Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2728. 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 12-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\isomer 4\S O_AL2BR2CL4_ISOMER_4_OPTI_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity gfinput integral=grid=ultrafin e pseudo=read ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- SO Al2Br2Cl4 opti P2 isomer 4 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 2.62641 2.29945 Cl 0. -2.62641 2.29945 Br 0. -2.75508 -1.51127 Br 0. 2.75508 -1.51127 Cl 1.62715 0. 0.45896 Cl -1.62715 0. 0.45896 Al 0. 1.62308 0.46166 Al 0. -1.62308 0.46166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0938 estimate D2E/DX2 ! ! R2 R(2,8) 2.0938 estimate D2E/DX2 ! ! R3 R(3,8) 2.2746 estimate D2E/DX2 ! ! R4 R(4,7) 2.2746 estimate D2E/DX2 ! ! R5 R(5,7) 2.2983 estimate D2E/DX2 ! ! R6 R(5,8) 2.2983 estimate D2E/DX2 ! ! R7 R(6,7) 2.2983 estimate D2E/DX2 ! ! R8 R(6,8) 2.2983 estimate D2E/DX2 ! ! A1 A(7,5,8) 89.8564 estimate D2E/DX2 ! ! A2 A(7,6,8) 89.8564 estimate D2E/DX2 ! ! A3 A(1,7,4) 121.5223 estimate D2E/DX2 ! ! A4 A(1,7,5) 109.8426 estimate D2E/DX2 ! ! A5 A(1,7,6) 109.8426 estimate D2E/DX2 ! ! A6 A(4,7,5) 110.5145 estimate D2E/DX2 ! ! A7 A(4,7,6) 110.5145 estimate D2E/DX2 ! ! A8 A(5,7,6) 90.1434 estimate D2E/DX2 ! ! A9 A(2,8,3) 121.5223 estimate D2E/DX2 ! ! A10 A(2,8,5) 109.8426 estimate D2E/DX2 ! ! A11 A(2,8,6) 109.8426 estimate D2E/DX2 ! ! A12 A(3,8,5) 110.5145 estimate D2E/DX2 ! ! A13 A(3,8,6) 110.5145 estimate D2E/DX2 ! ! A14 A(5,8,6) 90.1434 estimate D2E/DX2 ! ! D1 D(8,5,7,1) 111.0742 estimate D2E/DX2 ! ! D2 D(8,5,7,4) -112.1657 estimate D2E/DX2 ! ! D3 D(8,5,7,6) -0.1345 estimate D2E/DX2 ! ! D4 D(7,5,8,2) -111.0742 estimate D2E/DX2 ! ! D5 D(7,5,8,3) 112.1657 estimate D2E/DX2 ! ! D6 D(7,5,8,6) 0.1345 estimate D2E/DX2 ! ! D7 D(8,6,7,1) -111.0742 estimate D2E/DX2 ! ! D8 D(8,6,7,4) 112.1657 estimate D2E/DX2 ! ! D9 D(8,6,7,5) 0.1345 estimate D2E/DX2 ! ! D10 D(7,6,8,2) 111.0742 estimate D2E/DX2 ! ! D11 D(7,6,8,3) -112.1657 estimate D2E/DX2 ! ! D12 D(7,6,8,5) -0.1345 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.626413 2.299454 2 17 0 0.000000 -2.626413 2.299454 3 35 0 0.000000 -2.755082 -1.511272 4 35 0 0.000000 2.755082 -1.511272 5 17 0 1.627155 0.000000 0.458957 6 17 0 -1.627155 0.000000 0.458957 7 13 0 0.000000 1.623084 0.461655 8 13 0 0.000000 -1.623084 0.461655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.252826 0.000000 3 Br 6.594097 3.812897 0.000000 4 Br 3.812897 6.594097 5.510164 0.000000 5 Cl 3.596263 3.596263 3.757647 3.757647 0.000000 6 Cl 3.596263 3.596263 3.757647 3.757647 3.254310 7 Al 2.093842 4.629874 4.802164 2.274612 2.298269 8 Al 4.629874 2.093842 2.274612 4.802164 2.298269 6 7 8 6 Cl 0.000000 7 Al 2.298269 0.000000 8 Al 2.298269 3.246168 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),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 17 0 0.000000 2.626413 2.299454 2 17 0 0.000000 -2.626413 2.299454 3 35 0 0.000000 -2.755082 -1.511272 4 35 0 0.000000 2.755082 -1.511272 5 17 0 1.627155 0.000000 0.458957 6 17 0 -1.627155 0.000000 0.458957 7 13 0 0.000000 1.623084 0.461655 8 13 0 0.000000 -1.623084 0.461655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5373698 0.2517055 0.1960393 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 17 No pseudopotential on this center. 2 17 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 13 No pseudopotential on this center. 8 13 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 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 0.1398310000D+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 **** 8 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 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 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 825.7928846566 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= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41627818 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59179-101.59177-101.53727-101.53726 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52751 -9.52746 -9.47102 -9.47100 Alpha occ. eigenvalues -- -7.28549 -7.28547 -7.28460 -7.28459 -7.28118 Alpha occ. eigenvalues -- -7.28114 -7.23064 -7.23064 -7.22598 -7.22597 Alpha occ. eigenvalues -- -7.22576 -7.22576 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91061 -0.88770 -0.83721 -0.83565 -0.78016 Alpha occ. eigenvalues -- -0.77943 -0.51121 -0.50840 -0.46388 -0.43572 Alpha occ. eigenvalues -- -0.42588 -0.41229 -0.41196 -0.40138 -0.38673 Alpha occ. eigenvalues -- -0.37255 -0.35488 -0.35257 -0.35063 -0.34942 Alpha occ. eigenvalues -- -0.32291 -0.32279 -0.31972 -0.31907 Alpha virt. eigenvalues -- -0.06383 -0.04771 -0.03208 0.01406 0.01940 Alpha virt. eigenvalues -- 0.02802 0.03042 0.05138 0.08360 0.11550 Alpha virt. eigenvalues -- 0.13389 0.14619 0.14931 0.17130 0.18199 Alpha virt. eigenvalues -- 0.19685 0.27901 0.32845 0.33008 0.33488 Alpha virt. eigenvalues -- 0.33668 0.34864 0.37537 0.37709 0.37831 Alpha virt. eigenvalues -- 0.40939 0.43201 0.43772 0.47864 0.47931 Alpha virt. eigenvalues -- 0.50567 0.51297 0.52099 0.53696 0.54152 Alpha virt. eigenvalues -- 0.54386 0.55272 0.55298 0.58691 0.61783 Alpha virt. eigenvalues -- 0.61978 0.63133 0.64126 0.65059 0.65102 Alpha virt. eigenvalues -- 0.66683 0.69220 0.73965 0.79889 0.80717 Alpha virt. eigenvalues -- 0.81576 0.84436 0.84529 0.85542 0.85677 Alpha virt. eigenvalues -- 0.85758 0.86040 0.89708 0.95227 0.95317 Alpha virt. eigenvalues -- 0.97367 0.97530 1.05768 1.06496 1.09197 Alpha virt. eigenvalues -- 1.14460 1.25505 1.25839 19.16112 19.51543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823547 0.000022 -0.000003 -0.017270 -0.018420 -0.018420 2 Cl 0.000022 16.823547 -0.017270 -0.000003 -0.018420 -0.018420 3 Br -0.000003 -0.017270 6.755263 0.000004 -0.018071 -0.018071 4 Br -0.017270 -0.000003 0.000004 6.755263 -0.018071 -0.018071 5 Cl -0.018420 -0.018420 -0.018071 -0.018071 16.884405 -0.050083 6 Cl -0.018420 -0.018420 -0.018071 -0.018071 -0.050083 16.884405 7 Al 0.420082 -0.004517 -0.002278 0.449275 0.199027 0.199027 8 Al -0.004517 0.420082 0.449275 -0.002278 0.199027 0.199027 7 8 1 Cl 0.420082 -0.004517 2 Cl -0.004517 0.420082 3 Br -0.002278 0.449275 4 Br 0.449275 -0.002278 5 Cl 0.199027 0.199027 6 Cl 0.199027 0.199027 7 Al 11.289793 -0.043676 8 Al -0.043676 11.289793 Mulliken charges: 1 1 Cl -0.185021 2 Cl -0.185021 3 Br -0.148849 4 Br -0.148849 5 Cl -0.159394 6 Cl -0.159394 7 Al 0.493265 8 Al 0.493265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.185021 2 Cl -0.185021 3 Br -0.148849 4 Br -0.148849 5 Cl -0.159394 6 Cl -0.159394 7 Al 0.493265 8 Al 0.493265 Electronic spatial extent (au): = 2833.1376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1783 Tot= 0.1783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9112 YY= -116.8524 ZZ= -114.5019 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5106 YY= -5.4305 ZZ= -3.0801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.2662 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7732 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.9689 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.3542 YYYY= -3096.2584 ZZZZ= -1428.7583 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.5442 XXZZ= -330.6192 YYZZ= -767.7877 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.257928846566D+02 E-N=-7.235012941530D+03 KE= 2.329922725612D+03 Symmetry A1 KE= 1.052370904319D+03 Symmetry A2 KE= 1.119186809574D+02 Symmetry B1 KE= 4.820989057849D+02 Symmetry B2 KE= 6.835342345507D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 17 0.000000000 0.000025765 0.000004021 2 17 0.000000000 -0.000025765 0.000004021 3 35 0.000000000 -0.000012060 -0.000007083 4 35 0.000000000 0.000012060 -0.000007083 5 17 0.000050044 0.000000000 -0.000041337 6 17 -0.000050044 0.000000000 -0.000041337 7 13 0.000000000 -0.000043378 0.000044399 8 13 0.000000000 0.000043378 0.000044399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050044 RMS 0.000027297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037423 RMS 0.000022375 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.10143 0.11443 0.11443 0.13513 Eigenvalues --- 0.13513 0.13583 0.13583 0.14725 0.14725 Eigenvalues --- 0.14880 0.15705 0.16095 0.16761 0.18100 Eigenvalues --- 0.25000 0.25734 0.25734 RFO step: Lambda=-4.96576529D-07 EMin= 2.30011892D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00422137 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 ClnCor: largest displacement from symmetrization is 3.34D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95679 0.00002 0.00000 0.00006 0.00006 3.95685 R2 3.95679 0.00002 0.00000 0.00006 0.00006 3.95685 R3 4.29839 0.00001 0.00000 0.00011 0.00011 4.29850 R4 4.29839 0.00001 0.00000 0.00011 0.00011 4.29850 R5 4.34310 0.00002 0.00000 0.00011 0.00011 4.34321 R6 4.34310 0.00002 0.00000 0.00011 0.00011 4.34321 R7 4.34310 0.00002 0.00000 0.00011 0.00011 4.34321 R8 4.34310 0.00002 0.00000 0.00011 0.00011 4.34321 A1 1.56829 -0.00004 0.00000 -0.00018 -0.00019 1.56810 A2 1.56829 -0.00004 0.00000 -0.00018 -0.00019 1.56810 A3 2.12097 -0.00003 0.00000 -0.00018 -0.00018 2.12078 A4 1.91712 0.00002 0.00000 0.00015 0.00015 1.91727 A5 1.91712 0.00002 0.00000 0.00015 0.00015 1.91727 A6 1.92884 -0.00002 