Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 176. 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:\Year 3\3rdYearLab\project\ns_isomer3_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; --------------------- Isomer 3 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.84191 0. 0. Al -1.84191 0. 0. Cl 2.84687 1.87989 0. Cl 2.84687 -1.87989 0. Cl -2.84687 1.87989 0. Cl -2.84687 -1.87989 0. Br 0. 0. -1.81272 Br 0. 0. 1.81272 Add virtual bond connecting atoms Br7 and Al1 Dist= 4.88D+00. Add virtual bond connecting atoms Br7 and Al2 Dist= 4.88D+00. Add virtual bond connecting atoms Br8 and Al1 Dist= 4.88D+00. Add virtual bond connecting atoms Br8 and Al2 Dist= 4.88D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1317 estimate D2E/DX2 ! ! R2 R(1,4) 2.1317 estimate D2E/DX2 ! ! R3 R(1,7) 2.5843 estimate D2E/DX2 ! ! R4 R(1,8) 2.5843 estimate D2E/DX2 ! ! R5 R(2,5) 2.1317 estimate D2E/DX2 ! ! R6 R(2,6) 2.1317 estimate D2E/DX2 ! ! R7 R(2,7) 2.5843 estimate D2E/DX2 ! ! R8 R(2,8) 2.5843 estimate D2E/DX2 ! ! A1 A(3,1,4) 123.7435 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.6343 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.6343 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.6343 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.6343 estimate D2E/DX2 ! ! A6 A(7,1,8) 89.0848 estimate D2E/DX2 ! ! A7 A(5,2,6) 123.7435 estimate D2E/DX2 ! ! A8 A(5,2,7) 109.6343 estimate D2E/DX2 ! ! A9 A(5,2,8) 109.6343 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.6343 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.6343 estimate D2E/DX2 ! ! A12 A(7,2,8) 89.0848 estimate D2E/DX2 ! ! A13 A(1,7,2) 90.9152 estimate D2E/DX2 ! ! A14 A(1,8,2) 90.9152 estimate D2E/DX2 ! ! D1 D(3,1,7,2) -110.5549 estimate D2E/DX2 ! ! D2 D(4,1,7,2) 110.5549 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 110.5549 estimate D2E/DX2 ! ! D5 D(4,1,8,2) -110.5549 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D7 D(5,2,7,1) 110.5549 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -110.5549 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D10 D(5,2,8,1) -110.5549 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 110.5549 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 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 1.841913 0.000000 0.000000 2 13 0 -1.841913 0.000000 0.000000 3 17 0 2.846875 1.879894 0.000000 4 17 0 2.846875 -1.879894 0.000000 5 17 0 -2.846875 1.879894 0.000000 6 17 0 -2.846875 -1.879894 0.000000 7 35 0 0.000000 0.000000 -1.812723 8 35 0 0.000000 0.000000 1.812723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.683826 0.000000 3 Cl 2.131654 5.051607 0.000000 4 Cl 2.131654 5.051607 3.759788 0.000000 5 Cl 5.051607 2.131654 5.693749 6.823107 0.000000 6 Cl 5.051607 2.131654 6.823107 5.693749 3.759788 7 Br 2.584300 2.584300 3.863245 3.863245 3.863245 8 Br 2.584300 2.584300 3.863245 3.863245 3.863245 6 7 8 6 Cl 0.000000 7 Br 3.863245 0.000000 8 Br 3.863245 3.625446 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.841913 0.000000 0.000000 2 13 0 1.841913 0.000000 0.000000 3 17 0 -2.846875 1.879894 0.000000 4 17 0 -2.846875 -1.879894 0.000000 5 17 0 2.846875 1.879894 0.000000 6 17 0 2.846875 -1.879894 0.000000 7 35 0 0.000000 0.000000 1.812723 8 35 0 0.000000 0.000000 -1.812723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989102 0.2790538 0.2753553 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 728.3179675978 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3903. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.02D-02 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2U) (B2G) (B1G) (B3U) (B1U) (B2U) (B3G) (AG) (B3U) (AU) (B1G) (B1U) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B2U) (B1G) (AG) (B3U) (B3G) (AG) (AU) (B3U) (B3G) (B1U) (B2U) (AU) (AG) (B2G) (B1G) (B1U) (AG) (B2G) (B3G) (B3U) (B2U) (B3U) (B1G) (AG) (B2U) (B1U) (B3U) (B2G) (AG) (B1G) (B2U) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40015543 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (B2U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B2U) (B3G) (AG) (B3U) (B1U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (B2G) (AG) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (B3G) (AG) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AU) (B2U) (AG) (B1G) (B1U) (AG) (B3U) (B2G) (B3G) (B2U) (B3U) (B1G) (B2U) (AG) (B3U) (B1U) (B2G) (AG) (B1G) (B2U) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.54173-101.54173-101.54172-101.54172 -56.17262 Alpha occ. eigenvalues -- -56.17262 -9.47471 -9.47469 -9.47467 -9.47467 Alpha occ. eigenvalues -- -7.23462 -7.23462 -7.23460 -7.23460 -7.22960 Alpha occ. eigenvalues -- -7.22960 -7.22958 -7.22957 -7.22940 -7.22938 Alpha occ. eigenvalues -- -7.22938 -7.22937 -4.25819 -4.25818 -2.81260 Alpha occ. eigenvalues -- -2.81260 -2.81151 -2.81151 -2.80926 -2.80926 Alpha occ. eigenvalues -- -0.84591 -0.84082 -0.83185 -0.83178 -0.82283 Alpha occ. eigenvalues -- -0.81183 -0.48835 -0.47694 -0.41920 -0.41831 Alpha occ. eigenvalues -- -0.41412 -0.40633 -0.40030 -0.37229 -0.36510 Alpha occ. eigenvalues -- -0.36354 -0.35744 -0.35427 -0.35313 -0.35022 Alpha occ. eigenvalues -- -0.34756 -0.34459 -0.33771 -0.33619 Alpha virt. eigenvalues -- -0.09169 -0.08346 -0.04541 0.00170 0.00813 Alpha virt. eigenvalues -- 0.00839 0.02603 0.03896 0.08677 0.12466 Alpha virt. eigenvalues -- 0.12773 0.14808 0.16089 0.17607 0.17805 Alpha virt. eigenvalues -- 0.21174 0.33040 0.33098 0.33155 0.33384 Alpha virt. eigenvalues -- 0.34087 0.34174 0.34706 0.40386 0.43465 Alpha virt. eigenvalues -- 0.43494 0.44359 0.45672 0.45772 0.46758 Alpha virt. eigenvalues -- 0.47820 0.49360 0.50809 0.53643 0.53720 Alpha virt. eigenvalues -- 0.55313 0.56246 0.58912 0.58975 0.59997 Alpha virt. eigenvalues -- 0.60120 0.62283 0.62894 0.64448 0.65196 Alpha virt. eigenvalues -- 0.67451 0.67572 0.79367 0.84811 0.84831 Alpha virt. eigenvalues -- 0.84902 0.84984 0.85025 0.85099 0.85292 Alpha virt. eigenvalues -- 0.85886 0.89158 0.89417 0.90394 0.91182 Alpha virt. eigenvalues -- 0.93802 0.94165 0.97071 0.99619 1.18597 Alpha virt. eigenvalues -- 1.19266 1.24192 1.24280 18.82201 19.66282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.268139 -0.025765 0.393020 0.393020 -0.003004 -0.003004 2 Al -0.025765 11.268139 -0.003004 -0.003004 0.393020 0.393020 3 Cl 0.393020 -0.003004 16.850927 -0.013922 0.000029 -0.000001 4 Cl 0.393020 -0.003004 -0.013922 16.850927 -0.000001 0.000029 5 Cl -0.003004 0.393020 0.000029 -0.000001 16.850927 -0.013922 6 Cl -0.003004 0.393020 -0.000001 0.000029 -0.013922 16.850927 7 Br 0.197814 0.197814 -0.014797 -0.014797 -0.014797 -0.014797 8 Br 0.197814 0.197814 -0.014797 -0.014797 -0.014797 -0.014797 7 8 1 Al 0.197814 0.197814 2 Al 0.197814 0.197814 3 Cl -0.014797 -0.014797 4 Cl -0.014797 -0.014797 5 Cl -0.014797 -0.014797 6 Cl -0.014797 -0.014797 7 Br 6.894871 -0.044255 8 Br -0.044255 6.894871 Mulliken charges: 1 1 Al 0.581965 2 Al 0.581965 3 Cl -0.197454 4 Cl -0.197454 5 Cl -0.197454 6 Cl -0.197454 7 Br -0.187056 8 Br -0.187056 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.581965 2 Al 0.581965 3 Cl -0.197454 4 Cl -0.197454 5 Cl -0.197454 6 Cl -0.197454 7 Br -0.187056 8 Br -0.187056 Electronic spatial extent (au): = 3555.1353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.7053 YY= -114.9357 ZZ= -106.0820 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7976 YY= -3.0280 ZZ= 5.8256 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3217.6880 YYYY= -1211.1518 ZZZZ= -741.7858 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -760.9067 XXZZ= -619.2057 YYZZ= -332.1397 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.283179675978D+02 E-N=-7.040767498661D+03 KE= 2.329460551524D+03 Symmetry AG KE= 6.164091042919D+02 Symmetry B1G KE= 4.347861975672D+02 Symmetry B2G KE= 6.646821853048D+01 Symmetry B3G KE= 4.697145493510D+01 Symmetry AU KE= 4.561858414075D+01 Symmetry B1U KE= 6.737852105727D+01 Symmetry B2U KE= 4.360924089255D+02 Symmetry B3U KE= 6.157360620758D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3903. 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 -0.004156163 0.000000000 0.000000000 2 13 0.004156163 0.000000000 0.000000000 3 17 -0.005881387 -0.012098124 0.000000000 4 17 -0.005881387 0.012098124 0.000000000 5 17 0.005881387 -0.012098124 0.000000000 6 17 0.005881387 0.012098124 0.000000000 7 35 0.000000000 0.000000000 0.011783770 8 35 0.000000000 0.000000000 -0.011783770 ------------------------------------------------------------------- Cartesian Forces: Max 0.012098124 RMS 0.006570398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013442030 RMS 0.005821014 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.06053 0.06053 0.07448 0.07563 Eigenvalues --- 0.10534 0.13231 0.13231 0.13231 0.13231 Eigenvalues --- 0.16366 0.17104 0.17662 0.23021 0.23021 Eigenvalues --- 0.23021 0.23021 0.25000 RFO step: Lambda=-8.78076743D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.06052747 RMS(Int)= 0.00014870 Iteration 2 RMS(Cart)= 0.00026238 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001170 ClnCor: largest displacement from symmetrization is 8.85D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02824 -0.01344 0.00000 -0.05518 -0.05518 3.97306 R2 4.02824 -0.01344 0.00000 -0.05518 -0.05518 3.97306 R3 4.88362 -0.00981 0.00000 -0.13880 -0.13880 4.74482 R4 4.88362 -0.00981 0.00000 -0.13880 -0.13880 4.74482 R5 4.02824 -0.01344 0.00000 -0.05518 -0.05518 3.97306 R6 4.02824 -0.01344 0.00000 -0.05518 -0.05518 3.97306 R7 4.88362 -0.00981 0.00000 -0.13880 -0.13880 4.74482 R8 4.88362 -0.00981 0.00000 -0.13880 -0.13880 4.74482 A1 2.15973 -0.00096 0.00000 -0.00730 -0.00731 2.15242 A2 1.91348 -0.00021 0.00000 0.00019 0.00017 1.91365 A3 1.91348 -0.00021 0.00000 0.00019 0.00017 1.91365 A4 1.91348 -0.00021 0.00000 0.00019 0.00017 1.91365 A5 1.91348 -0.00021 0.00000 0.00019 0.00017 1.91365 A6 1.55482 0.00301 0.00000 0.01280 0.01279 1.56762 A7 2.15973 -0.00096 0.00000 -0.00730 -0.00731 2.15242 A8 1.91348 -0.00021 0.00000 0.00019 0.00017 1.91365 A9 1.91348 -0.00021 0.00000 0.00019 0.00017 1.91365 A10 1.91348 -0.00021 0.00000 0.00019 0.00017 1.91365 A11 1.91348 -0.00021 0.00000 0.00019 0.00017 1.91365 A12 1.55482 0.00301 0.00000 0.01280 0.01279 1.56762 A13 1.58677 -0.00301 0.00000 -0.01280 -0.01279 1.57398 A14 1.58677 -0.00301 0.00000 -0.01280 -0.01279 1.57398 D1 -1.92955 -0.00088 0.00000 -0.00502 -0.00504 -1.93458 D2 1.92955 0.00088 0.00000 0.00502 0.00504 1.93458 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.92955 0.00088 0.00000 0.00502 0.00504 1.93458 D5 -1.92955 -0.00088 0.00000 -0.00502 -0.00504 -1.93458 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.92955 0.00088 0.00000 0.00502 0.00504 1.93458 D8 -1.92955 -0.00088 0.00000 -0.00502 -0.00504 -1.93458 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.92955 -0.00088 0.00000 -0.00502 -0.00504 -1.93458 D11 1.92955 0.00088 0.00000 0.00502 0.00504 1.93458 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013442 0.000450 NO RMS Force 0.005821 0.000300 NO Maximum Displacement 0.133500 0.001800 NO RMS Displacement 0.060403 0.001200 NO Predicted change in Energy=-4.784924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778263 0.000000 0.000000 2 13 0 -1.778263 0.000000 0.000000 3 17 0 2.776230 1.850508 0.000000 4 17 0 2.776230 -1.850508 0.000000 5 17 0 -2.776230 1.850508 0.000000 6 17 0 -2.776230 -1.850508 0.000000 7 35 0 0.000000 0.000000 -1.772615 8 35 0 0.000000 0.000000 1.772615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556525 0.000000 3 Cl 2.102455 4.916074 0.000000 4 Cl 2.102455 4.916074 3.701015 0.000000 5 Cl 4.916074 2.102455 5.552459 6.672879 0.000000 6 Cl 4.916074 2.102455 6.672879 5.552459 3.701015 7 Br 2.510853 2.510853 3.778094 3.778094 3.778094 8 Br 2.510853 2.510853 3.778094 3.778094 3.778094 6 7 8 6 Cl 0.000000 7 Br 3.778094 0.000000 8 Br 3.778094 3.545230 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.778263 0.000000 0.000000 2 13 0 1.778263 0.000000 0.000000 3 17 0 -2.776230 1.850508 0.000000 4 17 0 -2.776230 -1.850508 0.000000 5 17 0 2.776230 1.850508 0.000000 6 17 0 2.776230 -1.850508 0.000000 7 35 0 0.000000 0.000000 1.772615 8 35 0 0.000000 0.000000 -1.772615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5183719 0.2925134 0.2896695 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 743.7369127076 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 677 LenP2D= 3944. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.55D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\Year 3\3rdYearLab\project\ns_isomer3_opt.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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (B2U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B2U) (B3G) (AG) (B3U) (B1U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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=33987120. 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) = -2352.40569234 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 677 LenP2D= 3944. 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 -0.002987685 0.000000000 0.000000000 2 13 0.002987685 0.000000000 0.000000000 3 17 -0.001055812 -0.003510022 0.000000000 4 17 -0.001055812 0.003510022 0.000000000 5 17 0.001055812 -0.003510022 0.000000000 6 17 0.001055812 0.003510022 0.000000000 7 35 0.000000000 0.000000000 0.000895520 8 35 0.000000000 0.000000000 -0.000895520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003510022 RMS 0.001746382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003590559 RMS 0.001890933 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= -5.54D-03 DEPred=-4.78D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0100D-01 Trust test= 1.16D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05786 0.06053 0.07557 0.07608 Eigenvalues --- 0.10356 0.13413 0.13413 0.13413 0.13413 Eigenvalues --- 0.15733 0.16944 0.17582 0.20652 0.23021 Eigenvalues --- 0.23021 0.23021 0.25286 RFO step: Lambda=-2.99004343D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.29290. Iteration 1 RMS(Cart)= 0.02277914 