 NO RMS Force 0.023593 0.000300 NO Maximum Displacement 0.349290 0.001800 NO RMS Displacement 0.139786 0.001200 NO Predicted change in Energy=-3.755479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.989542 2 13 0 0.000000 0.000000 0.859446 3 35 0 -1.918062 0.000000 2.127921 4 35 0 1.918062 0.000000 2.127921 5 17 0 0.000000 -1.731192 -0.566606 6 17 0 0.000000 1.731192 -0.566606 7 17 0 -1.769105 0.000000 -3.151088 8 17 0 1.769105 0.000000 -3.151088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.848988 0.000000 3 Br 4.542297 2.299563 0.000000 4 Br 4.542297 2.299563 3.836125 0.000000 5 Cl 2.240932 2.242911 3.733157 3.733157 0.000000 6 Cl 2.240932 2.242911 3.733157 3.733157 3.462384 7 Cl 2.116346 4.383391 5.281110 6.439188 3.578590 8 Cl 2.116346 4.383391 6.439188 5.281110 3.578590 6 7 8 6 Cl 0.000000 7 Cl 3.578590 0.000000 8 Cl 3.578590 3.538210 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.037479 2 13 0 0.000000 0.000000 -0.811510 3 35 0 0.000000 1.918062 -2.079984 4 35 0 0.000000 -1.918062 -2.079984 5 17 0 1.731192 0.000000 0.614542 6 17 0 -1.731192 0.000000 0.614542 7 17 0 0.000000 1.769105 3.199025 8 17 0 0.000000 -1.769105 3.199025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5007884 0.2868107 0.2148701 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 842.9847116772 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4274. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.17D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_terminalbr_c2v.chk" 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 (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40160916 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4274. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.044382895 2 13 0.000000000 0.000000000 0.042288142 3 35 0.000641630 0.000000000 -0.005284352 4 35 -0.000641630 0.000000000 -0.005284352 5 17 0.000000000 0.003071941 -0.000351098 6 17 0.000000000 -0.003071941 -0.000351098 7 17 0.001720352 0.000000000 0.006682826 8 17 -0.001720352 0.000000000 0.006682826 ------------------------------------------------------------------- Cartesian Forces: Max 0.044382895 RMS 0.012795117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023916167 RMS 0.009885805 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.40D-02 DEPred=-3.76D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5459D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08880 0.08911 0.10119 0.12630 0.14479 Eigenvalues --- 0.16370 0.17075 0.17772 0.18366 0.19497 Eigenvalues --- 0.19793 0.19793 0.19799 0.19799 0.25478 Eigenvalues --- 2.37849 2.65995 2.84176 RFO step: Lambda=-2.73075653D-03 EMin= 8.87972016D-02 Quartic linear search produced a step of 1.04281. Iteration 1 RMS(Cart)= 0.11345110 RMS(Int)= 0.01293101 Iteration 2 RMS(Cart)= 0.01702565 RMS(Int)= 0.00476635 Iteration 3 RMS(Cart)= 0.00014461 RMS(Int)= 0.00476474 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00476474 ClnCor: largest displacement from symmetrization is 2.46D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23475 0.00854 -0.06254 0.03108 -0.03139 4.20335 R2 4.23475 0.00854 -0.06254 0.03108 -0.03139 4.20335 R3 3.99931 -0.00511 -0.02537 -0.02572 -0.05108 3.94823 R4 3.99931 -0.00511 -0.02537 -0.02572 -0.05108 3.94823 R5 4.34554 -0.00345 -0.04371 -0.02301 -0.06672 4.27883 R6 4.34554 -0.00345 -0.04371 -0.02301 -0.06672 4.27883 R7 4.23849 0.00901 -0.06260 0.03136 -0.03131 4.20718 R8 4.23849 0.00901 -0.06260 0.03136 -0.03131 4.20718 A1 1.76564 -0.02370 -0.23197 0.00567 -0.22991 1.53573 A2 1.92677 0.00296 0.03892 -0.01508 0.01534 1.94211 A3 1.92677 0.00296 0.03892 -0.01508 0.01534 1.94211 A4 1.92677 0.00296 0.03892 -0.01508 0.01534 1.94211 A5 1.92677 0.00296 0.03892 -0.01508 0.01534 1.94211 A6 1.97963 0.00847 0.06472 0.04873 0.10466 2.08429 A7 1.97299 0.00800 0.06058 0.04841 0.10025 2.07324 A8 1.92914 0.00317 0.04001 -0.01496 0.01699 1.94612 A9 1.92914 0.00317 0.04001 -0.01496 0.01699 1.94612 A10 1.92914 0.00317 0.04001 -0.01496 0.01699 1.94612 A11 1.92914 0.00317 0.04001 -0.01496 0.01699 1.94612 A12 1.76349 -0.02392 -0.23138 0.00552 -0.22952 1.53397 A13 1.37703 0.02381 0.23167 -0.00560 0.22972 1.60675 A14 1.37703 0.02381 0.23167 -0.00560 0.22972 1.60675 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.04021 0.00765 0.06509 0.02048 0.08398 -1.95622 D3 2.04021 -0.00765 -0.06509 -0.02048 -0.08398 1.95622 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.04021 -0.00765 -0.06509 -0.02048 -0.08398 1.95622 D6 -2.04021 0.00765 0.06509 0.02048 0.08398 -1.95622 D7 2.04277 -0.00751 -0.06331 -0.02038 -0.08244 1.96033 D8 -2.04277 0.00751 0.06331 0.02038 0.08244 -1.96033 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.04277 0.00751 0.06331 0.02038 0.08244 -1.96033 D11 2.04277 -0.00751 -0.06331 -0.02038 -0.08244 1.96033 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.023916 0.000450 NO RMS Force 0.009886 0.000300 NO Maximum Displacement 0.351833 0.001800 NO RMS Displacement 0.126976 0.001200 NO Predicted change in Energy=-5.614991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -2.164683 2 13 0 0.000000 0.000000 1.038466 3 35 0 -1.948823 0.000000 2.191269 4 35 0 1.948823 0.000000 2.191269 5 17 0 0.000000 -1.545010 -0.564514 6 17 0 0.000000 1.545010 -0.564514 7 17 0 -1.804097 0.000000 -3.218468 8 17 0 1.804097 0.000000 -3.218468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.203149 0.000000 3 Br 4.772025 2.264258 0.000000 4 Br 4.772025 2.264258 3.897645 0.000000 5 Cl 2.224319 2.226343 3.712049 3.712049 0.000000 6 Cl 2.224319 2.226343 3.712049 3.712049 3.090020 7 Cl 2.089313 4.623446 5.411672 6.584046 3.561642 8 Cl 2.089313 4.623446 6.584046 5.411672 3.561642 6 7 8 6 Cl 0.000000 7 Cl 3.561642 0.000000 8 Cl 3.561642 3.608195 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.226430 2 13 0 0.000000 0.000000 -0.976719 3 35 0 0.000000 1.948823 -2.129521 4 35 0 0.000000 -1.948823 -2.129521 5 17 0 1.545010 0.000000 0.626262 6 17 0 -1.545010 0.000000 0.626262 7 17 0 0.000000 1.804097 3.280215 8 17 0 0.000000 -1.804097 3.280215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5084165 0.2777229 0.2037935 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 843.9304687676 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= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4263. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.70D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_terminalbr_c2v.chk" 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 (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41174443 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0095 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4263. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.014459805 2 13 0.000000000 0.000000000 0.012913678 3 35 -0.004141633 0.000000000 0.001414720 4 35 0.004141633 0.000000000 0.001414720 5 17 0.000000000 -0.025402973 -0.000247192 6 17 0.000000000 0.025402973 -0.000247192 7 17 -0.002183823 0.000000000 -0.000394464 8 17 0.002183823 0.000000000 -0.000394464 ------------------------------------------------------------------- Cartesian Forces: Max 0.025402973 RMS 0.008452691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014539171 RMS 0.005707486 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.01D-02 DEPred=-5.61D-03 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 1.4270D+00 1.6639D+00 Trust test= 1.81D+00 RLast= 5.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08880 0.08971 0.10119 0.11546 0.15518 Eigenvalues --- 0.16207 0.17075 0.17865 0.17865 0.17865 Eigenvalues --- 0.17865 0.17951 0.20164 0.20423 0.24580 Eigenvalues --- 2.53379 2.56092 2.84176 RFO step: Lambda=-4.53769460D-03 EMin= 8.87972016D-02 Quartic linear search produced a step of -0.23372. Iteration 1 RMS(Cart)= 0.03238369 RMS(Int)= 0.00083858 Iteration 2 RMS(Cart)= 0.00092517 RMS(Int)= 0.00067931 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00067931 ClnCor: largest displacement from symmetrization is 5.12D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20335 0.01425 0.00734 0.07794 0.08527 4.28863 R2 4.20335 0.01425 0.00734 0.07794 0.08527 4.28863 R3 3.94823 0.00208 0.01194 -0.00700 0.00494 3.95317 R4 3.94823 0.00208 0.01194 -0.00700 0.00494 3.95317 R5 4.27883 0.00428 0.01559 0.01710 0.03269 4.31152 R6 4.27883 0.00428 0.01559 0.01710 0.03269 4.31152 R7 4.20718 0.01454 0.00732 0.07830 0.08562 4.29280 R8 4.20718 0.01454 0.00732 0.07830 0.08562 4.29280 A1 1.53573 0.00706 0.05374 -0.00795 0.04641 1.58213 A2 1.94211 -0.00185 -0.00359 -0.00751 -0.00989 1.93222 A3 1.94211 -0.00185 -0.00359 -0.00751 -0.00989 1.93222 A4 1.94211 -0.00185 -0.00359 -0.00751 -0.00989 1.93222 A5 1.94211 -0.00185 -0.00359 -0.00751 -0.00989 1.93222 A6 2.08429 0.00157 -0.02446 0.02701 0.00332 2.08761 A7 2.07324 0.00196 -0.02343 0.02709 0.00444 2.07768 A8 1.94612 -0.00197 -0.00397 -0.00749 -0.01030 1.93582 A9 1.94612 -0.00197 -0.00397 -0.00749 -0.01030 1.93582 A10 1.94612 -0.00197 -0.00397 -0.00749 -0.01030 1.93582 A11 1.94612 -0.00197 -0.00397 -0.00749 -0.01030 1.93582 A12 1.53397 0.00692 0.05365 -0.00807 0.04620 1.58017 A13 1.60675 -0.00699 -0.05369 0.00801 -0.04630 1.56044 A14 1.60675 -0.00699 -0.05369 0.00801 -0.04630 1.56044 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95622 -0.00064 -0.01963 0.01224 -0.00690 -1.96313 D3 1.95622 0.00064 0.01963 -0.01224 0.00690 1.96313 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95622 0.00064 0.01963 -0.01224 0.00690 1.96313 D6 -1.95622 -0.00064 -0.01963 0.01224 -0.00690 -1.96313 D7 1.96033 0.00048 0.01927 -0.01233 0.00649 1.96682 D8 -1.96033 -0.00048 -0.01927 0.01233 -0.00649 -1.96682 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.96033 -0.00048 -0.01927 0.01233 -0.00649 -1.96682 D11 1.96033 0.00048 0.01927 -0.01233 0.00649 1.96682 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014539 0.000450 NO RMS Force 0.005707 0.000300 NO Maximum Displacement 0.130010 0.001800 NO RMS Displacement 0.032735 0.001200 NO Predicted change in Energy=-3.456445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -2.161788 2 13 0 0.000000 0.000000 1.032590 3 35 0 -1.966283 0.000000 2.189842 4 35 0 1.966283 0.000000 2.189842 5 17 0 0.000000 -1.613808 -0.566169 6 17 0 0.000000 1.613808 -0.566169 7 17 0 -1.808102 0.000000 -3.213895 8 17 0 1.808102 0.000000 -3.213895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194378 0.000000 3 Br 4.775243 2.281557 0.000000 4 Br 4.775243 2.281557 3.932567 0.000000 5 Cl 2.269444 2.271653 3.750499 3.750499 0.000000 6 Cl 2.269444 2.271653 3.750499 3.750499 3.227616 7 Cl 2.091928 4.615395 5.406052 6.591385 3.589438 8 Cl 2.091928 4.615395 6.591385 5.406052 3.589438 6 7 8 6 Cl 0.000000 7 Cl 3.589438 0.000000 8 Cl 3.589438 3.616205 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.223295 2 13 0 0.000000 0.000000 -0.971083 3 35 0 0.000000 1.966283 -2.128335 4 35 0 0.000000 -1.966283 -2.128335 5 17 0 1.613808 0.000000 0.627676 6 17 0 -1.613808 0.000000 0.627676 7 17 0 0.000000 1.808102 3.275402 8 17 0 0.000000 -1.808102 3.275402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4949717 0.2759564 0.2031176 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 835.1472669179 