0.00000 -0.00009 -0.00009 1.92875 A7 1.92884 -0.00002 0.00000 -0.00009 -0.00009 1.92875 A8 1.57330 0.00004 0.00000 0.00018 0.00017 1.57347 A9 2.12097 -0.00003 0.00000 -0.00018 -0.00018 2.12078 A10 1.91712 0.00002 0.00000 0.00015 0.00015 1.91727 A11 1.91712 0.00002 0.00000 0.00015 0.00015 1.91727 A12 1.92884 -0.00002 0.00000 -0.00009 -0.00009 1.92875 A13 1.92884 -0.00002 0.00000 -0.00009 -0.00009 1.92875 A14 1.57330 0.00004 0.00000 0.00018 0.00017 1.57347 D1 1.93861 0.00002 0.00000 -0.00368 -0.00368 1.93494 D2 -1.95766 -0.00002 0.00000 -0.00388 -0.00388 -1.96154 D3 -0.00235 -0.00003 0.00000 -0.00393 -0.00393 -0.00627 D4 -1.93861 -0.00002 0.00000 0.00368 0.00368 -1.93494 D5 1.95766 0.00002 0.00000 0.00388 0.00388 1.96154 D6 0.00235 0.00003 0.00000 0.00393 0.00393 0.00627 D7 -1.93861 -0.00002 0.00000 0.00368 0.00368 -1.93494 D8 1.95766 0.00002 0.00000 0.00388 0.00388 1.96154 D9 0.00235 0.00003 0.00000 0.00393 0.00393 0.00627 D10 1.93861 0.00002 0.00000 -0.00368 -0.00368 1.93494 D11 -1.95766 -0.00002 0.00000 -0.00388 -0.00388 -1.96154 D12 -0.00235 -0.00003 0.00000 -0.00393 -0.00393 -0.00627 Item Value Threshold Converged? Maximum Force 0.000037 0.000015 NO RMS Force 0.000022 0.000010 NO Maximum Displacement 0.009851 0.000060 NO RMS Displacement 0.004222 0.000040 NO Predicted change in Energy=-2.481514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.621711 2.301733 2 17 0 0.000000 -2.621711 2.301733 3 35 0 0.000000 -2.760295 -1.508527 4 35 0 0.000000 2.760295 -1.508527 5 17 0 1.627334 0.000000 0.454190 6 17 0 -1.627334 0.000000 0.454190 7 13 0 0.000000 1.622971 0.461399 8 13 0 0.000000 -1.622971 0.461399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.243422 0.000000 3 Br 6.594245 3.812779 0.000000 4 Br 3.812779 6.594245 5.520589 0.000000 5 Cl 3.596526 3.596526 3.757619 3.757619 0.000000 6 Cl 3.596526 3.596526 3.757619 3.757619 3.254669 7 Al 2.093875 4.626462 4.805583 2.274668 2.298326 8 Al 4.626462 2.093875 2.274668 4.805583 2.298326 6 7 8 6 Cl 0.000000 7 Al 2.298326 0.000000 8 Al 2.298326 3.245941 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),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 17 0 0.000000 2.621711 2.301118 2 17 0 0.000000 -2.621711 2.301118 3 35 0 0.000000 -2.760295 -1.509142 4 35 0 0.000000 2.760295 -1.509142 5 17 0 1.627334 0.000000 0.453575 6 17 0 -1.627334 0.000000 0.453575 7 13 0 0.000000 1.622971 0.460784 8 13 0 0.000000 -1.622971 0.460784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378402 0.2513508 0.1958927 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 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 825.8367724869 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= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\isomer 4\SO_AL2BR2CL4_ISOMER_4_OPTI_2.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) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) 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) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (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) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41627845 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 17 0.000000000 0.000011311 -0.000003620 2 17 0.000000000 -0.000011311 -0.000003620 3 35 0.000000000 -0.000002572 0.000000462 4 35 0.000000000 0.000002572 0.000000462 5 17 0.000014501 0.000000000 -0.000011220 6 17 -0.000014501 0.000000000 -0.000011220 7 13 0.000000000 -0.000023547 0.000014379 8 13 0.000000000 0.000023547 0.000014379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023547 RMS 0.000010187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016251 RMS 0.000009302 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.64D-07 DEPred=-2.48D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.33D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00243 0.10140 0.11428 0.11443 0.13516 Eigenvalues --- 0.13516 0.13585 0.13585 0.14383 0.14725 Eigenvalues --- 0.14880 0.15060 0.15705 0.16460 0.18100 Eigenvalues --- 0.24687 0.25726 0.25734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.46637192D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06727 -0.06727 Iteration 1 RMS(Cart)= 0.00008028 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.78D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95685 0.00000 0.00000 0.00001 0.00001 3.95686 R2 3.95685 0.00000 0.00000 0.00001 0.00001 3.95686 R3 4.29850 0.00000 0.00001 0.00000 0.00001 4.29851 R4 4.29850 0.00000 0.00001 0.00000 0.00001 4.29851 R5 4.34321 0.00000 0.00001 0.00001 0.00002 4.34322 R6 4.34321 0.00000 0.00001 0.00001 0.00002 4.34322 R7 4.34321 0.00000 0.00001 0.00001 0.00002 