RMS(Int)= 0.00010659 Iteration 2 RMS(Cart)= 0.00011030 RMS(Int)= 0.00003483 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003483 ClnCor: largest displacement from symmetrization is 1.00D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97306 -0.00359 -0.01616 -0.00435 -0.02052 3.95255 R2 3.97306 -0.00359 -0.01616 -0.00435 -0.02052 3.95255 R3 4.74482 -0.00212 -0.04065 0.00470 -0.03596 4.70887 R4 4.74482 -0.00212 -0.04065 0.00470 -0.03596 4.70887 R5 3.97306 -0.00359 -0.01616 -0.00435 -0.02052 3.95255 R6 3.97306 -0.00359 -0.01616 -0.00435 -0.02052 3.95255 R7 4.74482 -0.00212 -0.04065 0.00470 -0.03596 4.70887 R8 4.74482 -0.00212 -0.04065 0.00470 -0.03596 4.70887 A1 2.15242 -0.00137 -0.00214 -0.01122 -0.01338 2.13904 A2 1.91365 -0.00010 0.00005 0.00107 0.00106 1.91471 A3 1.91365 -0.00010 0.00005 0.00107 0.00106 1.91471 A4 1.91365 -0.00010 0.00005 0.00107 0.00106 1.91471 A5 1.91365 -0.00010 0.00005 0.00107 0.00106 1.91471 A6 1.56762 0.00313 0.00375 0.01487 0.01858 1.58620 A7 2.15242 -0.00137 -0.00214 -0.01122 -0.01338 2.13904 A8 1.91365 -0.00010 0.00005 0.00107 0.00106 1.91471 A9 1.91365 -0.00010 0.00005 0.00107 0.00106 1.91471 A10 1.91365 -0.00010 0.00005 0.00107 0.00106 1.91471 A11 1.91365 -0.00010 0.00005 0.00107 0.00106 1.91471 A12 1.56762 0.00313 0.00375 0.01487 0.01858 1.58620 A13 1.57398 -0.00313 -0.00375 -0.01487 -0.01858 1.55540 A14 1.57398 -0.00313 -0.00375 -0.01487 -0.01858 1.55540 D1 -1.93458 -0.00107 -0.00147 -0.00694 -0.00845 -1.94303 D2 1.93458 0.00107 0.00147 0.00694 0.00845 1.94303 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.93458 0.00107 0.00147 0.00694 0.00845 1.94303 D5 -1.93458 -0.00107 -0.00147 -0.00694 -0.00845 -1.94303 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.93458 0.00107 0.00147 0.00694 0.00845 1.94303 D8 -1.93458 -0.00107 -0.00147 -0.00694 -0.00845 -1.94303 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.93458 -0.00107 -0.00147 -0.00694 -0.00845 -1.94303 D11 1.93458 0.00107 0.00147 0.00694 0.00845 1.94303 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003591 0.000450 NO RMS Force 0.001891 0.000300 NO Maximum Displacement 0.056493 0.001800 NO RMS Displacement 0.022754 0.001200 NO Predicted change in Energy=-5.156461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.748368 0.000000 0.000000 2 13 0 -1.748368 0.000000 0.000000 3 17 0 2.753479 1.834266 0.000000 4 17 0 2.753479 -1.834266 0.000000 5 17 0 -2.753479 1.834266 0.000000 6 17 0 -2.753479 -1.834266 0.000000 7 35 0 0.000000 0.000000 -1.775501 8 35 0 0.000000 0.000000 1.775501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.496735 0.000000 3 Cl 2.091598 4.861189 0.000000 4 Cl 2.091598 4.861189 3.668533 0.000000 5 Cl 4.861189 2.091598 5.506958 6.617002 0.000000 6 Cl 4.861189 2.091598 6.617002 5.506958 3.668533 7 Br 2.491826 2.491826 3.754808 3.754808 3.754808 8 Br 2.491826 2.491826 3.754808 3.754808 3.754808 6 7 8 6 Cl 0.000000 7 Br 3.754808 0.000000 8 Br 3.754808 3.551003 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.748368 0.000000 0.000000 2 13 0 1.748368 0.000000 0.000000 3 17 0 -2.753479 1.834266 0.000000 4 17 0 -2.753479 -1.834266 0.000000 5 17 0 2.753479 1.834266 0.000000 6 17 0 2.753479 -1.834266 0.000000 7 35 0 0.000000 0.000000 1.775501 8 35 0 0.000000 0.000000 -1.775501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5219884 0.2979732 0.2933126 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.3709463638 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.97D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\Year 3\3rdYearLab\project\ns_isomer3_opt.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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (B2U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B2U) (B3G) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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=33987120. 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) = -2352.40623203 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3978. 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 -0.002174775 0.000000000 0.000000000 2 13 0.002174775 0.000000000 0.000000000 3 17 0.000588298 0.000184823 0.000000000 4 17 0.000588298 -0.000184823 0.000000000 5 17 -0.000588298 0.000184823 0.000000000 6 17 -0.000588298 -0.000184823 0.000000000 7 35 0.000000000 0.000000000 -0.001008934 8 35 0.000000000 0.000000000 0.001008934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174775 RMS 0.000736439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478494 RMS 0.000626551 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.40D-04 DEPred=-5.16D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 8.4853D-01 2.8736D-01 Trust test= 1.05D+00 RLast= 9.