Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3752. 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 04-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\ELM_ISOMER_1_f req.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput pseudo=read opt(maxcycle=50 ) ---------------------------------------------------------------------- 1/6=50,14=-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; 1/6=50,14=-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; 1/6=50,14=-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 1 freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.62293 0.46258 -0.00004 Al -1.62294 0.46258 0.00004 Cl 0.00003 0.46314 -1.62708 Cl -0.00002 0.46314 1.62706 Cl 2.63109 2.29773 0.00002 Cl -2.63108 2.29774 -0.00001 Br 2.75066 -1.51282 0.00001 Br -2.75067 -1.51281 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 estimate D2E/DX2 ! ! R2 R(1,4) 2.2981 estimate D2E/DX2 ! ! R3 R(1,5) 2.0938 estimate D2E/DX2 ! ! R4 R(1,7) 2.2746 estimate D2E/DX2 ! ! R5 R(2,3) 2.2982 estimate D2E/DX2 ! ! R6 R(2,4) 2.2981 estimate D2E/DX2 ! ! R7 R(2,6) 2.0938 estimate D2E/DX2 ! ! R8 R(2,8) 2.2746 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.1461 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.8668 estimate D2E/DX2 ! ! A3 A(3,1,7) 110.5088 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.8646 estimate D2E/DX2 ! ! A5 A(4,1,7) 110.5069 estimate D2E/DX2 ! ! A6 A(5,1,7) 121.4958 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.1454 estimate D2E/DX2 ! ! A8 A(3,2,6) 109.8643 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.5071 estimate D2E/DX2 ! ! A10 A(4,2,6) 109.8668 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.5091 estimate D2E/DX2 ! ! A12 A(6,2,8) 121.4962 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8539 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.8546 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0278 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -111.2646 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 111.9954 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0278 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 111.2667 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -111.9972 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0278 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 111.2663 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -111.9972 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0278 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -111.2641 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 111.9953 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622933 0.462583 -0.000037 2 13 0 -1.622939 0.462584 0.000040 3 17 0 0.000031 0.463143 -1.627077 4 17 0 -0.000017 0.463139 1.627062 5 17 0 2.631093 2.297733 0.000018 6 17 0 -2.631083 2.297741 -0.000009 7 35 0 2.750663 -1.512817 0.000010 8 35 0 -2.750673 -1.512811 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Cl 2.298058 2.298160 0.000000 4 Cl 2.298134 2.298059 3.254139 0.000000 5 Cl 2.093839 4.632986 3.596616 3.596630 0.000000 6 Cl 4.632975 2.093838 3.596646 3.596614 5.262176 7 Br 2.274638 4.799021 3.757367 3.757385 3.812426 8 Br 4.799022 2.274636 3.757409 3.757372 6.594213 6 7 8 6 Cl 0.000000 7 Br 6.594205 0.000000 8 Br 3.812428 5.501336 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622933 0.462583 0.000037 2 13 0 1.622939 0.462584 -0.000040 3 17 0 -0.000031 0.463143 1.627077 4 17 0 0.000017 0.463139 -1.627062 5 17 0 -2.631093 2.297733 -0.000018 6 17 0 2.631083 2.297741 0.000009 7 35 0 -2.750663 -1.512817 -0.000010 8 35 0 2.750673 -1.512811 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5370967 0.2519768 0.1961644 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.7386970848 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 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. 1 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= 5.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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 canonical form, NReq=31230093. 