4.34322 R8 4.34321 0.00000 0.00001 0.00001 0.00002 4.34322 A1 1.56810 -0.00002 -0.00001 -0.00008 -0.00009 1.56801 A2 1.56810 -0.00002 -0.00001 -0.00008 -0.00009 1.56801 A3 2.12078 -0.00001 -0.00001 -0.00009 -0.00010 2.12068 A4 1.91727 0.00001 0.00001 0.00007 0.00008 1.91734 A5 1.91727 0.00001 0.00001 0.00007 0.00008 1.91734 A6 1.92875 -0.00001 -0.00001 -0.00004 -0.00004 1.92871 A7 1.92875 -0.00001 -0.00001 -0.00004 -0.00004 1.92871 A8 1.57347 0.00002 0.00001 0.00008 0.00009 1.57356 A9 2.12078 -0.00001 -0.00001 -0.00009 -0.00010 2.12068 A10 1.91727 0.00001 0.00001 0.00007 0.00008 1.91734 A11 1.91727 0.00001 0.00001 0.00007 0.00008 1.91734 A12 1.92875 -0.00001 -0.00001 -0.00004 -0.00004 1.92871 A13 1.92875 -0.00001 -0.00001 -0.00004 -0.00004 1.92871 A14 1.57347 0.00002 0.00001 0.00008 0.00009 1.57356 D1 1.93494 0.00001 -0.00025 0.00026 0.00002 1.93495 D2 -1.96154 0.00000 -0.00026 0.00016 -0.00010 -1.96164 D3 -0.00627 -0.00001 -0.00026 0.00015 -0.00011 -0.00639 D4 -1.93494 -0.00001 0.00025 -0.00026 -0.00002 -1.93495 D5 1.96154 0.00000 0.00026 -0.00016 0.00010 1.96164 D6 0.00627 0.00001 0.00026 -0.00015 0.00011 0.00639 D7 -1.93494 -0.00001 0.00025 -0.00026 -0.00002 -1.93495 D8 1.96154 0.00000 0.00026 -0.00016 0.00010 1.96164 D9 0.00627 0.00001 0.00026 -0.00015 0.00011 0.00639 D10 1.93494 0.00001 -0.00025 0.00026 0.00002 1.93495 D11 -1.96154 0.00000 -0.00026 0.00016 -0.00010 -1.96164 D12 -0.00627 -0.00001 -0.00026 0.00015 -0.00011 -0.00639 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.000178 0.000060 NO RMS Displacement 0.000080 0.000040 NO Predicted change in Energy=-9.611721D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.621763 2.301712 2 17 0 0.000000 -2.621763 2.301712 3 35 0 0.000000 -2.760310 -1.508449 4 35 0 0.000000 2.760310 -1.508449 5 17 0 1.627414 0.000000 0.454096 6 17 0 -1.627414 0.000000 0.454096 7 13 0 0.000000 1.622903 0.461436 8 13 0 0.000000 -1.622903 0.461436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.243526 0.000000 3 Br 6.594243 3.812679 0.000000 4 Br 3.812679 6.594243 5.520621 0.000000 5 Cl 3.596638 3.596638 3.757575 3.757575 0.000000 6 Cl 3.596638 3.596638 3.757575 3.757575 3.254828 7 Al 2.093881 4.626424 4.805518 2.274674 2.298335 8 Al 4.626424 2.093881 2.274674 4.805518 2.298335 6 7 8 6 Cl 0.000000 7 Al 2.298335 0.000000 8 Al 2.298335 3.245805 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),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 17 0 0.000000 2.621763 2.301081 2 17 0 0.000000 -2.621763 2.301081 3 35 0 0.000000 -2.760310 -1.509079 4 35 0 0.000000 2.760310 -1.509079 5 17 0 1.627414 0.000000 0.453466 6 17 0 -1.627414 0.000000 0.453466 7 13 0 0.000000 1.622903 0.460806 8 13 0 0.000000 -1.622903 0.460806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378570 0.2513460 0.1958947 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 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 825.8309220862 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= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\isomer 4\SO_AL2BR2CL4_ISOMER_4_OPTI_2.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) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) 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) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (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) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41627846 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 17 0.000000000 0.000005076 -0.000003466 2 17 0.000000000 -0.000005076 -0.000003466 3 35 0.000000000 -0.000001606 -0.000000502 4 35 0.000000000 0.000001606 -0.000000502 5 17 0.000001211 0.000000000 -0.000005347 6 17 -0.000001211 0.000000000 -0.000005347 7 13 0.000000000 -0.000012903 0.000009315 8 13 0.000000000 0.000012903 0.000009315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012903 RMS 0.000005196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006936 RMS 0.000004161 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.37D-08 DEPred=-9.61D-09 R= 1.43D+00 Trust test= 1.43D+00 RLast= 4.24D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00265 0.07797 0.10139 0.11443 0.11535 Eigenvalues --- 0.13518 0.13518 0.13586 0.13586 0.14725 Eigenvalues --- 0.14880 0.15111 0.15705 0.16437 0.18099 Eigenvalues --- 0.25146 0.25734 0.25883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.88310 -0.93744 0.05434 Iteration 1 RMS(Cart)= 0.00023165 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.76D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95686 0.00000 0.00001 -0.00001 0.00000 3.95686 R2 3.95686 0.00000 0.00001 -0.00001 0.00000 3.95686 R3 4.29851 0.00000 