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= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.69D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_terminalbr_c2v.chk" 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41570154 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.007448677 2 13 0.000000000 0.000000000 0.009001267 3 35 0.000137023 0.000000000 -0.001241171 4 35 -0.000137023 0.000000000 -0.001241171 5 17 0.000000000 -0.005850288 -0.000069905 6 17 0.000000000 0.005850288 -0.000069905 7 17 -0.001159392 0.000000000 0.000534780 8 17 0.001159392 0.000000000 0.000534780 ------------------------------------------------------------------- Cartesian Forces: Max 0.009001267 RMS 0.002967505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388795 RMS 0.001677553 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.96D-03 DEPred=-3.46D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.4000D+00 6.0873D-01 Trust test= 1.14D+00 RLast= 2.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08690 0.08880 0.09766 0.10119 0.14020 Eigenvalues --- 0.15913 0.17075 0.17232 0.18227 0.18227 Eigenvalues --- 0.18230 0.18230 0.19891 0.20271 0.24530 Eigenvalues --- 2.52015 2.59250 2.84176 RFO step: Lambda=-6.67431459D-04 EMin= 8.68963430D-02 Quartic linear search produced a step of 0.29785. Iteration 1 RMS(Cart)= 0.01388174 RMS(Int)= 0.00010426 Iteration 2 RMS(Cart)= 0.00010513 RMS(Int)= 0.00002306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002306 ClnCor: largest displacement from symmetrization is 1.96D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28863 0.00431 0.02540 0.02273 0.04813 4.33676 R2 4.28863 0.00431 0.02540 0.02273 0.04813 4.33676 R3 3.95317 0.00073 0.00147 -0.00029 0.00118 3.95435 R4 3.95317 0.00073 0.00147 -0.00029 0.00118 3.95435 R5 4.31152 -0.00075 0.00974 -0.02273 -0.01299 4.29853 R6 4.31152 -0.00075 0.00974 -0.02273 -0.01299 4.29853 R7 4.29280 0.00439 0.02550 0.02283 0.04833 4.34114 R8 4.29280 0.00439 0.02550 0.02283 0.04833 4.34114 A1 1.58213 -0.00039 0.01382 -0.01925 -0.00544 1.57669 A2 1.93222 -0.00057 -0.00295 -0.00349 -0.00648 1.92574 A3 1.93222 -0.00057 -0.00295 -0.00349 -0.00648 1.92574 A4 1.93222 -0.00057 -0.00295 -0.00349 -0.00648 1.92574 A5 1.93222 -0.00057 -0.00295 -0.00349 -0.00648 1.92574 A6 2.08761 0.00198 0.00099 0.02208 0.02303 2.11064 A7 2.07768 0.00206 0.00132 0.02199 0.02328 2.10096 A8 1.93582 -0.00059 -0.00307 -0.00343 -0.00654 1.92929 A9 1.93582 -0.00059 -0.00307 -0.00343 -0.00654 1.92929 A10 1.93582 -0.00059 -0.00307 -0.00343 -0.00654 1.92929 A11 1.93582 -0.00059 -0.00307 -0.00343 -0.00654 1.92929 A12 1.58017 -0.00043 0.01376 -0.01924 -0.00550 1.57466 A13 1.56044 0.00041 -0.01379 0.01925 0.00547 1.56592 A14 1.56044 0.00041 -0.01379 0.01925 0.00547 1.56592 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.96313 0.00087 -0.00206 0.01233 0.01027 -1.95286 D3 1.96313 -0.00087 0.00206 -0.01233 -0.01027 1.95286 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.96313 -0.00087 0.00206 -0.01233 -0.01027 1.95286 D6 -1.96313 0.00087 -0.00206 0.01233 0.01027 -1.95286 D7 1.96682 -0.00091 0.00193 -0.01235 -0.01040 1.95641 D8 -1.96682 0.00091 -0.00193 0.01235 0.01040 -1.95641 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.96682 0.00091 -0.00193 0.01235 0.01040 -1.95641 D11 1.96682 -0.00091 0.00193 -0.01235 -0.01040 1.95641 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004389 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.045130 0.001800 NO RMS Displacement 0.013845 0.001200 NO Predicted change in Energy=-4.988353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -2.182734 2 13 0 0.000000 0.000000 1.056472 3 35 0 -1.973655 0.000000 2.187340 4 35 0 1.973655 0.000000 2.187340 5 17 0 0.000000 -1.627522 -0.564774 6 17 0 0.000000 1.627522 -0.564774 7 17 0 -1.820643 0.000000 -3.214256 8 17 0 1.820643 0.000000 -3.214256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239206 0.000000 3 Br 4.795087 2.274682 0.000000 4 Br 4.795087 2.274682 3.947309 0.000000 5 Cl 2.294913 2.297230 3.757429 3.757429 0.000000 6 Cl 2.294913 2.297230 3.757429 3.757429 3.255045 7 Cl 2.092554 4.642614 5.403763 6.601056 3.603239 8 Cl 2.092554 4.642614 6.601056 5.403763 3.603239 6 7 8 6 Cl 0.000000 7 Cl 3.603239 0.000000 8 Cl 3.603239 3.641287 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.243620 2 13 0 0.000000 0.000000 -0.995585 3 35 0 0.000000 1.973655 -2.126454 4 35 0 0.000000 -1.973655 -2.126454 5 17 0 1.627522 0.000000 0.625660 6 17 0 -1.627522 0.000000 0.625660 7 17 0 0.000000 1.820643 3.275143 8 17 0 0.000000 -1.820643 3.275143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4897550 0.2751595 0.2023076 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6733287752 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= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.02D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_terminalbr_c2v.chk" 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41628800 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.000982762 2 13 0.000000000 0.000000000 0.001008183 3 35 -0.000812532 0.000000000 -0.000148695 4 35 0.000812532 0.000000000 -0.000148695 5 17 0.000000000 -0.000064832 -0.000250610 6 17 0.000000000 0.000064832 -0.000250610 7 17 -0.000262962 0.000000000 0.000386594 8 17 0.000262962 0.000000000 0.000386594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008183 RMS 0.000404048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095839 RMS 0.000402022 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -5.86D-04 DEPred=-4.99D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2906D-01 Trust test= 1.18D+00 RLast= 1.