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06053 0.06342 0.07577 0.07632 Eigenvalues --- 0.10087 0.12979 0.13682 0.13682 0.13682 Eigenvalues --- 0.13682 0.16696 0.17450 0.21855 0.23021 Eigenvalues --- 0.23021 0.23021 0.26675 RFO step: Lambda=-6.54481906D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.15706. Iteration 1 RMS(Cart)= 0.00621216 RMS(Int)= 0.00002476 Iteration 2 RMS(Cart)= 0.00001876 RMS(Int)= 0.00001377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001377 ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95255 0.00044 -0.00322 0.00293 -0.00029 3.95226 R2 3.95255 0.00044 -0.00322 0.00293 -0.00029 3.95226 R3 4.70887 0.00001 -0.00565 0.00149 -0.00415 4.70471 R4 4.70887 0.00001 -0.00565 0.00149 -0.00415 4.70471 R5 3.95255 0.00044 -0.00322 0.00293 -0.00029 3.95226 R6 3.95255 0.00044 -0.00322 0.00293 -0.00029 3.95226 R7 4.70887 0.00001 -0.00565 0.00149 -0.00415 4.70471 R8 4.70887 0.00001 -0.00565 0.00149 -0.00415 4.70471 A1 2.13904 -0.00079 -0.00210 -0.00543 -0.00754 2.13149 A2 1.91471 -0.00001 0.00017 0.00063 0.00077 1.91548 A3 1.91471 -0.00001 0.00017 0.00063 0.00077 1.91548 A4 1.91471 -0.00001 0.00017 0.00063 0.00077 1.91548 A5 1.91471 -0.00001 0.00017 0.00063 0.00077 1.91548 A6 1.58620 0.00148 0.00292 0.00629 0.00920 1.59539 A7 2.13904 -0.00079 -0.00210 -0.00543 -0.00754 2.13149 A8 1.91471 -0.00001 0.00017 0.00063 0.00077 1.91548 A9 1.91471 -0.00001 0.00017 0.00063 0.00077 1.91548 A10 1.91471 -0.00001 0.00017 0.00063 0.00077 1.91548 A11 1.91471 -0.00001 0.00017 0.00063 0.00077 1.91548 A12 1.58620 0.00148 0.00292 0.00629 0.00920 1.59539 A13 1.55540 -0.00148 -0.00292 -0.00629 -0.00920 1.54620 A14 1.55540 -0.00148 -0.00292 -0.00629 -0.00920 1.54620 D1 -1.94303 -0.00057 -0.00133 -0.00323 -0.00457 -1.94761 D2 1.94303 0.00057 0.00133 0.00323 0.00457 1.94761 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.94303 0.00057 0.00133 0.00323 0.00457 1.94761 D5 -1.94303 -0.00057 -0.00133 -0.00323 -0.00457 -1.94761 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.94303 0.00057 0.00133 0.00323 0.00457 1.94761 D8 -1.94303 -0.00057 -0.00133 -0.00323 -0.00457 -1.94761 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.94303 -0.00057 -0.00133 -0.00323 -0.00457 -1.94761 D11 1.94303 0.00057 0.00133 0.00323 0.00457 1.94761 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001478 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.018366 0.001800 NO RMS Displacement 0.006212 0.001200 NO Predicted change in Energy=-4.366385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.738649 0.000000 0.000000 2 13 0 -1.738649 0.000000 0.000000 3 17 0 2.750596 1.830328 0.000000 4 17 0 2.750596 -1.830328 0.000000 5 17 0 -2.750596 1.830328 0.000000 6 17 0 -2.750596 -1.830328 0.000000 7 35 0 0.000000 0.000000 -1.781949 8 35 0 0.000000 0.000000 1.781949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.477298 0.000000 3 Cl 2.091444 4.848032 0.000000 4 Cl 2.091444 4.848032 3.660655 0.000000 5 Cl 4.848032 2.091444 5.501192 6.607837 0.000000 6 Cl 4.848032 2.091444 6.607837 5.501192 3.660655 7 Br 2.489627 2.489627 3.753827 3.753827 3.753827 8 Br 2.489627 2.489627 3.753827 3.753827 3.753827 6 7 8 6 Cl 0.000000 7 Br 3.753827 0.000000 8 Br 3.753827 3.563898 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.738649 0.000000 0.000000 2 13 0 1.738649 0.000000 0.000000 3 17 0 -2.750596 1.830328 0.000000 4 17 0 -2.750596 -1.830328 0.000000 5 17 0 2.750596 1.830328 0.000000 6 17 0 2.750596 -1.830328 0.000000 7 35 0 0.000000 0.000000 1.781949 8 35 0 0.000000 0.000000 -1.781949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5211264 0.2990430 0.2933855 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.1702195845 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.84D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\Year 3\3rdYearLab\project\ns_isomer3_opt.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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40629138 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.001171255 0.000000000 0.000000000 2 13 0.001171255 0.000000000 0.000000000 3 17 0.000471663 0.000442102 0.000000000 4 17 0.000471663 -0.000442102 0.000000000 5 17 -0.000471663 0.000442102 0.000000000 6 17 -0.000471663 -0.000442102 0.000000000 7 35 0.000000000 0.000000000 -0.000533089 8 35 0.000000000 0.000000000 0.000533089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171255 RMS 0.000455692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615120 RMS 0.000322893 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.93D-05 DEPred=-4.37D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 8.4853D-01 7.9015D-02 Trust test= 1.36D+00 RLast= 2.