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) = -2352.41626573 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59182-101.59179-101.53729-101.53728 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47104 -9.47102 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23066 -7.23066 -7.22600 -7.22599 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83723 -0.83567 -0.78013 Alpha occ. eigenvalues -- -0.77940 -0.51124 -0.50844 -0.46393 -0.43573 Alpha occ. eigenvalues -- -0.42593 -0.41232 -0.41197 -0.40142 -0.38673 Alpha occ. eigenvalues -- -0.37253 -0.35492 -0.35258 -0.35065 -0.34944 Alpha occ. eigenvalues -- -0.32288 -0.32276 -0.31968 -0.31906 Alpha virt. eigenvalues -- -0.06380 -0.04769 -0.03208 0.01411 0.01942 Alpha virt. eigenvalues -- 0.02803 0.03044 0.05133 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13395 0.14619 0.14931 0.17136 0.18194 Alpha virt. eigenvalues -- 0.19682 0.27898 0.32847 0.33011 0.33485 Alpha virt. eigenvalues -- 0.33662 0.34859 0.37536 0.37717 0.37826 Alpha virt. eigenvalues -- 0.40940 0.43194 0.43771 0.47873 0.47931 Alpha virt. eigenvalues -- 0.50550 0.51309 0.52098 0.53691 0.54150 Alpha virt. eigenvalues -- 0.54377 0.55274 0.55303 0.58690 0.61791 Alpha virt. eigenvalues -- 0.61979 0.63147 0.64125 0.65071 0.65101 Alpha virt. eigenvalues -- 0.66651 0.69241 0.73925 0.79883 0.80722 Alpha virt. eigenvalues -- 0.81575 0.84436 0.84528 0.85538 0.85675 Alpha virt. eigenvalues -- 0.85750 0.86048 0.89710 0.95229 0.95315 Alpha virt. eigenvalues -- 0.97374 0.97519 1.05781 1.06504 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25506 1.25830 19.16212 19.51568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289963 -0.043783 0.199088 0.199055 0.420139 -0.004531 2 Al -0.043783 11.289961 0.199049 0.199087 -0.004531 0.420139 3 Cl 0.199088 0.199049 16.884122 -0.050100 -0.018398 -0.018397 4 Cl 0.199055 0.199087 -0.050100 16.884107 -0.018397 -0.018398 5 Cl 0.420139 -0.004531 -0.018398 -0.018397 16.823442 0.000022 6 Cl -0.004531 0.420139 -0.018397 -0.018398 0.000022 16.823438 7 Br 0.449263 -0.002273 -0.018079 -0.018078 -0.017297 -0.000003 8 Br -0.002273 0.449264 -0.018078 -0.018079 -0.000003 -0.017297 7 8 1 Al 0.449263 -0.002273 2 Al -0.002273 0.449264 3 Cl -0.018079 -0.018078 4 Cl -0.018078 -0.018079 5 Cl -0.017297 -0.000003 6 Cl -0.000003 -0.017297 7 Br 6.755374 0.000004 8 Br 0.000004 6.755368 Mulliken charges: 1 1 Al 0.493080 2 Al 0.493088 3 Cl -0.159207 4 Cl -0.159196 5 Cl -0.184976 6 Cl -0.184973 7 Br -0.148910 8 Br -0.148905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493080 2 Al 0.493088 3 Cl -0.159207 4 Cl -0.159196 5 Cl -0.184976 6 Cl -0.184973 7 Br -0.148910 8 Br -0.148905 Electronic spatial extent (au): = 2834.6501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1879 Z= -0.0001 Tot= 0.1879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8630 YY= -114.4943 ZZ= -102.9070 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4416 YY= -3.0728 ZZ= 8.5144 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -115.3528 ZZZ= -0.0003 XYY= 0.0006 XXY= -38.0461 XXZ= 0.0000 XZZ= 0.0002 YZZ= -32.7989 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3095.5243 YYYY= -1429.0904 ZZZZ= -521.2830 XXXY= -0.0001 XXXZ= -0.0002 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= 0.0016 ZZZY= 0.0001 XXYY= -767.7708 XXZZ= -572.4034 YYZZ= -330.6614 XXYZ= 0.0001 YYXZ= 0.0014 ZZXY= 0.0000 N-N= 8.257386970848D+02 E-N=-7.234903661308D+03 KE= 2.329923322760D+03 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000000048 0.000025158 0.000003139 2 13 0.000002922 0.000025430 -0.000006067 3 17 -0.000005857 -0.000032726 -0.000000875 4 17 0.000003100 -0.000032701 0.000003778 5 17 -0.000004808 0.000002778 -0.000000044 6 17 0.000004663 0.000002867 0.000000067 7 35 0.000010079 0.000004661 -0.000000007 8 35 -0.000010052 0.000004533 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032726 RMS 0.000012649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022774 RMS 0.000012186 Search for a local minimum. Step number 1 out of a maximum of 50 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 0.10141 0.11442 0.11442 0.13516 Eigenvalues --- 0.13516 0.13583 0.13583 0.14729 0.14732 Eigenvalues --- 0.14883 0.15711 0.16094 0.16757 0.18101 Eigenvalues --- 0.25000 0.25734 0.25734 RFO step: Lambda=-2.08872958D-06 EMin= 2.30000508D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00982660 RMS(Int)= 0.00003109 Iteration 2 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34270 0.00001 0.00000 0.00004 0.00004 4.34274 R2 4.34284 0.00000 0.00000 0.00000 0.00000 4.34285 R3 3.95678 0.00000 0.00000 0.00000 0.00000 3.95678 R4 4.29844 0.00000 0.00000 0.00001 0.00001 4.29845 R5 4.34289 0.00000 0.00000 -0.00002 -0.00002 4.34288 R6 4.34270 0.00001 0.00000 0.00004 0.00004 4.34274 R7 3.95678 0.00000 0.00000 0.00000 0.00000 3.95678 R8 4.29844 0.00000 0.00000 0.00001 0.00001 4.29845 A1 1.57335 0.00000 0.00000 0.00000 -0.00002 1.57333 A2 1.91754 0.00000 0.00000 0.00000 0.00001 1.91754 A3 1.92874 0.00000 0.00000 0.00002 0.00002 1.92877 A4 1.91750 0.00000 0.00000 0.00000 0.00001 1.91751 A5 1.92871 