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07218 0.08880 0.09572 0.10119 0.13431 Eigenvalues --- 0.16016 0.17075 0.17230 0.18154 0.18154 Eigenvalues --- 0.18159 0.18159 0.19988 0.20337 0.25033 Eigenvalues --- 2.53189 2.59506 2.84176 RFO step: Lambda=-4.11360915D-05 EMin= 7.21772478D-02 Quartic linear search produced a step of 0.13673. Iteration 1 RMS(Cart)= 0.00543943 RMS(Int)= 0.00001954 Iteration 2 RMS(Cart)= 0.00001546 RMS(Int)= 0.00001004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001004 ClnCor: largest displacement from symmetrization is 4.23D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33676 0.00003 0.00658 -0.00028 0.00630 4.34305 R2 4.33676 0.00003 0.00658 -0.00028 0.00630 4.34305 R3 3.95435 0.00004 0.00016 -0.00045 -0.00029 3.95406 R4 3.95435 0.00004 0.00016 -0.00045 -0.00029 3.95406 R5 4.29853 0.00063 -0.00178 0.00895 0.00717 4.30570 R6 4.29853 0.00063 -0.00178 0.00895 0.00717 4.30570 R7 4.34114 0.00034 0.00661 -0.00014 0.00647 4.34761 R8 4.34114 0.00034 0.00661 -0.00014 0.00647 4.34761 A1 1.57669 -0.00018 -0.00074 -0.00367 -0.00442 1.57226 A2 1.92574 -0.00026 -0.00089 -0.00110 -0.00200 1.92374 A3 1.92574 -0.00026 -0.00089 -0.00110 -0.00200 1.92374 A4 1.92574 -0.00026 -0.00089 -0.00110 -0.00200 1.92374 A5 1.92574 -0.00026 -0.00089 -0.00110 -0.00200 1.92374 A6 2.11064 0.00088 0.00315 0.00546 0.00861 2.11925 A7 2.10096 0.00110 0.00318 0.00662 0.00981 2.11077 A8 1.92929 -0.00030 -0.00089 -0.00146 -0.00237 1.92691 A9 1.92929 -0.00030 -0.00089 -0.00146 -0.00237 1.92691 A10 1.92929 -0.00030 -0.00089 -0.00146 -0.00237 1.92691 A11 1.92929 -0.00030 -0.00089 -0.00146 -0.00237 1.92691 A12 1.57466 -0.00033 -0.00075 -0.00373 -0.00449 1.57017 A13 1.56592 0.00025 0.00075 0.00370 0.00446 1.57038 A14 1.56592 0.00025 0.00075 0.00370 0.00446 1.57038 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95286 0.00039 0.00140 0.00283 0.00423 -1.94863 D3 1.95286 -0.00039 -0.00140 -0.00283 -0.00423 1.94863 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95286 -0.00039 -0.00140 -0.00283 -0.00423 1.94863 D6 -1.95286 0.00039 0.00140 0.00283 0.00423 -1.94863 D7 1.95641 -0.00050 -0.00142 -0.00332 -0.00473 1.95168 D8 -1.95641 0.00050 0.00142 0.00332 0.00473 -1.95168 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95641 0.00050 0.00142 0.00332 0.00473 -1.95168 D11 1.95641 -0.00050 -0.00142 -0.00332 -0.00473 1.95168 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.016672 0.001800 NO RMS Displacement 0.005439 0.001200 NO Predicted change in Energy=-2.816732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -2.188757 2 13 0 0.000000 0.000000 1.062473 3 35 0 -1.982477 0.000000 2.185522 4 35 0 1.982477 0.000000 2.185522 5 17 0 0.000000 -1.626298 -0.564846 6 17 0 0.000000 1.626298 -0.564846 7 17 0 -1.824934 0.000000 -3.212355 8 17 0 1.824934 0.000000 -3.212355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251230 0.000000 3 Br 4.802555 2.278476 0.000000 4 Br 4.802555 2.278476 3.964954 0.000000 5 Cl 2.298246 2.300654 3.760263 3.760263 0.000000 6 Cl 2.298246 2.300654 3.760263 3.760263 3.252596 7 Cl 2.092400 4.648068 5.400176 6.605563 3.603406 8 Cl 2.092400 4.648068 6.605563 5.400176 3.603406 6 7 8 6 Cl 0.000000 7 Cl 3.603406 0.000000 8 Cl 3.603406 3.649869 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.249245 2 13 0 0.000000 0.000000 -1.001985 3 35 0 0.000000 1.982477 -2.125034 4 35 0 0.000000 -1.982477 -2.125034 5 17 0 1.626298 0.000000 0.625333 6 17 0 -1.626298 0.000000 0.625333 7 17 0 0.000000 1.824934 3.272843 8 17 0 0.000000 -1.824934 3.272843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4867717 0.2753518 0.2018552 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 829.9706312122 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= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_terminalbr_c2v.chk" 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41631666 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000321134 2 13 0.000000000 0.000000000 0.000550976 3 35 0.000286857 0.000000000 -0.000458552 4 35 -0.000286857 0.000000000 -0.000458552 5 17 0.000000000 0.000200095 -0.000176096 6 17 0.000000000 -0.000200095 -0.000176096 7 17 -0.000077152 0.000000000 0.000198592 8 17 0.000077152 0.000000000 0.000198592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550976 RMS 0.000225896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536637 RMS 0.000240770 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.87D-05 DEPred=-2.82D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 2.4000D+00 8.0240D-02 Trust test= 1.02D+00 RLast= 2.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05787 0.08880 0.10119 0.12019 0.13284 Eigenvalues --- 0.16072 0.17075 0.17186 0.18107 0.18107 Eigenvalues --- 0.18114 0.18114 0.20041 0.20340 0.25051 Eigenvalues --- 2.53474 2.59372 2.84176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.36043577D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99809 0.00191 Iteration 1 RMS(Cart)= 0.00267835 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 1.81D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34305 -0.00037 -0.00001 0.00020 0.00019 4.34324 R2 4.34305 -0.00037 -0.00001 0.00020 0.00019 4.34324 R3 3.95406 -0.00003 0.00000 -0.00016 -0.00016 3.95390 R4 3.95406 -0.00003 0.00000 -0.00016 -0.00016 3.95390 R5 4.30570 -0.00048 -0.00001 -0.00371 -0.00372 4.30198 R6 4.30570 -0.00048 -0.00001 -0.00371 -0.00372 4.30198 R7 4.34761 -0.00015 -0.00001 0.00031 0.00030 4.34791 R8 4.34761 -0.00015 -0.00001 0.00031 0.00030 4.34791 A1 1.57226 0.00029 0.00001 0.00010 0.00011 1.57238 A2 