0.00000 0.00002 0.00002 4.29854 R4 4.29851 0.00000 0.00000 0.00002 0.00002 4.29854 R5 4.34322 0.00000 0.00001 -0.00003 -0.00002 4.34321 R6 4.34322 0.00000 0.00001 -0.00003 -0.00002 4.34321 R7 4.34322 0.00000 0.00001 -0.00003 -0.00002 4.34321 R8 4.34322 0.00000 0.00001 -0.00003 -0.00002 4.34321 A1 1.56801 0.00000 -0.00007 0.00001 -0.00006 1.56795 A2 1.56801 0.00000 -0.00007 0.00001 -0.00006 1.56795 A3 2.12068 -0.00001 -0.00008 -0.00001 -0.00010 2.12058 A4 1.91734 0.00001 0.00006 0.00002 0.00008 1.91742 A5 1.91734 0.00001 0.00006 0.00002 0.00008 1.91742 A6 1.92871 0.00000 -0.00003 -0.00001 -0.00004 1.92867 A7 1.92871 0.00000 -0.00003 -0.00001 -0.00004 1.92867 A8 1.57356 0.00000 0.00007 -0.00001 0.00006 1.57362 A9 2.12068 -0.00001 -0.00008 -0.00001 -0.00010 2.12058 A10 1.91734 0.00001 0.00006 0.00002 0.00008 1.91742 A11 1.91734 0.00001 0.00006 0.00002 0.00008 1.91742 A12 1.92871 0.00000 -0.00003 -0.00001 -0.00004 1.92867 A13 1.92871 0.00000 -0.00003 -0.00001 -0.00004 1.92867 A14 1.57356 0.00000 0.00007 -0.00001 0.00006 1.57362 D1 1.93495 0.00001 0.00021 0.00001 0.00022 1.93518 D2 -1.96164 0.00000 0.00012 0.00000 0.00013 -1.96151 D3 -0.00639 0.00000 0.00011 -0.00001 0.00010 -0.00628 D4 -1.93495 -0.00001 -0.00021 -0.00001 -0.00022 -1.93518 D5 1.96164 0.00000 -0.00012 0.00000 -0.00013 1.96151 D6 0.00639 0.00000 -0.00011 0.00001 -0.00010 0.00628 D7 -1.93495 -0.00001 -0.00021 -0.00001 -0.00022 -1.93518 D8 1.96164 0.00000 -0.00012 0.00000 -0.00013 1.96151 D9 0.00639 0.00000 -0.00011 0.00001 -0.00010 0.00628 D10 1.93495 0.00001 0.00021 0.00001 0.00022 1.93518 D11 -1.96164 0.00000 0.00012 0.00000 0.00013 -1.96151 D12 -0.00639 0.00000 0.00011 -0.00001 0.00010 -0.00628 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000627 0.000060 NO RMS Displacement 0.000232 0.000040 NO Predicted change in Energy=-3.955560D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.622095 2.301559 2 17 0 0.000000 -2.622095 2.301559 3 35 0 0.000000 -2.760035 -1.508532 4 35 0 0.000000 2.760035 -1.508532 5 17 0 1.627456 0.000000 0.454273 6 17 0 -1.627456 0.000000 0.454273 7 13 0 0.000000 1.622847 0.461495 8 13 0 0.000000 -1.622847 0.461495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.244189 0.000000 3 Br 6.594249 3.812587 0.000000 4 Br 3.812587 6.594249 5.520071 0.000000 5 Cl 3.596729 3.596729 3.757528 3.757528 0.000000 6 Cl 3.596729 3.596729 3.757528 3.757528 3.254912 7 Al 2.093880 4.626594 4.805275 2.274687 2.298325 8 Al 4.626594 2.093880 2.274687 4.805275 2.298325 6 7 8 6 Cl 0.000000 7 Al 2.298325 0.000000 8 Al 2.298325 3.245695 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),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 17 0 0.000000 2.622095 2.300950 2 17 0 0.000000 -2.622095 2.300950 3 35 0 0.000000 -2.760035 -1.509141 4 35 0 0.000000 2.760035 -1.509141 5 17 0 1.627456 0.000000 0.453664 6 17 0 -1.627456 0.000000 0.453664 7 13 0 0.000000 1.622847 0.460885 8 13 0 0.000000 -1.622847 0.460885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378494 0.2513607 0.1959041 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 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 825.8245601059 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= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\isomer 4\SO_AL2BR2CL4_ISOMER_4_OPTI_2.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) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) 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) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (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) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41627846 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 17 0.000000000 0.000000414 -0.000001451 2 17 0.000000000 -0.000000414 -0.000001451 3 35 0.000000000 -0.000000173 0.000000212 4 35 0.000000000 0.000000173 0.000000212 5 17 -0.000004219 0.000000000 -0.000000899 6 17 0.000004219 0.000000000 -0.000000899 7 13 0.000000000 -0.000001475 0.000002139 8 13 0.000000000 0.000001475 0.000002139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004219 RMS 0.000001520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002291 RMS 0.000001243 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= -4.43D-09 DEPred=-3.96D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.11D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00234 0.06931 0.10138 0.11443 0.11525 Eigenvalues --- 0.13519 0.13519 0.13586 0.13587 0.14725 Eigenvalues --- 0.14879 0.15243 0.15705 0.16477 0.18099 Eigenvalues --- 0.25636 0.25734 0.26739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.20054354D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.73435 -1.35541 0.65468 -0.03361 Iteration 1 RMS(Cart)= 0.00003610 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.42D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95686 0.00000 -0.00001 0.00000 -0.00001 3.95685 R2 3.95686 0.00000 -0.00001 0.00000 -0.00001 3.95685 R3 4.29854 0.00000 0.00001 -0.00001 0.00000 4.29854 R4 4.29854 0.00000 0.00001 -0.00001 0.00000 4.29854 R5 4.34321 0.00000 -0.00002 0.00000 -0.00002 4.34318 R6 4.34321 0.00000 -0.00002 0.00000 -0.00002 4.34318 R7 4.34321 0.00000 -0.00002 0.00000 -0.00002 4.34318 R8 4.34321 0.00000 -0.00002 0.00000 -0.00002 4.34318 A1 1.56795 0.00000 0.00001 0.00000 0.00001 1.56796 A2 1.56795 0.00000 0.00001 0.00000 0.00001 1.56796 A3 2.12058 0.00000 -0.00001 0.00000 -0.00002 2.12056 A4 1.91742 0.00000 0.00001 0.00000 0.00002 1.91744 A5 1.91742 0.00000 0.00001 0.00000 0.00002 1.91744 A6 1.92867 0.00000 0.00000 0.00000 0.00000 1.92866 A7 1.92867 0.00000 0.00000 0.00000 0.00000 1.92866 A8 1.57362 0.00000 -0.00001 0.00000 -0.00001 1.57361 A9 2.12058 0.00000 -0.00001 0.00000 -0.00002 2.12056 A10 1.91742 0.00000 0.00001 0.00000 0.00002 1.91744 A11 1.91742 0.00000 0.00001 0.00000 0.00002 1.91744 A12 1.92867 0.00000 0.00000 0.00000 0.00000 1.92866 A13 1.92867 0.00000 0.00000 0.00000 0.00000 1.92866 A14 1.57362 0.00000 -0.00001 0.00000 -0.00001 1.57361 D1 1.93518 0.00000 0.00003 0.00000 0.00003 1.93520 D2 -1.96151 0.00000 0.00002 0.00000 0.00002 -1.96149 D3 -0.00628 0.00000 0.00001 0.00000 0.00001 -0.00627 D4 -1.93518 0.00000 -0.00003 0.00000 -0.00003 -1.93520 D5 1.96151 0.00000 -0.00002 0.00000 -0.00002 1.96149 D6 0.00628 0.00000 -0.00001 0.00000 -0.00001 0.00627 D7 -1.93518 0.00000 -0.00003 0.00000 -0.00003 -1.93520 D8 1.96151 0.00000 -0.00002 0.00000 -0.00002 1.96149 D9 0.00628 0.00000 -0.00001 0.00000 -0.00001 0.00627 D10 1.93518 0.00000 0.00003 0.00000 0.00003 1.93520 D11 -1.96151 0.00000 0.00002 0.00000 0.00002 -1.96149 D12 -0.00628 0.00000 0.00001 0.00000 0.00001 -0.00627 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000113 0.000060 NO RMS Displacement 0.000036 0.000040 YES Predicted change in Energy=-1.010928D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.622154 2.301534 2 17 0 0.000000 -2.622154 2.301534 3 35 0 0.000000 -2.760003 -1.508540 4 35 0 0.000000 2.760003 -1.508540 5 17 0 1.627440 0.000000 0.454296 6 17 0 -1.627440 0.000000 0.454296 7 13 0 0.000000 1.622848 0.461505 8 13 0 0.000000 -1.622848 0.461505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.244309 0.000000 3 Br 6.594261 3.812567 0.000000 4 Br 3.812567 6.594261 5.520006 0.000000 5 Cl 3.596740 3.596740 3.757513 3.757513 0.000000 6 Cl 3.596740 3.596740 3.757513 3.757513 3.254879 7 Al 2.093876 4.626635 4.805254 2.274687 2.298314 8 Al 4.626635 2.093876 2.274687 4.805254 2.298314 6 7 8 6 Cl 0.000000 7 Al 2.298314 0.000000 8 Al 2.298314 3.245697 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),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 17 0 0.000000 2.622154 2.300927 2 17 0 0.000000 -2.622154 2.300927 3 35 0 0.000000 -2.760003 -1.509147 4 35 0 0.000000 2.760003 -1.509147 5 17 0 1.627440 0.000000 0.453689 6 17 0 -1.627440 0.000000 0.453689 7 13 0 0.000000 1.622848 0.460898 8 13 0 0.000000 -1.622848 0.460898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378529 0.2513619 0.1959048 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 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 825.8250733546 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= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\isomer 4\SO_AL2BR2CL4_ISOMER_4_OPTI_2.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) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) 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) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (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) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41627846 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 17 0.000000000 0.000000219 -0.000000120 2 17 0.000000000 -0.000000219 -0.000000120 3 35 0.000000000 -0.000000369 -0.000000207 4 35 0.000000000 0.000000369 -0.000000207 5 17 -0.000000590 0.000000000 -0.000000021 6 17 0.000000590 0.000000000 -0.000000021 7 13 0.000000000 0.000000004 0.000000348 8 13 0.000000000 -0.000000004 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000590 RMS 0.000000243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000813 RMS 0.000000348 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= -3.67D-10 DEPred=-1.01D-10 R= 3.63D+00 Trust test= 3.63D+00 RLast= 9.81D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00240 0.06394 0.10138 