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05972 0.06053 0.07554 0.07662 Eigenvalues --- 0.09366 0.09950 0.13817 0.13817 0.13817 Eigenvalues --- 0.13817 0.16568 0.17383 0.22778 0.23021 Eigenvalues --- 0.23021 0.23021 0.24220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.90059423D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60276 -0.60276 Iteration 1 RMS(Cart)= 0.00346198 RMS(Int)= 0.00001282 Iteration 2 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000937 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000937 ClnCor: largest displacement from symmetrization is 2.97D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95226 0.00062 -0.00018 0.00290 0.00272 3.95498 R2 3.95226 0.00062 -0.00018 0.00290 0.00272 3.95498 R3 4.70471 0.00011 -0.00250 0.00181 -0.00069 4.70402 R4 4.70471 0.00011 -0.00250 0.00181 -0.00069 4.70402 R5 3.95226 0.00062 -0.00018 0.00290 0.00272 3.95498 R6 3.95226 0.00062 -0.00018 0.00290 0.00272 3.95498 R7 4.70471 0.00011 -0.00250 0.00181 -0.00069 4.70402 R8 4.70471 0.00011 -0.00250 0.00181 -0.00069 4.70402 A1 2.13149 -0.00037 -0.00455 -0.00083 -0.00538 2.12611 A2 1.91548 0.00002 0.00047 0.00022 0.00067 1.91615 A3 1.91548 0.00002 0.00047 0.00022 0.00067 1.91615 A4 1.91548 0.00002 0.00047 0.00022 0.00067 1.91615 A5 1.91548 0.00002 0.00047 0.00022 0.00067 1.91615 A6 1.59539 0.00056 0.00554 0.00029 0.00582 1.60122 A7 2.13149 -0.00037 -0.00455 -0.00083 -0.00538 2.12611 A8 1.91548 0.00002 0.00047 0.00022 0.00067 1.91615 A9 1.91548 0.00002 0.00047 0.00022 0.00067 1.91615 A10 1.91548 0.00002 0.00047 0.00022 0.00067 1.91615 A11 1.91548 0.00002 0.00047 0.00022 0.00067 1.91615 A12 1.59539 0.00056 0.00554 0.00029 0.00582 1.60122 A13 1.54620 -0.00056 -0.00554 -0.00029 -0.00582 1.54038 A14 1.54620 -0.00056 -0.00554 -0.00029 -0.00582 1.54038 D1 -1.94761 -0.00024 -0.00276 -0.00038 -0.00315 -1.95076 D2 1.94761 0.00024 0.00276 0.00038 0.00315 1.95076 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.94761 0.00024 0.00276 0.00038 0.00315 1.95076 D5 -1.94761 -0.00024 -0.00276 -0.00038 -0.00315 -1.95076 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.94761 0.00024 0.00276 0.00038 0.00315 1.95076 D8 -1.94761 -0.00024 -0.00276 -0.00038 -0.00315 -1.95076 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.94761 -0.00024 -0.00276 -0.00038 -0.00315 -1.95076 D11 1.94761 0.00024 0.00276 0.00038 0.00315 1.95076 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.010302 0.001800 NO RMS Displacement 0.003462 0.001200 NO Predicted change in Energy=-1.476964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733198 0.000000 0.000000 2 13 0 -1.733198 0.000000 0.000000 3 17 0 2.750768 1.828855 0.000000 4 17 0 2.750768 -1.828855 0.000000 5 17 0 -2.750768 1.828855 0.000000 6 17 0 -2.750768 -1.828855 0.000000 7 35 0 0.000000 0.000000 -1.786740 8 35 0 0.000000 0.000000 1.786740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466395 0.000000 3 Cl 2.092883 4.842587 0.000000 4 Cl 2.092883 4.842587 3.657709 0.000000 5 Cl 4.842587 2.092883 5.501535 6.606491 0.000000 6 Cl 4.842587 2.092883 6.606491 5.501535 3.657709 7 Br 2.489259 2.489259 3.755512 3.755512 3.755512 8 Br 2.489259 2.489259 3.755512 3.755512 3.755512 6 7 8 6 Cl 0.000000 7 Br 3.755512 0.000000 8 Br 3.755512 3.573480 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733198 0.000000 0.000000 2 13 0 1.733198 0.000000 0.000000 3 17 0 -2.750768 1.828855 0.000000 4 17 0 -2.750768 -1.828855 0.000000 5 17 0 2.750768 1.828855 0.000000 6 17 0 2.750768 -1.828855 0.000000 7 35 0 0.000000 0.000000 1.786740 8 35 0 0.000000 0.000000 -1.786740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200836 0.2993340 0.2930776 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.2107574866 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.78D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\Year 3\3rdYearLab\project\ns_isomer3_opt.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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40630743 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000188767 0.000000000 0.000000000 2 13 0.000188767 0.000000000 0.000000000 3 17 0.000118830 0.000148638 0.000000000 4 17 0.000118830 -0.000148638 0.000000000 5 17 -0.000118830 0.000148638 0.000000000 6 17 -0.000118830 -0.000148638 0.000000000 7 35 0.000000000 0.000000000 -0.000013376 8 35 0.000000000 0.000000000 0.000013376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188767 RMS 0.000094973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187662 RMS 0.000068872 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.61D-05 DEPred=-1.48D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 8.4853D-01 5.2661D-02 Trust test= 1.09D+00 RLast= 1.