0.00000 0.00000 0.00002 0.00002 1.92873 A6 2.12050 -0.00001 0.00000 -0.00004 -0.00004 2.12047 A7 1.57333 0.00000 0.00000 0.00000 -0.00001 1.57332 A8 1.91749 0.00000 0.00000 0.00000 0.00001 1.91750 A9 1.92871 0.00000 0.00000 0.00002 0.00002 1.92873 A10 1.91754 0.00000 0.00000 0.00000 0.00001 1.91754 A11 1.92875 0.00000 0.00000 0.00002 0.00002 1.92877 A12 2.12051 -0.00001 0.00000 -0.00004 -0.00004 2.12047 A13 1.56825 0.00000 0.00000 0.00001 -0.00002 1.56823 A14 1.56826 0.00000 0.00000 0.00000 -0.00002 1.56824 D1 -0.00049 0.00002 0.00000 0.00868 0.00868 0.00820 D2 -1.94193 0.00002 0.00000 0.00868 0.00868 -1.93325 D3 1.95469 0.00002 0.00000 0.00871 0.00870 1.96339 D4 0.00049 -0.00002 0.00000 -0.00868 -0.00868 -0.00820 D5 1.94197 -0.00002 0.00000 -0.00868 -0.00868 1.93329 D6 -1.95472 -0.00002 0.00000 -0.00871 -0.00870 -1.96342 D7 0.00049 -0.00002 0.00000 -0.00868 -0.00868 -0.00820 D8 1.94196 -0.00002 0.00000 -0.00868 -0.00868 1.93328 D9 -1.95472 -0.00002 0.00000 -0.00871 -0.00870 -1.96342 D10 -0.00049 0.00002 0.00000 0.00868 0.00868 0.00820 D11 -1.94192 0.00002 0.00000 0.00867 0.00868 -1.93325 D12 1.95469 0.00002 0.00000 0.00871 0.00870 1.96339 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.023005 0.001800 NO RMS Displacement 0.009826 0.001200 NO Predicted change in Energy=-1.044138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622925 0.461788 -0.000033 2 13 0 -1.622929 0.461790 0.000035 3 17 0 0.000017 0.452372 -1.627066 4 17 0 -0.000009 0.452368 1.627059 5 17 0 2.619796 2.303094 0.000017 6 17 0 -2.619786 2.303103 -0.000012 7 35 0 2.762837 -1.506613 0.000011 8 35 0 -2.762844 -1.506607 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245854 0.000000 3 Cl 2.298077 2.298151 0.000000 4 Cl 2.298136 2.298079 3.254125 0.000000 5 Cl 2.093839 4.625053 3.596640 3.596641 0.000000 6 Cl 4.625045 2.093838 3.596648 3.596639 5.239582 7 Br 2.274643 4.807239 3.757416 3.757420 3.812392 8 Br 4.807239 2.274641 3.757432 3.757419 6.594440 6 7 8 6 Cl 0.000000 7 Br 6.594435 0.000000 8 Br 3.812394 5.525681 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622925 0.460388 0.000032 2 13 0 1.622929 0.460388 -0.000035 3 17 0 -0.000016 0.450971 1.627066 4 17 0 0.000009 0.450967 -1.627059 5 17 0 -2.619795 2.301695 -0.000018 6 17 0 2.619788 2.301701 0.000012 7 35 0 -2.762838 -1.508013 -0.000011 8 35 0 2.762843 -1.508009 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381820 0.2511702 0.1958189 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8932696293 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 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. 1 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= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\ELM_ISOMER_1_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 canonical form, NReq=31230093. 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) = -2352.41626680 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0097 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000004146 -0.000018421 0.000002843 2 13 0.000005978 -0.000018239 -0.000004398 3 17 -0.000003597 0.000011880 -0.000000425 4 17 0.000002027 0.000011888 0.000001917 5 17 -0.000002705 0.000003777 -0.000000249 6 17 0.000002519 0.000003905 0.000000289 7 35 0.000005242 0.000002686 -0.000000198 8 35 -0.000005318 0.000002523 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018421 RMS 0.000006978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010622 RMS 0.000006177 Search for a local minimum. Step number 2 out of a maximum of 50 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= -1.08D-06 DEPred=-1.04D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 5.0454D-01 9.0293D-02 Trust test= 1.03D+00 RLast= 3.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00223 0.10140 0.11442 0.11442 0.13516 Eigenvalues --- 0.13516 0.13583 0.13583 0.14729 0.14732 Eigenvalues --- 0.14883 0.15711 0.16085 0.16806 0.18101 Eigenvalues --- 0.25003 0.25734 0.25734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.24191622D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03194 -0.03194 Iteration 1 RMS(Cart)= 0.00040730 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34274 0.00000 0.00000 0.00001 0.00001 4.34275 R2 4.34285 0.00000 0.00000 -0.00001 -0.00001 4.34284 R3 3.95678 0.00000 0.00000 0.00001 0.00001 3.95679 R4 4.29845 0.00000 0.00000 0.00000 0.00000 4.29845 R5 4.34288 0.00000 0.00000 -0.00002 -0.00002 4.34285 R6 4.34274 0.00000 0.00000 0.00001 0.00001 4.34275 R7 3.95678 0.00000 0.00000 0.00001 0.00001 3.95679 R8 4.29845 0.00000 0.00000 0.00000 0.00000 4.29845 A1 1.57333 0.00000 