1.92374 -0.00019 0.00000 -0.00106 -0.00106 1.92268 A3 1.92374 -0.00019 0.00000 -0.00106 -0.00106 1.92268 A4 1.92374 -0.00019 0.00000 -0.00106 -0.00106 1.92268 A5 1.92374 -0.00019 0.00000 -0.00106 -0.00106 1.92268 A6 2.11925 0.00041 -0.00002 0.00317 0.00315 2.12240 A7 2.11077 0.00054 -0.00002 0.00402 0.00400 2.11476 A8 1.92691 -0.00021 0.00000 -0.00133 -0.00132 1.92559 A9 1.92691 -0.00021 0.00000 -0.00133 -0.00132 1.92559 A10 1.92691 -0.00021 0.00000 -0.00133 -0.00132 1.92559 A11 1.92691 -0.00021 0.00000 -0.00133 -0.00132 1.92559 A12 1.57017 0.00019 0.00001 0.00005 0.00006 1.57023 A13 1.57038 -0.00024 -0.00001 -0.00008 -0.00009 1.57029 A14 1.57038 -0.00024 -0.00001 -0.00008 -0.00009 1.57029 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94863 0.00011 -0.00001 0.00125 0.00125 -1.94738 D3 1.94863 -0.00011 0.00001 -0.00125 -0.00125 1.94738 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.94863 -0.00011 0.00001 -0.00125 -0.00125 1.94738 D6 -1.94863 0.00011 -0.00001 0.00125 0.00125 -1.94738 D7 1.95168 -0.00018 0.00001 -0.00161 -0.00160 1.95009 D8 -1.95168 0.00018 -0.00001 0.00161 0.00160 -1.95009 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95168 0.00018 -0.00001 0.00161 0.00160 -1.95009 D11 1.95168 -0.00018 0.00001 -0.00161 -0.00160 1.95009 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.008311 0.001800 NO RMS Displacement 0.002678 0.001200 NO Predicted change in Energy=-5.237535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -2.188264 2 13 0 0.000000 0.000000 1.063008 3 35 0 -1.983004 0.000000 2.181124 4 35 0 1.983004 0.000000 2.181124 5 17 0 0.000000 -1.626460 -0.564374 6 17 0 0.000000 1.626460 -0.564374 7 17 0 -1.826470 0.000000 -3.208943 8 17 0 1.826470 0.000000 -3.208943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251272 0.000000 3 Br 4.798317 2.276507 0.000000 4 Br 4.798317 2.276507 3.966007 0.000000 5 Cl 2.298345 2.300814 3.757051 3.757051 0.000000 6 Cl 2.298345 2.300814 3.757051 3.757051 3.252919 7 Cl 2.092314 4.646026 5.392339 6.600372 3.602098 8 Cl 2.092314 4.646026 6.600372 5.392339 3.602098 6 7 8 6 Cl 0.000000 7 Cl 3.602098 0.000000 8 Cl 3.602098 3.652939 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.247761 2 13 0 0.000000 0.000000 -1.003511 3 35 0 0.000000 1.983004 -2.121626 4 35 0 0.000000 -1.983004 -2.121626 5 17 0 1.626460 0.000000 0.623871 6 17 0 -1.626460 0.000000 0.623871 7 17 0 0.000000 1.826470 3.268440 8 17 0 0.000000 -1.826470 3.268440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4864163 0.2760254 0.2021616 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.1660467685 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= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_terminalbr_c2v.chk" 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41632371 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000519207 2 13 0.000000000 0.000000000 -0.000051183 3 35 -0.000099994 0.000000000 -0.000118685 4 35 0.000099994 0.000000000 -0.000118685 5 17 0.000000000 0.000183843 -0.000210855 6 17 0.000000000 -0.000183843 -0.000210855 7 17 -0.000047444 0.000000000 0.000095528 8 17 0.000047444 0.000000000 0.000095528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519207 RMS 0.000144285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372789 RMS 0.000155520 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.05D-06 DEPred=-5.24D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 9.05D-03 DXNew= 2.4000D+00 2.7143D-02 Trust test= 1.35D+00 RLast= 9.05D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05741 0.08880 0.10119 0.11485 0.13769 Eigenvalues --- 0.16082 0.16318 0.17075 0.17643 0.18103 Eigenvalues --- 0.18103 0.18111 0.18111 0.20050 0.20519 Eigenvalues --- 2.53095 2.59378 2.84176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.22498952D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52861 -0.49341 -0.03520 Iteration 1 RMS(Cart)= 0.00350099 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 3.84D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34324 -0.00037 0.00032 -0.00192 -0.00160 4.34164 R2 4.34324 -0.00037 0.00032 -0.00192 -0.00160 4.34164 R3 3.95390 -0.00001 -0.00010 0.00019 0.00009 3.95399 R4 3.95390 -0.00001 -0.00010 0.00019 0.00009 3.95399 R5 4.30198 0.00003 -0.00171 0.00140 -0.00032 4.30166 R6 4.30198 0.00003 -0.00171 0.00140 -0.00032 4.30166 R7 4.34791 -0.00011 0.00039 -0.00177 -0.00139 4.34652 R8 4.34791 -0.00011 0.00039 -0.00177 -0.00139 4.34652 A1 1.57238 0.00028 -0.00010 0.00128 0.00118 1.57356 A2 1.92268 -0.00012 -0.00063 -0.00054 -0.00117 1.92152 A3 1.92268 -0.00012 -0.00063 -0.00054 -0.00117 1.92152 A4 1.92268 -0.00012 -0.00063 -0.00054 -0.00117 1.92152 A5 1.92268 -0.00012 -0.00063 -0.00054 -0.00117 1.92152 A6 2.12240 0.00021 0.00197 0.00093 0.00290 2.12530 A7 2.11476 0.00032 0.00246 0.00174 0.00420 2.11897 A8 1.92559 -0.00013 -0.00078 -0.00080 -0.00158 1.92401 A9 1.92559 -0.00013 -0.00078 -0.00080 -0.00158 1.92401 A10 1.92559 -0.00013 -0.00078 -0.00080 -0.00158 1.92401 A11 1.92559 -0.00013 -0.00078 -0.00080 -0.00158 1.92401 A12 1.57023 0.00016 -0.00013 0.00121 0.00108 1.57131 A13 1.57029 -0.00022 0.00011 -0.00124 -0.00113 1.56916 A14 1.57029 -0.00022 0.00011 -0.00124 -0.00113 1.56916 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94738 0.00004 0.00081 0.00015 0.00096 -1.94642 D3 1.94738 -0.00004 -0.00081 -0.00015 -0.00096 1.94642 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.94738 -0.00004 -0.00081 -0.00015 -0.00096 1.94642 D6 -1.94738 0.00004 0.00081 0.00015 0.00096 -1.94642 D7 1.95009 -0.00010 -0.00101 -0.00049 -0.00150 1.94858 D8 -1.95009 0.00010 0.00101 0.00049 