0.11443 0.11691 Eigenvalues --- 0.12462 0.13519 0.13519 0.13586 0.13586 Eigenvalues --- 0.14725 0.14879 0.15705 0.16184 0.18099 Eigenvalues --- 0.20012 0.25734 0.25809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.04190104D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.07315 0.03495 -0.21415 0.11247 -0.00642 Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.66D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95685 0.00000 0.00000 0.00000 0.00000 3.95685 R2 3.95685 0.00000 0.00000 0.00000 0.00000 3.95685 R3 4.29854 0.00000 0.00000 0.00000 0.00000 4.29854 R4 4.29854 0.00000 0.00000 0.00000 0.00000 4.29854 R5 4.34318 0.00000 0.00000 0.00000 0.00000 4.34318 R6 4.34318 0.00000 0.00000 0.00000 0.00000 4.34318 R7 4.34318 0.00000 0.00000 0.00000 0.00000 4.34318 R8 4.34318 0.00000 0.00000 0.00000 0.00000 4.34318 A1 1.56796 0.00000 0.00000 0.00000 0.00000 1.56797 A2 1.56796 0.00000 0.00000 0.00000 0.00000 1.56797 A3 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A4 1.91744 0.00000 0.00000 0.00000 0.00000 1.91745 A5 1.91744 0.00000 0.00000 0.00000 0.00000 1.91745 A6 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A7 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A8 1.57361 0.00000 0.00000 0.00000 0.00000 1.57361 A9 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A10 1.91744 0.00000 0.00000 0.00000 0.00000 1.91745 A11 1.91744 0.00000 0.00000 0.00000 0.00000 1.91745 A12 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A13 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A14 1.57361 0.00000 0.00000 0.00000 0.00000 1.57361 D1 1.93520 0.00000 0.00000 0.00000 0.00000 1.93521 D2 -1.96149 0.00000 0.00000 0.00000 0.00000 -1.96149 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 -1.93520 0.00000 0.00000 0.00000 0.00000 -1.93521 D5 1.96149 0.00000 0.00000 0.00000 0.00000 1.96149 D6 0.00627 0.00000 0.00000 0.00000 0.00000 0.00627 D7 -1.93520 0.00000 0.00000 0.00000 0.00000 -1.93521 D8 1.96149 0.00000 0.00000 0.00000 0.00000 1.96149 D9 0.00627 0.00000 0.00000 0.00000 0.00000 0.00627 D10 1.93520 0.00000 0.00000 0.00000 0.00000 1.93521 D11 -1.96149 0.00000 0.00000 0.00000 0.00000 -1.96149 D12 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000020 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-1.388735D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0939 -DE/DX = 0.0 ! ! R2 R(2,8) 2.0939 -DE/DX = 0.0 ! ! R3 R(3,8) 2.2747 -DE/DX = 0.0 ! ! R4 R(4,7) 2.2747 -DE/DX = 0.0 ! ! R5 R(5,7) 2.2983 -DE/DX = 0.0 ! ! R6 R(5,8) 2.2983 -DE/DX = 0.0 ! ! R7 R(6,7) 2.2983 -DE/DX = 0.0 ! ! R8 R(6,8) 2.2983 -DE/DX = 0.0 ! ! A1 A(7,5,8) 89.8376 -DE/DX = 0.0 ! ! A2 A(7,6,8) 89.8376 -DE/DX = 0.0 ! ! A3 A(1,7,4) 121.4994 -DE/DX = 0.0 ! ! A4 A(1,7,5) 109.8614 -DE/DX = 0.0 ! ! A5 A(1,7,6) 109.8614 -DE/DX = 0.0 ! ! A6 A(4,7,5) 110.5042 -DE/DX = 0.0 ! ! A7 A(4,7,6) 110.5042 -DE/DX = 0.0 ! ! A8 A(5,7,6) 90.1613 -DE/DX = 0.0 ! ! A9 A(2,8,3) 121.4994 -DE/DX = 0.0 ! ! A10 A(2,8,5) 109.8614 -DE/DX = 0.0 ! ! A11 A(2,8,6) 109.8614 -DE/DX = 0.0 ! ! A12 A(3,8,5) 110.5042 -DE/DX = 0.0 ! ! A13 A(3,8,6) 110.5042 -DE/DX = 0.0 ! ! A14 A(5,8,6) 90.1613 -DE/DX = 0.0 ! ! D1 D(8,5,7,1) 110.8791 -DE/DX = 0.0 ! ! D2 D(8,5,7,4) -112.3852 -DE/DX = 0.0 ! ! D3 D(8,5,7,6) -0.3594 -DE/DX = 0.0 ! ! D4 D(7,5,8,2) -110.8791 -DE/DX = 0.0 ! ! D5 D(7,5,8,3) 112.3852 -DE/DX = 0.0 ! ! D6 D(7,5,8,6) 0.3594 -DE/DX = 0.0 ! ! D7 D(8,6,7,1) -110.8791 -DE/DX = 0.0 ! ! D8 D(8,6,7,4) 112.3852 -DE/DX = 0.0 ! ! D9 D(8,6,7,5) 0.3594 -DE/DX = 0.0 ! ! D10 D(7,6,8,2) 110.8791 -DE/DX = 0.0 ! ! D11 D(7,6,8,3) -112.3852 -DE/DX = 0.0 ! ! D12 D(7,6,8,5) -0.3594 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.622154 2.301534 2 17 0 0.000000 -2.622154 2.301534 3 35 0 0.000000 -2.760003 -1.508540 4 35 0 0.000000 2.760003 -1.508540 5 17 0 1.627440 0.000000 0.454296 6 17 0 -1.627440 0.000000 0.454296 7 13 0 0.000000 1.622848 0.461505 8 13 0 0.000000 -1.622848 0.461505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.244309 0.000000 3 Br 6.594261 3.812567 0.000000 4 Br 3.812567 6.594261 5.520006 0.000000 5 Cl 3.596740 3.596740 3.757513 3.757513 0.000000 6 Cl 3.596740 3.596740 3.757513 3.757513 3.254879 7 Al 2.093876 4.626635 4.805254 2.274687 2.298314 8 Al 4.626635 2.093876 2.274687 4.805254 2.298314 6 7 8 6 Cl 0.000000 7 Al 2.298314 0.000000 8 Al 2.298314 3.245697 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),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 17 0 0.000000 2.622154 2.300927 2 17 0 0.000000 -2.622154 2.300927 3 35 0 0.000000 -2.760003 -1.509147 4 35 0 0.000000 2.760003 -1.509147 5 17 0 1.627440 0.000000 0.453689 6 17 0 -1.627440 0.000000 0.453689 7 