0.00000 0.00001 0.00001 1.57334 A2 1.91754 -0.00001 0.00000 -0.00006 -0.00006 1.91748 A3 1.92877 0.00001 0.00000 0.00006 0.00006 1.92883 A4 1.91751 -0.00001 0.00000 -0.00006 -0.00006 1.91745 A5 1.92873 0.00001 0.00000 0.00007 0.00007 1.92880 A6 2.12047 0.00000 0.00000 -0.00001 -0.00001 2.12045 A7 1.57332 0.00000 0.00000 0.00001 0.00001 1.57333 A8 1.91750 -0.00001 0.00000 -0.00006 -0.00006 1.91745 A9 1.92873 0.00001 0.00000 0.00007 0.00007 1.92880 A10 1.91754 -0.00001 0.00000 -0.00006 -0.00006 1.91748 A11 1.92877 0.00001 0.00000 0.00006 0.00006 1.92883 A12 2.12047 0.00000 0.00000 -0.00001 -0.00002 2.12046 A13 1.56823 0.00000 0.00000 -0.00001 -0.00001 1.56822 A14 1.56824 0.00000 0.00000 -0.00001 -0.00002 1.56822 D1 0.00820 -0.00001 0.00028 -0.00002 0.00025 0.00845 D2 -1.93325 0.00000 0.00028 0.00004 0.00032 -1.93293 D3 1.96339 0.00001 0.00028 0.00006 0.00034 1.96373 D4 -0.00820 0.00001 -0.00028 0.00002 -0.00025 -0.00845 D5 1.93329 0.00000 -0.00028 -0.00005 -0.00033 1.93296 D6 -1.96342 -0.00001 -0.00028 -0.00006 -0.00034 -1.96376 D7 -0.00820 0.00001 -0.00028 0.00002 -0.00025 -0.00845 D8 1.93328 0.00000 -0.00028 -0.00005 -0.00032 1.93296 D9 -1.96342 -0.00001 -0.00028 -0.00006 -0.00034 -1.96376 D10 0.00820 -0.00001 0.00028 -0.00002 0.00025 0.00845 D11 -1.93325 0.00000 0.00028 0.00004 0.00032 -1.93293 D12 1.96339 0.00001 0.00028 0.00006 0.00034 1.96373 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-5.099297D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2982 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1451 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8672 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5102 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.865 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5082 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.4938 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1446 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8648 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5083 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8671 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5103 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.4941 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8531 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8534 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.4697 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -110.7673 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 112.494 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.4697 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 110.7693 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -112.4958 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.4697 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 110.769 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -112.4958 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.4697 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -110.7669 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 112.494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622925 0.461788 -0.000033 2 13 0 -1.622929 0.461790 0.000035 3 17 0 0.000017 0.452372 -1.627066 4 17 0 -0.000009 0.452368 1.627059 5 17 0 2.619796 2.303094 0.000017 6 17 0 -2.619786 2.303103 -0.000012 7 35 0 2.762837 -1.506613 0.000011 8 35 0 -2.762844 -1.506607 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245854 0.000000 3 Cl 2.298077 2.298151 0.000000 4 Cl 2.298136 2.298079 3.254125 0.000000 5 Cl 2.093839 4.625053 3.596640 3.596641 0.000000 6 Cl 4.625045 2.093838 3.596648 3.596639 5.239582 7 Br 2.274643 4.807239 3.757416 3.757420 3.812392 8 Br 4.807239 2.274641 3.757432 3.757419 6.594440 6 7 8 6 Cl 0.000000 7 Br 6.594435 0.000000 8 Br 3.812394 5.525681 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622925 0.460388 0.000032 2 13 0 1.622929 0.460388 -0.000035 3 17 0 -0.000016 0.450971 1.627066 4 17 0 0.000009 0.450967 -1.627059 5 17 0 -2.619795 2.301695 -0.000018 6 17 0 2.619788 2.301701 0.000012 7 35 0 -2.762838 -1.508013 -0.000011 8 35 0 2.762843 -1.508009 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381820 0.2511702 0.1958189 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53728-101.53727 -56.16348 Alpha occ. eigenvalues -- -56.16347 -9.52754 -9.52749 -9.47103 -9.47100 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23064 -7.23064 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22576 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83721 -0.83566 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51124 -0.50844 -0.46392 -0.43579 