0.00150 -1.94858 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95009 0.00010 0.00101 0.00049 0.00150 -1.94858 D11 1.95009 -0.00010 -0.00101 -0.00049 -0.00150 1.94858 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.010019 0.001800 NO RMS Displacement 0.003501 0.001200 NO Predicted change in Energy=-3.313499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -2.186359 2 13 0 0.000000 0.000000 1.061958 3 35 0 -1.985203 0.000000 2.175822 4 35 0 1.985203 0.000000 2.175822 5 17 0 0.000000 -1.626820 -0.564027 6 17 0 0.000000 1.626820 -0.564027 7 17 0 -1.827988 0.000000 -3.204416 8 17 0 1.827988 0.000000 -3.204416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248316 0.000000 3 Br 4.792666 2.276340 0.000000 4 Br 4.792666 2.276340 3.970405 0.000000 5 Cl 2.297500 2.300080 3.754244 3.754244 0.000000 6 Cl 2.297500 2.300080 3.754244 3.754244 3.253640 7 Cl 2.092363 4.641496 5.382534 6.594497 3.599964 8 Cl 2.092363 4.641496 6.594497 5.382534 3.599964 6 7 8 6 Cl 0.000000 7 Cl 3.599964 0.000000 8 Cl 3.599964 3.655977 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.244671 2 13 0 0.000000 0.000000 -1.003645 3 35 0 0.000000 1.985203 -2.117509 4 35 0 0.000000 -1.985203 -2.117509 5 17 0 1.626820 0.000000 0.622340 6 17 0 -1.626820 0.000000 0.622340 7 17 0 0.000000 1.827988 3.262728 8 17 0 0.000000 -1.827988 3.262728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4855530 0.2768985 0.2024928 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.4921464937 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= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 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 EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_terminalbr_c2v.chk" 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41632782 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0097 4 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=1 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 0.000000000 0.000000000 0.000396824 2 13 0.000000000 0.000000000 -0.000014694 3 35 -0.000077633 0.000000000 0.000010391 4 35 0.000077633 0.000000000 0.000010391 5 17 0.000000000 0.000063592 -0.000210924 6 17 0.000000000 -0.000063592 -0.000210924 7 17 0.000007015 0.000000000 0.000009468 8 17 -0.000007015 0.000000000 0.000009468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396824 RMS 0.000105534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226414 RMS 0.000071828 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.11D-06 DEPred=-3.31D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-03 DXNew= 2.4000D+00 2.4833D-02 Trust test= 1.24D+00 RLast= 8.28D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05962 0.08839 0.08880 0.10119 0.13816 Eigenvalues --- 0.14543 0.16085 0.17075 0.17406 0.18106 Eigenvalues --- 0.18106 0.18117 0.18117 0.20052 0.20562 Eigenvalues --- 2.52576 2.59414 2.84176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.62686730D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58217 -0.88680 0.25273 0.05190 Iteration 1 RMS(Cart)= 0.00123513 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000088 ClnCor: largest displacement from symmetrization is 2.77D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34164 -0.00023 -0.00131 0.00001 -0.00130 4.34034 R2 4.34164 -0.00023 -0.00131 0.00001 -0.00130 4.34034 R3 3.95399 -0.00001 0.00012 -0.00010 0.00001 3.95401 R4 3.95399 -0.00001 0.00012 -0.00010 0.00001 3.95401 R5 4.30166 0.00007 0.00058 0.00000 0.00058 4.30224 R6 4.30166 0.00007 0.00058 0.00000 0.00058 4.30224 R7 4.34652 0.00004 -0.00123 0.00011 -0.00112 4.34540 R8 4.34652 0.00004 -0.00123 0.00011 -0.00112 4.34540 A1 1.57356 0.00016 0.00088 0.00008 0.00096 1.57452 A2 1.92152 -0.00003 -0.00025 0.00001 -0.00025 1.92127 A3 1.92152 -0.00003 -0.00025 0.00001 -0.00025 1.92127 A4 1.92152 -0.00003 -0.00025 0.00001 -0.00025 1.92127 A5 1.92152 -0.00003 -0.00025 0.00001 -0.00025 1.92127 A6 2.12530 0.00001 0.00028 -0.00007 0.00021 2.12551 A7 2.11897 0.00006 0.00072 0.00007 0.00078 2.11975 A8 1.92401 -0.00003 -0.00039 -0.00003 -0.00042 1.92359 A9 1.92401 -0.00003 -0.00039 -0.00003 -0.00042 1.92359 A10 1.92401 -0.00003 -0.00039 -0.00003 -0.00042 1.92359 A11 1.92401 -0.00003 -0.00039 -0.00003 -0.00042 1.92359 A12 1.57131 0.00004 0.00084 0.00003 0.00088 1.57219 A13 1.56916 -0.00010 -0.00086 -0.00005 -0.00092 1.56824 A14 1.56916 -0.00010 -0.00086 -0.00005 -0.00092 1.56824 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94642 -0.00002 -0.00004 -0.00004 -0.00008 -1.94650 D3 1.94642 0.00002 0.00004 0.00004 0.00008 1.94650 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.94642 0.00002 0.00004 0.00004 0.00008 1.94650 D6 -1.94642 -0.00002 -0.00004 -0.00004 -0.00008 -1.94650 D7 1.94858 -0.00002 -0.00014 -0.00002 -0.00017 1.94842 D8 -1.94858 0.00002 0.00014 0.00002 0.00017 -1.94842 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.94858 0.00002 0.00014 0.00002 0.00017 -1.94842 D11 1.94858 -0.00002 -0.00014 -0.00002 -0.00017 1.94842 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.003219 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-5.152871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -2.185031 2 13 0 0.000000 0.000000 1.060884 3 35 0 -1.985907 0.000000 2.174119 4 35 0 1.985907 0.000000 2.174119 5 17 0 0.000000 -1.627112 -0.563969 6 17 0 0.000000 1.627112 -0.563969 7 17 0 -1.828103 0.000000 -3.202897 8 17 0 1.828103 0.000000 -3.202897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245915 0.000000 3 Br 4.790200 2.276646 0.000000 4 Br 4.790200 2.276646 3.971814 0.000000 5 Cl 2.296810 2.299487 3.753458 3.753458 0.000000 