13 0 0.000000 1.622848 0.460898 8 13 0 0.000000 -1.622848 0.460898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378529 0.2513619 0.1959048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53728-101.53727 -56.16351 Alpha occ. eigenvalues -- -56.16349 -9.52755 -9.52749 -9.47103 -9.47101 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28464 -7.28464 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23065 -7.23065 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22577 -4.25134 -4.25132 -2.80533 Alpha occ. eigenvalues -- -2.80533 -2.80454 -2.80451 -2.80283 -2.80282 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83722 -0.83566 -0.78014 Alpha occ. eigenvalues -- -0.77941 -0.51120 -0.50844 -0.46390 -0.43576 Alpha occ. eigenvalues -- -0.42584 -0.41237 -0.41200 -0.40141 -0.38669 Alpha occ. eigenvalues -- -0.37257 -0.35486 -0.35258 -0.35065 -0.34942 Alpha occ. eigenvalues -- -0.32292 -0.32276 -0.31971 -0.31904 Alpha virt. eigenvalues -- -0.06384 -0.04775 -0.03207 0.01409 0.01941 Alpha virt. eigenvalues -- 0.02803 0.03027 0.05135 0.08360 0.11547 Alpha virt. eigenvalues -- 0.13388 0.14620 0.14930 0.17125 0.18201 Alpha virt. eigenvalues -- 0.19685 0.27900 0.32838 0.33001 0.33490 Alpha virt. eigenvalues -- 0.33674 0.34868 0.37529 0.37707 0.37832 Alpha virt. eigenvalues -- 0.40935 0.43207 0.43773 0.47858 0.47933 Alpha virt. eigenvalues -- 0.50570 0.51292 0.52094 0.53699 0.54154 Alpha virt. eigenvalues -- 0.54393 0.55274 0.55290 0.58695 0.61776 Alpha virt. eigenvalues -- 0.61980 0.63119 0.64137 0.65058 0.65090 Alpha virt. eigenvalues -- 0.66691 0.69198 0.74002 0.79891 0.80707 Alpha virt. eigenvalues -- 0.81569 0.84439 0.84527 0.85541 0.85674 Alpha virt. eigenvalues -- 0.85762 0.86036 0.89701 0.95223 0.95319 Alpha virt. eigenvalues -- 0.97359 0.97530 1.05754 1.06502 1.09193 Alpha virt. eigenvalues -- 1.14454 1.25498 1.25839 19.15998 19.51554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823572 0.000022 -0.000003 -0.017286 -0.018400 -0.018400 2 Cl 0.000022 16.823572 -0.017286 -0.000003 -0.018400 -0.018400 3 Br -0.000003 -0.017286 6.755321 0.000004 -0.018079 -0.018079 4 Br -0.017286 -0.000003 0.000004 6.755321 -0.018079 -0.018079 5 Cl -0.018400 -0.018400 -0.018079 -0.018079 16.884289 -0.050027 6 Cl -0.018400 -0.018400 -0.018079 -0.018079 -0.050027 16.884289 7 Al 0.420032 -0.004519 -0.002304 0.449321 0.199011 0.199011 8 Al -0.004519 0.420032 0.449321 -0.002304 0.199011 0.199011 7 8 1 Cl 0.420032 -0.004519 2 Cl -0.004519 0.420032 3 Br -0.002304 0.449321 4 Br 0.449321 -0.002304 5 Cl 0.199011 0.199011 6 Cl 0.199011 0.199011 7 Al 11.289910 -0.043703 8 Al -0.043703 11.289910 Mulliken charges: 1 1 Cl -0.185018 2 Cl -0.185018 3 Br -0.148897 4 Br -0.148897 5 Cl -0.159326 6 Cl -0.159326 7 Al 0.493241 8 Al 0.493241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.185018 2 Cl -0.185018 3 Br -0.148897 4 Br -0.148897 5 Cl -0.159326 6 Cl -0.159326 7 Al 0.493241 8 Al 0.493241 Electronic spatial extent (au): = 2831.6881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1732 Tot= 0.1732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9092 YY= -116.8671 ZZ= -114.5067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5185 YY= -5.4395 ZZ= -3.0791 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.1275 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7354 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8612 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4606 YYYY= -3097.8711 ZZZZ= -1427.8847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.8338 XXZZ= -330.4908 YYZZ= -767.8015 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258250733546D+02 E-N=-7.235075300530D+03 KE= 2.329922266483D+03 Symmetry A1 KE= 1.052370616082D+03 Symmetry A2 KE= 1.119185624622D+02 Symmetry B1 KE= 4.820986261831D+02 Symmetry B2 KE= 6.835344617560D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP85|FOpt|RB3LYP|Gen|Al2Br2Cl4|SO1612|12-D ec-2014|0||# opt=tight b3lyp/gen geom=connectivity gfinput integral=gr id=ultrafine pseudo=read||SO Al2Br2Cl4 opti P2 isomer 4||0,1|Cl,0.,2.6 221543124,2.3015335602|Cl,0.,-2.6221543124,2.3015335602|Br,0.,-2.76000 32297,-1.5085403516|Br,0.,2.7600032297,-1.5085403516|Cl,1.6274395958,0 .,0.4542959716|Cl,-1.6274395958,0.,0.4542959716|Al,0.,1.6228482559,0.4 615052699|Al,0.,-1.6228482559,0.4615052699||Version=EM64W-G09RevD.01|S tate=1-A1|HF=-2352.4162785|RMSD=6.707e-009|RMSF=2.434e-007|Dipole=0.,0 .,0.0681446|Quadrupole=6.3333031,-4.0441033,-2.2891998,0.,0.,0.|PG=C02 V [SGV(Al2Br2Cl2),SGV'(Cl2)]||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 5 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 23:54:17 2014.