Alpha occ. eigenvalues -- -0.42583 -0.41234 -0.41202 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35485 -0.35259 -0.35066 -0.34941 Alpha occ. eigenvalues -- -0.32293 -0.32276 -0.31973 -0.31903 Alpha virt. eigenvalues -- -0.06381 -0.04769 -0.03209 0.01409 0.01955 Alpha virt. eigenvalues -- 0.02803 0.03033 0.05132 0.08362 0.11548 Alpha virt. eigenvalues -- 0.13387 0.14618 0.14934 0.17135 0.18199 Alpha virt. eigenvalues -- 0.19674 0.27899 0.32836 0.33001 0.33491 Alpha virt. eigenvalues -- 0.33674 0.34871 0.37523 0.37704 0.37835 Alpha virt. eigenvalues -- 0.40934 0.43201 0.43772 0.47853 0.47932 Alpha virt. eigenvalues -- 0.50571 0.51286 0.52094 0.53704 0.54159 Alpha virt. eigenvalues -- 0.54399 0.55281 0.55282 0.58692 0.61772 Alpha virt. eigenvalues -- 0.61975 0.63112 0.64141 0.65061 0.65088 Alpha virt. eigenvalues -- 0.66704 0.69185 0.74038 0.79899 0.80705 Alpha virt. eigenvalues -- 0.81573 0.84442 0.84529 0.85541 0.85673 Alpha virt. eigenvalues -- 0.85766 0.86036 0.89707 0.95223 0.95324 Alpha virt. eigenvalues -- 0.97359 0.97543 1.05757 1.06512 1.09203 Alpha virt. eigenvalues -- 1.14467 1.25499 1.25845 19.15949 19.51540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289948 -0.043749 0.199080 0.199055 0.420058 -0.004526 2 Al -0.043749 11.289947 0.199051 0.199080 -0.004526 0.420059 3 Cl 0.199080 0.199051 16.884124 -0.050097 -0.018400 -0.018400 4 Cl 0.199055 0.199080 -0.050097 16.884116 -0.018400 -0.018400 5 Cl 0.420058 -0.004526 -0.018400 -0.018400 16.823539 0.000022 6 Cl -0.004526 0.420059 -0.018400 -0.018400 0.000022 16.823536 7 Br 0.449387 -0.002328 -0.018078 -0.018078 -0.017291 -0.000003 8 Br -0.002328 0.449387 -0.018077 -0.018078 -0.000003 -0.017291 7 8 1 Al 0.449387 -0.002328 2 Al -0.002328 0.449387 3 Cl -0.018078 -0.018077 4 Cl -0.018078 -0.018078 5 Cl -0.017291 -0.000003 6 Cl -0.000003 -0.017291 7 Br 6.755269 0.000005 8 Br 0.000005 6.755265 Mulliken charges: 1 1 Al 0.493075 2 Al 0.493080 3 Cl -0.159203 4 Cl -0.159197 5 Cl -0.184998 6 Cl -0.184996 7 Br -0.148882 8 Br -0.148879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493075 2 Al 0.493080 3 Cl -0.159203 4 Cl -0.159197 5 Cl -0.184998 6 Cl -0.184996 7 Br -0.148882 8 Br -0.148879 Electronic spatial extent (au): = 2830.7619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1691 Z= 0.0000 Tot= 0.1691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8707 YY= -114.5088 ZZ= -102.9073 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4417 YY= -3.0799 ZZ= 8.5216 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -115.0519 ZZZ= -0.0001 XYY= 0.0004 XXY= -37.8061 XXZ= 0.0000 XZZ= 0.0001 YZZ= -32.7143 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.9652 YYYY= -1427.4018 ZZZZ= -521.2815 XXXY= -0.0001 XXXZ= -0.0026 YYYX= 0.0001 YYYZ= 0.0003 ZZZX= -0.0012 ZZZY= 0.0003 XXYY= -767.8543 XXZZ= -572.9759 YYZZ= -330.3735 XXYZ= 0.0002 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 8.258932696293D+02 E-N=-7.235212814502D+03 KE= 2.329923200328D+03 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|Gen|Al2Br2Cl4|ELM111|04-Mar -2014|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read opt(ma xcycle=50)||Isomer 1 freq||0,1|Al,1.6229251729,0.461787564,-0.00003252 15|Al,-1.622928677,0.4617900178,0.0000345706|Cl,0.0000168594,0.4523717 236,-1.6270660183|Cl,-0.0000086552,0.4523680479,1.6270588424|Cl,2.6197 963666,2.303094427,0.0000174837|Cl,-2.6197861128,2.3031028904,-0.00001 18516|Br,2.7628368648,-1.5066131634,0.0000108425|Br,-2.7628438186,-1.5 066065073,-0.0000123477||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4 162668|RMSD=9.886e-009|RMSF=6.978e-006|Dipole=-0.0000359,0.06653,0.000 0121|Quadrupole=-4.0457785,-2.2898231,6.3356016,0.0000026,-0.0003092,0 .000002|PG=C01 [X(Al2Br2Cl4)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 10:24:58 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/6=50,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\ELM_ISOMER_1_freq.chk" ------------- Isomer 1 freq ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,1.6229251729,0.461787564,-0.0000325215 Al,0,-1.622928677,0.4617900178,0.0000345706 Cl,0,0.0000168594,0.4523717236,-1.6270660183 Cl,0,-0.0000086552,0.4523680479,1.6270588424 Cl,0,2.6197963666,2.303094427,0.0000174837 Cl,0,-2.6197861128,2.3031028904,-0.0000118516 Br,0,2.7628368648,-1.5066131634,0.0000108425 Br,0,-2.7628438186,-1.5066065073,-0.0000123477 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.2981 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.0938 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2746 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.2982 