6 Cl 2.296810 2.299487 3.753458 3.753458 3.254225 7 Cl 2.092370 4.639158 5.379331 6.592342 3.599083 8 Cl 2.092370 4.639158 6.592342 5.379331 3.599083 6 7 8 6 Cl 0.000000 7 Cl 3.599083 0.000000 8 Cl 3.599083 3.656207 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.242964 2 13 0 0.000000 0.000000 -1.002951 3 35 0 0.000000 1.985907 -2.116186 4 35 0 0.000000 -1.985907 -2.116186 5 17 0 1.627112 0.000000 0.621902 6 17 0 -1.627112 0.000000 0.621902 7 17 0 0.000000 1.828103 3.260830 8 17 0 0.000000 -1.828103 3.260830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4853024 0.2771967 0.2026194 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6613608475 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= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 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 EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_terminalbr_c2v.chk" 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41632839 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0097 4 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=1 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 0.000000000 0.000000000 0.000209114 2 13 0.000000000 0.000000000 0.000205313 3 35 -0.000000850 0.000000000 -0.000001641 4 35 0.000000850 0.000000000 -0.000001641 5 17 0.000000000 -0.000001803 -0.000198452 6 17 0.000000000 0.000001803 -0.000198452 7 17 0.000001975 0.000000000 -0.000007120 8 17 -0.000001975 0.000000000 -0.000007120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209114 RMS 0.000082858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125827 RMS 0.000045393 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -5.69D-07 DEPred=-5.15D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.42D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05865 0.08564 0.08880 0.10119 0.13628 Eigenvalues --- 0.14285 0.16080 0.17075 0.17402 0.18112 Eigenvalues --- 0.18112 0.18124 0.18124 0.20048 0.20676 Eigenvalues --- 2.47017 2.59442 2.84176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.55745420D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20555 -0.30621 0.15464 -0.04541 -0.00856 Iteration 1 RMS(Cart)= 0.00005215 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.50D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34034 -0.00012 -0.00004 -0.00005 -0.00009 4.34025 R2 4.34034 -0.00012 -0.00004 -0.00005 -0.00009 4.34025 R3 3.95401 0.00000 -0.00002 0.00003 0.00001 3.95402 R4 3.95401 0.00000 -0.00002 0.00003 0.00001 3.95402 R5 4.30224 0.00000 0.00001 -0.00001 0.00000 4.30224 R6 4.30224 0.00000 0.00001 -0.00001 0.00000 4.30224 R7 4.34540 0.00013 -0.00002 0.00005 0.00003 4.34543 R8 4.34540 0.00013 -0.00002 0.00005 0.00003 4.34543 A1 1.57452 0.00006 0.00005 0.00002 0.00006 1.57459 A2 1.92127 -0.00001 -0.00001 0.00001 0.00001 1.92128 A3 1.92127 -0.00001 -0.00001 0.00001 0.00001 1.92128 A4 1.92127 -0.00001 -0.00001 0.00001 0.00001 1.92128 A5 1.92127 -0.00001 -0.00001 0.00001 0.00001 1.92128 A6 2.12551 -0.00001 0.00000 -0.00005 -0.00005 2.12546 A7 2.11975 0.00000 0.00004 0.00004 0.00008 2.11983 A8 1.92359 0.00001 -0.00002 -0.00001 -0.00003 1.92356 A9 1.92359 0.00001 -0.00002 -0.00001 -0.00003 1.92356 A10 1.92359 0.00001 -0.00002 -0.00001 -0.00003 1.92356 A11 1.92359 0.00001 -0.00002 -0.00001 -0.00003 1.92356 A12 1.57219 -0.00006 0.00004 -0.00003 0.00001 1.57219 A13 1.56824 0.00000 -0.00004 0.00001 -0.00004 1.56820 A14 1.56824 0.00000 -0.00004 0.00001 -0.00004 1.56820 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94650 -0.00001 -0.00001 -0.00002 -0.00003 -1.94653 D3 1.94650 0.00001 0.00001 0.00002 0.00003 1.94653 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.94650 0.00001 0.00001 0.00002 0.00003 1.94653 D6 -1.94650 -0.00001 -0.00001 -0.00002 -0.00003 -1.94653 D7 1.94842 -0.00001 -0.00001 -0.00002 -0.00003 1.94839 D8 -1.94842 0.00001 0.00001 0.00002 0.00003 -1.94839 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.94842 0.00001 0.00001 0.00002 0.00003 -1.94839 D11 1.94842 -0.00001 -0.00001 -0.00002 -0.00003 1.94839 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.541824D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.2968 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.2968 -DE/DX = -0.0001 ! ! R3 R(1,7) 2.0924 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2766 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2766 -DE/DX = 0.0 ! ! R7 R(2,5) 2.2995 -DE/DX = 0.0001 ! ! R8 R(2,6) 2.2995 -DE/DX = 0.0001 ! ! A1 A(5,1,6) 90.2134 -DE/DX = 0.0001 ! ! A2 A(5,1,7) 110.0806 -DE/DX = 0.0 ! ! A3 A(5,1,8) 110.0806 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0806 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.0806 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.7829 -DE/DX = 0.0 ! ! A7 A(3,2,4) 121.4528 -DE/DX = 0.0 ! ! A8 A(3,2,5) 110.2136 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.2136 -DE/DX = 0.0 ! ! A10 A(4,2,5) 110.2136 -DE/DX = 0.0 ! ! A11 A(4,2,6) 110.2136 -DE/DX = 0.0 ! ! A12 A(5,2,6) 90.0796 -DE/DX = -0.0001 ! ! A13 A(1,5,2) 89.8535 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8535 -DE/DX = 0.0 ! ! D1 D(6,1,5,2) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,5,2) -111.5263 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) 111.5263 -DE/DX = 0.0 ! ! D4 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,6,2) 111.5263 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) -111.5263 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 111.6361 -DE/DX = 0.0 ! ! D8 D(4,2,5,1) -111.6361 -DE/DX = 0.0 ! ! D9 D(6,2,5,1) 0.0 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -111.6361 