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05695 0.06053 0.07538 0.07680 Eigenvalues --- 0.09170 0.09861 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16484 0.17338 0.19963 0.23021 Eigenvalues --- 0.23021 0.23021 0.23285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.70505183D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32367 -0.51121 0.18753 Iteration 1 RMS(Cart)= 0.00053607 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000258 ClnCor: largest displacement from symmetrization is 1.61D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95498 0.00019 0.00094 0.00009 0.00103 3.95600 R2 3.95498 0.00019 0.00094 0.00009 0.00103 3.95600 R3 4.70402 0.00002 0.00055 -0.00039 0.00017 4.70419 R4 4.70402 0.00002 0.00055 -0.00039 0.00017 4.70419 R5 3.95498 0.00019 0.00094 0.00009 0.00103 3.95600 R6 3.95498 0.00019 0.00094 0.00009 0.00103 3.95600 R7 4.70402 0.00002 0.00055 -0.00039 0.00017 4.70419 R8 4.70402 0.00002 0.00055 -0.00039 0.00017 4.70419 A1 2.12611 -0.00006 -0.00033 -0.00023 -0.00056 2.12555 A2 1.91615 0.00002 0.00007 0.00010 0.00017 1.91632 A3 1.91615 0.00002 0.00007 0.00010 0.00017 1.91632 A4 1.91615 0.00002 0.00007 0.00010 0.00017 1.91632 A5 1.91615 0.00002 0.00007 0.00010 0.00017 1.91632 A6 1.60122 -0.00003 0.00016 -0.00012 0.00004 1.60126 A7 2.12611 -0.00006 -0.00033 -0.00023 -0.00056 2.12555 A8 1.91615 0.00002 0.00007 0.00010 0.00017 1.91632 A9 1.91615 0.00002 0.00007 0.00010 0.00017 1.91632 A10 1.91615 0.00002 0.00007 0.00010 0.00017 1.91632 A11 1.91615 0.00002 0.00007 0.00010 0.00017 1.91632 A12 1.60122 -0.00003 0.00016 -0.00012 0.00004 1.60126 A13 1.54038 0.00003 -0.00016 0.00012 -0.00004 1.54034 A14 1.54038 0.00003 -0.00016 0.00012 -0.00004 1.54034 D1 -1.95076 -0.00002 -0.00016 -0.00007 -0.00023 -1.95099 D2 1.95076 0.00002 0.00016 0.00007 0.00023 1.95099 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95076 0.00002 0.00016 0.00007 0.00023 1.95099 D5 -1.95076 -0.00002 -0.00016 -0.00007 -0.00023 -1.95099 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95076 0.00002 0.00016 0.00007 0.00023 1.95099 D8 -1.95076 -0.00002 -0.00016 -0.00007 -0.00023 -1.95099 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95076 -0.00002 -0.00016 -0.00007 -0.00023 -1.95099 D11 1.95076 0.00002 0.00016 0.00007 0.00023 1.95099 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.001515 0.001800 YES RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-4.330989D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0929 -DE/DX = 0.0002 ! ! R2 R(1,4) 2.0929 -DE/DX = 0.0002 ! ! R3 R(1,7) 2.4893 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4893 -DE/DX = 0.0 ! ! R5 R(2,5) 2.0929 -DE/DX = 0.0002 ! ! R6 R(2,6) 2.0929 -DE/DX = 0.0002 ! ! R7 R(2,7) 2.4893 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4893 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.8171 -DE/DX = -0.0001 ! ! A2 A(3,1,7) 109.7873 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.7873 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.7873 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.7873 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.7429 -DE/DX = 0.0 ! ! A7 A(5,2,6) 121.8171 -DE/DX = -0.0001 ! ! A8 A(5,2,7) 109.7873 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.7873 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.7873 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.7873 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.7429 -DE/DX = 0.0 ! ! A13 A(1,7,2) 88.2571 -DE/DX = 0.0 ! ! A14 A(1,8,2) 88.2571 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -111.7703 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) 111.7703 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 111.7703 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) -111.7703 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) 111.7703 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -111.7703 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) -111.7703 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 111.7703 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733198 0.000000 0.000000 2 13 0 -1.733198 0.000000 0.000000 3 17 0 2.750768 1.828855 0.000000 4 17 0 2.750768 -1.828855 0.000000 5 17 0 -2.750768 1.828855 0.000000 6 17 0 -2.750768 -1.828855 0.000000 7 35 0 0.000000 0.000000 -1.786740 8 35 0 0.000000 0.000000 1.786740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466395 0.000000 3 Cl 2.092883 4.842587 0.000000 4 Cl 2.092883 4.842587 3.657709 0.000000 5 Cl 4.842587 2.092883 5.501535 6.606491 0.000000 6 Cl 4.842587 2.092883 6.606491 5.501535 3.657709 7 Br 2.489259 2.489259 3.755512 3.755512 3.755512 8 Br 2.489259 2.489259 3.755512 3.755512 