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) 111.6361 -DE/DX = 0.0 ! ! D12 D(5,2,6,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -2.185031 2 13 0 0.000000 0.000000 1.060884 3 35 0 -1.985907 0.000000 2.174119 4 35 0 1.985907 0.000000 2.174119 5 17 0 0.000000 -1.627112 -0.563969 6 17 0 0.000000 1.627112 -0.563969 7 17 0 -1.828103 0.000000 -3.202897 8 17 0 1.828103 0.000000 -3.202897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245915 0.000000 3 Br 4.790200 2.276646 0.000000 4 Br 4.790200 2.276646 3.971814 0.000000 5 Cl 2.296810 2.299487 3.753458 3.753458 0.000000 6 Cl 2.296810 2.299487 3.753458 3.753458 3.254225 7 Cl 2.092370 4.639158 5.379331 6.592342 3.599083 8 Cl 2.092370 4.639158 6.592342 5.379331 3.599083 6 7 8 6 Cl 0.000000 7 Cl 3.599083 0.000000 8 Cl 3.599083 3.656207 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.242964 2 13 0 0.000000 0.000000 -1.002951 3 35 0 0.000000 1.985907 -2.116186 4 35 0 0.000000 -1.985907 -2.116186 5 17 0 1.627112 0.000000 0.621902 6 17 0 -1.627112 0.000000 0.621902 7 17 0 0.000000 1.828103 3.260830 8 17 0 0.000000 -1.828103 3.260830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4853024 0.2771967 0.2026194 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59173-101.59171-101.53695-101.53695 -56.16349 Alpha occ. eigenvalues -- -56.16323 -9.52747 -9.52741 -9.47071 -9.47070 Alpha occ. eigenvalues -- -7.28544 -7.28543 -7.28456 -7.28455 -7.28113 Alpha occ. eigenvalues -- -7.28110 -7.23034 -7.23032 -7.22569 -7.22566 Alpha occ. eigenvalues -- -7.22547 -7.22545 -4.25243 -4.24999 -2.80617 Alpha occ. eigenvalues -- -2.80545 -2.80424 -2.80407 -2.80329 -2.80138 Alpha occ. eigenvalues -- -0.91061 -0.88769 -0.84044 -0.83121 -0.78514 Alpha occ. eigenvalues -- -0.77545 -0.51172 -0.50781 -0.46388 -0.43368 Alpha occ. eigenvalues -- -0.43038 -0.41226 -0.40206 -0.40135 -0.39705 Alpha occ. eigenvalues -- -0.36810 -0.35854 -0.35698 -0.34666 -0.34010 Alpha occ. eigenvalues -- -0.33060 -0.32863 -0.31885 -0.31292 Alpha virt. eigenvalues -- -0.06619 -0.04470 -0.03244 0.01261 0.02143 Alpha virt. eigenvalues -- 0.02842 0.02960 0.05097 0.08385 0.11549 Alpha virt. eigenvalues -- 0.13460 0.14631 0.14971 0.17045 0.18287 Alpha virt. eigenvalues -- 0.19591 0.27892 0.32439 0.32598 0.33279 Alpha virt. eigenvalues -- 0.34207 0.36342 0.36672 0.37529 0.37807 Alpha virt. eigenvalues -- 0.41415 0.43043 0.43268 0.47036 0.48973 Alpha virt. eigenvalues -- 0.51587 0.51786 0.52023 0.53836 0.54734 Alpha virt. eigenvalues -- 0.54961 0.55371 0.55526 0.57971 0.60419 Alpha virt. eigenvalues -- 0.62342 0.62491 0.63269 0.64093 0.65916 Alpha virt. eigenvalues -- 0.66316 0.69515 0.75098 0.79511 0.80660 Alpha virt. eigenvalues -- 0.81889 0.82511 0.84969 0.85092 0.85140 Alpha virt. eigenvalues -- 0.85256 0.85667 0.89876 0.92644 0.96393 Alpha virt. eigenvalues -- 0.98008 1.01090 1.05224 1.06995 1.09214 Alpha virt. eigenvalues -- 1.14474 1.24631 1.27705 19.30723 19.39552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.269059 -0.045355 -0.002434 -0.002434 0.204111 0.204111 2 Al -0.045355 11.316589 0.443872 0.443872 0.194032 0.194032 3 Br -0.002434 0.443872 6.763375 -0.017732 -0.018283 -0.018283 4 Br -0.002434 0.443872 -0.017732 6.763375 -0.018283 -0.018283 5 Cl 0.204111 0.194032 -0.018283 -0.018283 16.884038 -0.050101 6 Cl 0.204111 0.194032 -0.018283 -0.018283 -0.050101 16.884038 7 Cl 0.423974 -0.003772 -0.000004 -0.000002 -0.018312 -0.018312 8 Cl 0.423974 -0.003772 -0.000002 -0.000004 -0.018312 -0.018312 7 8 1 Al 0.423974 0.423974 2 Al -0.003772 -0.003772 3 Br -0.000004 -0.000002 4 Br -0.000002 -0.000004 5 Cl -0.018312 -0.018312 6 Cl -0.018312 -0.018312 7 Cl 16.817012 -0.017234 8 Cl -0.017234 16.817012 Mulliken charges: 1 1 Al 0.524994 2 Al 0.460501 3 Br -0.150508 4 Br -0.150508 5 Cl -0.158890 6 Cl -0.158890 7 Cl -0.183350 8 Cl -0.183350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.524994 2 Al 0.460501 3 Br -0.150508 4 Br -0.150508 5 Cl -0.158890 6 Cl -0.158890 7 Cl -0.183350 8 Cl -0.183350 Electronic spatial extent (au): = 3014.9460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2146 Tot= 0.2146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9050 YY= -114.6675 ZZ= -116.5849 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4808 YY= -3.2817 ZZ= -5.1991 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.4439 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4178 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.5686 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.3089 YYYY= -1366.0400 ZZZZ= -3215.3233 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -322.9588 XXZZ= -587.9749 YYZZ= -778.4396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.306613608475D+02 E-N=-7.244762701046D+03 KE= 2.329925077723D+03 Symmetry A1 KE= 1.231995062778D+03 Symmetry A2 KE= 9.272915703647D+01 Symmetry B1 KE= 5.012893288432D+02 Symmetry B2 KE= 5.039115290654D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|Gen|Al2Br2Cl4|SK5812|17-Oct -2014|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||al2cl4 br2_terminalbr_c2v||0,1|Al,0.,0.,-2.1850310657|Al,0.,0.,1.0608835943|B r,-1.9859068443,0.,2.1741188955|Br,1.9859068443,0.,2.1741188955|Cl,0., -1.6271123759,-0.563968895|Cl,0.,1.6271123759,-0.563968895|Cl,-1.82810 32511,0.,-3.2028973148|Cl,1.8281032511,0.,-3.2028973148||Version=EM64W -G09RevD.01|State=1-A1|HF=-2352.4163284|RMSD=9.216e-009|RMSF=8.286e-00 5|Dipole=0.,0.,-0.0844424|Quadrupole=-2.4398444,6.3052628,-3.8654184,0 .,0.,0.|PG=C02V [C2(Al1Al1),SGV(Br2Cl2),SGV'(Cl2)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 18:29:50 2014.