3.755512 6 7 8 6 Cl 0.000000 7 Br 3.755512 0.000000 8 Br 3.755512 3.573480 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733198 0.000000 0.000000 2 13 0 1.733198 0.000000 0.000000 3 17 0 -2.750768 1.828855 0.000000 4 17 0 -2.750768 -1.828855 0.000000 5 17 0 2.750768 1.828855 0.000000 6 17 0 2.750768 -1.828855 0.000000 7 35 0 0.000000 0.000000 1.786740 8 35 0 0.000000 0.000000 -1.786740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200836 0.2993340 0.2930776 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15893 Alpha occ. eigenvalues -- -56.15893 -9.47115 -9.47113 -9.47111 -9.47110 Alpha occ. eigenvalues -- -7.23078 -7.23078 -7.23076 -7.23076 -7.22608 Alpha occ. eigenvalues -- -7.22607 -7.22605 -7.22605 -7.22589 -7.22587 Alpha occ. eigenvalues -- -7.22587 -7.22586 -4.24805 -4.24804 -2.80215 Alpha occ. eigenvalues -- -2.80215 -2.80133 -2.80132 -2.79915 -2.79914 Alpha occ. eigenvalues -- -0.85444 -0.84208 -0.83153 -0.83140 -0.83022 Alpha occ. eigenvalues -- -0.82351 -0.49392 -0.48449 -0.43054 -0.42573 Alpha occ. eigenvalues -- -0.41815 -0.40565 -0.40313 -0.38050 -0.37060 Alpha occ. eigenvalues -- -0.36915 -0.35837 -0.35661 -0.35473 -0.34947 Alpha occ. eigenvalues -- -0.34689 -0.34244 -0.33786 -0.33500 Alpha virt. eigenvalues -- -0.06849 -0.06227 -0.03007 0.01472 0.01666 Alpha virt. eigenvalues -- 0.02766 0.02937 0.04735 0.08952 0.11972 Alpha virt. eigenvalues -- 0.13538 0.14953 0.16263 0.17932 0.18197 Alpha virt. eigenvalues -- 0.21443 0.32016 0.32834 0.32967 0.33793 Alpha virt. eigenvalues -- 0.34036 0.34107 0.34783 0.41251 0.43200 Alpha virt. eigenvalues -- 0.43436 0.43560 0.45080 0.45501 0.46112 Alpha virt. eigenvalues -- 0.48460 0.50146 0.50690 0.53944 0.55150 Alpha virt. eigenvalues -- 0.56005 0.57316 0.59713 0.60588 0.61074 Alpha virt. eigenvalues -- 0.61905 0.62555 0.62903 0.64021 0.67449 Alpha virt. eigenvalues -- 0.68178 0.68428 0.79565 0.84942 0.84999 Alpha virt. eigenvalues -- 0.85077 0.85217 0.85302 0.85404 0.85559 Alpha virt. eigenvalues -- 0.86538 0.89351 0.90301 0.91717 0.92672 Alpha virt. eigenvalues -- 0.94988 0.95405 0.99000 1.01993 1.20512 Alpha virt. eigenvalues -- 1.21301 1.27191 1.27725 19.05634 19.81384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303670 -0.036950 0.412498 0.412498 -0.004219 -0.004219 2 Al -0.036950 11.303670 -0.004219 -0.004219 0.412498 0.412498 3 Cl 0.412498 -0.004219 16.827656 -0.017270 0.000048 -0.000001 4 Cl 0.412498 -0.004219 -0.017270 16.827656 -0.000001 0.000048 5 Cl -0.004219 0.412498 0.000048 -0.000001 16.827656 -0.017270 6 Cl -0.004219 0.412498 -0.000001 0.000048 -0.017270 16.827656 7 Br 0.213388 0.213388 -0.017862 -0.017862 -0.017862 -0.017862 8 Br 0.213388 0.213388 -0.017862 -0.017862 -0.017862 -0.017862 7 8 1 Al 0.213388 0.213388 2 Al 0.213388 0.213388 3 Cl -0.017862 -0.017862 4 Cl -0.017862 -0.017862 5 Cl -0.017862 -0.017862 6 Cl -0.017862 -0.017862 7 Br 6.815933 -0.047290 8 Br -0.047290 6.815933 Mulliken charges: 1 1 Al 0.489947 2 Al 0.489947 3 Cl -0.182988 4 Cl -0.182988 5 Cl -0.182988 6 Cl -0.182988 7 Br -0.123971 8 Br -0.123971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.489947 2 Al 0.489947 3 Cl -0.182988 4 Cl -0.182988 5 Cl -0.182988 6 Cl -0.182988 7 Br -0.123971 8 Br -0.123971 Electronic spatial extent (au): = 3336.4903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.6587 YY= -114.1561 ZZ= -104.1885 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3242 YY= -2.8217 ZZ= 7.1459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2987.9957 YYYY= -1154.8982 ZZZZ= -708.6799 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -709.6485 XXZZ= -579.8633 YYZZ= -317.4838 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.502107574866D+02 E-N=-7.085101253866D+03 KE= 2.329849718431D+03 Symmetry AG KE= 6.165043280792D+02 Symmetry B1G KE= 4.348503502497D+02 Symmetry B2G KE= 6.651115765959D+01 Symmetry B3G KE= 4.698315833369D+01 Symmetry AU KE= 4.561547789564D+01 Symmetry B1U KE= 6.739558709258D+01 Symmetry B2U KE= 4.361656615790D+02 Symmetry B3U KE= 6.158239975410D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|Gen|Al2Br2Cl4|NS3012|17-Oct -2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Isomer 3 Optimisation||0,1|Al,1.7331975237,0.,0.|Al,-1.7331975237,0.,0.|Cl,2 .7507676054,1.8288546542,0.|Cl,2.7507676054,-1.8288546542,0.|Cl,-2.750 7676054,1.8288546542,0.|Cl,-2.7507676054,-1.8288546542,0.|Br,0.,0.,-1. 7867398083|Br,0.,0.,1.7867398083||Version=EM64W-G09RevD.01|State=1-AG| HF=-2352.4063074|RMSD=8.605e-009|RMSF=9.497e-005|Dipole=0.,0.,0.|Quadr upole=-3.2149597,-2.0978379,5.3127976,0.,0.,0.|PG=D02H [C2(Al1.Al1),C2 "(Br1.Br1),SG"(Cl4)]||@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 17:25:03 2014.