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.2981 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.0938 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.2746 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 90.1451 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 109.8672 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 110.5102 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.865 calculate D2E/DX2 analytically ! ! A5 A(4,1,7) 110.5082 calculate D2E/DX2 analytically ! ! A6 A(5,1,7) 121.4938 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 90.1446 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 109.8648 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 110.5083 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 109.8671 calculate D2E/DX2 analytically ! ! A11 A(4,2,8) 110.5103 calculate D2E/DX2 analytically ! ! A12 A(6,2,8) 121.4941 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 89.8531 calculate D2E/DX2 analytically ! ! A14 A(1,4,2) 89.8534 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) 0.4697 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,2) -110.7673 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,2) 112.494 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) -0.4697 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,2) 110.7693 calculate D2E/DX2 analytically ! ! D6 D(7,1,4,2) -112.4958 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) -0.4697 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,1) 110.769 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,1) -112.4958 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) 0.4697 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,1) -110.7669 calculate D2E/DX2 analytically ! ! D12 D(8,2,4,1) 112.494 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622925 0.461788 -0.000033 2 13 0 -1.622929 0.461790 0.000035 3 17 0 0.000017 0.452372 -1.627066 4 17 0 -0.000009 0.452368 1.627059 5 17 0 2.619796 2.303094 0.000017 6 17 0 -2.619786 2.303103 -0.000012 7 35 0 2.762837 -1.506613 0.000011 8 35 0 -2.762844 -1.506607 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245854 0.000000 3 Cl 2.298077 2.298151 0.000000 4 Cl 2.298136 2.298079 3.254125 0.000000 5 Cl 2.093839 4.625053 3.596640 3.596641 0.000000 6 Cl 4.625045 2.093838 3.596648 3.596639 5.239582 7 Br 2.274643 4.807239 3.757416 3.757420 3.812392 8 Br 4.807239 2.274641 3.757432 3.757419 6.594440 6 7 8 6 Cl 0.000000 7 Br 6.594435 0.000000 8 Br 3.812394 5.525681 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622925 0.460388 0.000032 2 13 0 1.622929 0.460388 -0.000035 3 17 0 -0.000016 0.450971 1.627066 4 17 0 0.000009 0.450967 -1.627059 5 17 0 -2.619795 2.301695 -0.000018 6 17 0 2.619788 2.301701 0.000012 7 35 0 -2.762838 -1.508013 -0.000011 8 35 0 2.762843 -1.508009 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381820 0.2511702 0.1958189 Basis read from chk: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\ELM_ISOMER_1_freq.chk" (5D, 7F) Pseudo-potential data read from chk file. 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8932696293 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 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. 1 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= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\ELM_ISOMER_1_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41626680 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31161987. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D+02 4.48D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.05D+01 8.32D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.11D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 8.52D-03 1.84D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.04D-05 1.09D-03. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 5.43D-08 7.07D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.74D-11 1.47D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D-13 5.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 155 with 27 vectors. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53727-101.53727 -56.16348 Alpha occ. eigenvalues -- -56.16347 -9.52754 -9.52749 -9.47103 -9.47100 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23064 -7.23064 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22576 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83721 -0.83566 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51124 -0.50844 -0.46392 -0.43579 Alpha occ. eigenvalues -- -0.42583 -0.41234 -0.41202 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35485 -0.35259 -0.35066 -0.34941 Alpha occ. eigenvalues -- -0.32293 -0.32276 -0.31973 -0.31903 Alpha virt. eigenvalues -- -0.06381 -0.04769 -0.03209 0.01409 0.01955 Alpha virt. eigenvalues -- 0.02803 0.03033 0.05132 0.08362 0.11548 Alpha virt. eigenvalues -- 0.13387 0.14618 0.14934 0.17135 0.18199 Alpha virt. eigenvalues -- 0.19674 0.27899 0.32836 0.33001 0.33491 Alpha virt. eigenvalues -- 0.33674 0.34871 0.37523 0.37704 0.37835 Alpha virt. eigenvalues -- 0.40934 0.43201 0.43772 0.47853 0.47932 Alpha virt. eigenvalues -- 0.50571 0.51286 0.52094 0.53704 0.54159 Alpha virt. eigenvalues -- 0.54399 0.55281 0.55282 0.58692 0.61772 Alpha virt. eigenvalues -- 0.61975 0.63112 0.64141 0.65061 0.65088 Alpha virt. eigenvalues -- 0.66704 0.69185 0.74038 0.79899 0.80705 Alpha virt. eigenvalues -- 0.81573 0.84442 0.84529 0.85541 0.85673 Alpha virt. eigenvalues -- 0.85766 0.86036 0.89707 0.95223 0.95324 Alpha virt. eigenvalues -- 0.97359 0.97543 1.05757 1.06512 1.09203 Alpha virt. eigenvalues -- 1.14467 1.25499 1.25845 19.15949 19.51540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289948 -0.043749 0.199080 0.199055 0.420058 -0.004526 2 Al -0.043749 11.289947 0.199051 0.199080 -0.004526 0.420059 3 Cl 0.199080 0.199051 16.884124 -0.050097 -0.018400 -0.018400 4 Cl 0.199055 0.199080 -0.050097 16.884117 -0.018400 -0.018400 5 Cl 0.420058 -0.004526 -0.018400 -0.018400 16.823539 0.000022 6 Cl -0.004526 0.420059 -0.018400 -0.018400 0.000022 16.823536 7 Br 0.449387 -0.002328 -0.018078 -0.018078 -0.017291 -0.000003 8 Br -0.002328 0.449387 -0.018077 -0.018078 -0.000003 -0.017291 7 8 1 Al 0.449387 -0.002328 2 Al -0.002328 0.449387 3 Cl -0.018078 -0.018077 4 Cl -0.018078 -0.018078 5 Cl -0.017291 -0.000003 6 Cl -0.000003 -0.017291 7 Br 6.755269 0.000005 8 Br 0.000005 6.755265 Mulliken charges: 1 1 Al 0.493076 2 Al 0.493080 3 Cl -0.159203 4 Cl -0.159197 5 Cl -0.184998 6 Cl -0.184996 7 Br -0.148882 8 Br -0.148879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493076 2 Al 0.493080 3 Cl -0.159203 4 Cl -0.159197 5 Cl -0.184998 6 Cl -0.184996 7 Br -0.148882 8 Br -0.148879 APT charges: 1 1 Al 1.822877 2 Al 1.822879 3 Cl -0.722477 4 Cl -0.722476 5 Cl -0.584115 6 Cl -0.584114 7 Br -0.516288 8 Br -0.516286 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822877 2 Al 1.822879 3 Cl -0.722477 4 Cl -0.722476 5 Cl -0.584115 6 Cl -0.584114 7 Br -0.516288 8 Br -0.516286 Electronic spatial extent (au): = 2830.7619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1691 Z= 0.0000 Tot= 0.1691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8707 YY= -114.5088 ZZ= -102.9073 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4417 YY= -3.0799 ZZ= 8.5216 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -115.0519 ZZZ= -0.0001 XYY= 0.0004 XXY= -37.8061 XXZ= 0.0000 XZZ= 0.0001 YZZ= -32.7143 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.9652 YYYY= -1427.4018 ZZZZ= -521.2815 XXXY= -0.0001 XXXZ= -0.0026 YYYX= 0.0001 YYYZ= 0.0003 ZZZX= -0.0012 ZZZY= 0.0003 XXYY= -767.8544 XXZZ= -572.9759 YYZZ= -330.3735 XXYZ= 0.0002 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 8.258932696293D+02 E-N=-7.235212813301D+03 KE= 2.329923200462D+03 Exact polarizability: 117.718 0.000 118.543 0.000 0.000 78.134 Approx polarizability: 143.340 0.000 171.540 0.001 0.000 110.999 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2536 -2.3935 -0.0023 0.0018 0.0022 1.2830 Low frequencies --- 17.1620 50.9093 78.5490 Diagonal vibrational polarizability: 98.5896809 73.7476305 41.1609875 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.1620 50.9092 78.5490 Red. masses -- 51.7019 43.3031 42.3572 Frc consts -- 0.0090 0.0661 0.1540 IR Inten -- 0.4373 0.0000 0.0227 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.09 0.00 0.00 0.00 0.12 0.13 0.03 0.00 2 13 0.00 0.09 0.00 0.00 0.00 -0.12 -0.13 0.03 0.00 3 17 0.00 0.39 0.00 0.12 0.00 0.00 0.00 -0.15 0.08 4 17 0.00 0.39 0.00 -0.12 0.00 0.00 0.00 -0.15 -0.08 5 17 -0.37 -0.11 0.00 0.00 0.00 0.61 0.55 0.25 0.00 6 17 0.37 -0.11 0.00 0.00 0.00 -0.61 -0.55 0.25 0.00 7 35 0.41 -0.15 0.00 0.00 0.00 -0.31 0.29 -0.06 0.00 8 35 -0.41 -0.15 0.00 0.00 0.00 0.31 -0.29 -0.06 0.00 4 5 6 A A A Frequencies -- 98.9635 103.1829 120.5181 Red. masses -- 41.9961 37.9301 38.6301 Frc consts -- 0.2423 0.2379 0.3306 IR Inten -- 0.1738 2.7493 12.9166 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 -0.36 0.00 0.00 0.00 0.25 0.28 -0.01 0.00 2 13 0.15 0.36 0.00 0.00 0.00 0.25 0.28 0.01 0.00 3 17 0.17 0.00 0.00 0.00 0.54 0.32 0.29 0.00 0.00 4 17 0.17 0.00 0.00 0.00 -0.54 0.32 0.29 0.00 0.00 5 17 0.38 -0.25 0.00 0.00 0.00 -0.03 -0.37 -0.38 0.00 6 17 0.38 0.25 0.00 0.00 0.00 -0.03 -0.37 0.38 0.00 7 35 -0.30 -0.15 0.00 0.00 0.00 -0.21 -0.06 0.23 0.00 8 35 -0.30 0.15 0.00 0.00 0.00 -0.21 -0.06 -0.23 0.00 7 8 9 A A A Frequencies -- 122.6554 156.7601 158.4402 Red. masses -- 34.1950 31.3212 41.2673 Frc consts -- 0.3031 0.4535 0.6104 IR Inten -- 5.9922 0.0000 5.1451 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.25 0.00 0.00 0.53 -0.06 -0.15 0.00 2 13 0.00 0.00 0.25 0.00 0.00 -0.53 0.06 -0.15 0.00 3 17 0.00 -0.36 0.35 0.38 0.00 0.00 0.00 0.55 -0.02 4 17 0.00 0.36 0.35 -0.38 0.00 0.00 0.00 0.55 0.02 5 17 0.00 0.00 -0.43 0.00 0.00 -0.26 0.30 0.05 0.00 6 17 0.00 0.00 -0.43 0.00 0.00 0.26 -0.30 0.05 0.00 7 35 0.00 0.00 -0.05 0.00 0.00 -0.09 -0.17 -0.21 0.00 8 35 0.00 0.00 -0.05 0.00 0.00 0.09 0.17 -0.21 0.00 10 11 12 A A A Frequencies -- 193.9274 263.9085 278.8985 Red. masses -- 35.0490 31.0094 38.2999 Frc consts -- 0.7766 1.2725 1.7553 IR Inten -- 1.5821 0.0000 25.4469 Atom AN X Y Z X Y Z X Y Z 1 13 -0.39 0.18 0.00 0.00 0.00 -0.50 -0.10 0.18 0.00 2 13 0.39 0.18 0.00 0.00 0.00 0.50 -0.10 -0.18 0.00 3 17 0.00 -0.14 -0.27 0.50 0.00 0.00 0.52 0.00 0.00 4 17 0.00 -0.14 0.27 -0.50 0.00 0.00 0.52 0.00 0.00 5 17 -0.14 0.42 0.00 0.00 0.00 -0.04 -0.20 0.32 0.00 6 17 0.14 0.42 0.00 0.00 0.00 0.04 -0.20 -0.32 0.00 7 35 -0.02 -0.18 0.00 0.00 0.00 -0.01 -0.11 -0.19 0.00 8 35 0.02 -0.18 0.00 0.00 0.00 0.01 -0.11 0.19 0.00 13 14 15 A A A Frequencies -- 308.6925 413.2173 419.9842 Red. masses -- 36.3720 29.3582 30.2077 Frc consts -- 2.0421 2.9535 3.1393 IR Inten -- 2.2103 149.0627 410.9458 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 0.13 0.00 0.00 0.00 0.59 0.60 0.22 0.00 2 13 -0.05 0.13 0.00 0.00 0.00 0.59 0.60 -0.22 0.00 3 17 0.00 -0.04 0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 4 17 0.00 -0.04 -0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 5 17 -0.15 0.20 0.00 0.00 0.00 -0.04 -0.09 0.12 0.00 6 17 0.15 0.20 0.00 0.00 0.00 -0.04 -0.09 -0.12 0.00 7 35 -0.07 -0.12 0.00 0.00 0.00 -0.02 -0.08 -0.12 0.00 8 35 0.07 -0.12 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00 16 17 18 A A A Frequencies -- 461.1868 570.2870 582.3152 Red. masses -- 29.5959 29.4403 29.3166 Frc consts -- 3.7088 5.6413 5.8571 IR Inten -- 34.6673 32.3672 277.6525 Atom AN X Y Z X Y Z X Y Z 1 13 0.61 0.25 0.00 -0.15 0.59 0.00 -0.19 0.58 0.00 2 13 -0.61 0.25 0.00 -0.15 -0.59 0.00 0.19 0.58 0.00 3 17 0.00 -0.02 -0.19 0.01 0.00 0.00 0.00 -0.02 0.03 4 17 0.00 -0.02 0.19 0.01 0.00 0.00 0.00 -0.02 -0.03 5 17 -0.07 0.08 0.00 0.17 -0.31 0.00 0.16 -0.31 0.00 6 17 0.07 0.08 0.00 0.17 0.31 0.00 -0.16 -0.31 0.00 7 35 -0.07 -0.11 0.00 -0.03 -0.06 0.00 -0.02 -0.05 0.00 8 35 0.07 -0.11 0.00 -0.03 0.06 0.00 0.02 -0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3353.403257185.331469216.38127 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02583 0.01205 0.00940 Rotational constants (GHZ): 0.53818 0.25117 0.19582 Zero-point vibrational energy 26315.2 (Joules/Mol) 6.28948 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.69 73.25 113.01 142.39 148.46 (Kelvin) 173.40 176.47 225.54 227.96 279.02 379.70 401.27 444.14 594.53 604.26 663.54 820.51 837.82 Zero-point correction= 0.010023 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034141 Sum of electronic and zero-point Energies= -2352.406244 Sum of electronic and thermal Energies= -2352.393700 Sum of electronic and thermal Enthalpies= -2352.392755 Sum of electronic and thermal Free Energies= -2352.450408 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 121.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.762 Vibrational 12.384 30.801 44.112 Vibration 1 0.593 1.986 6.938 Vibration 2 0.595 1.977 4.782 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.475 Vibration 5 0.605 1.947 3.393 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.058 Vibration 8 0.620 1.895 2.589 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.739 1.636 Vibration 12 0.679 1.713 1.540 Vibration 13 0.698 1.657 1.369 Vibration 14 0.777 1.442 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.096 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.505726D+16 15.703915 36.159601 Total V=0 0.206126D+21 20.314133 46.775021 Vib (Bot) 0.365725D+01 0.563155 1.296711 Vib (Bot) 1 0.120712D+02 1.081750 2.490823 Vib (Bot) 2 0.406026D+01 0.608554 1.401247 Vib (Bot) 3 0.262243D+01 0.418704 0.964103 Vib (Bot) 4 0.207418D+01 0.316847 0.729568 Vib (Bot) 5 0.198773D+01 0.298357 0.686992 Vib (Bot) 6 0.169545D+01 0.229286 0.527951 Vib (Bot) 7 0.166508D+01 0.221434 0.509870 Vib (Bot) 8 0.129092D+01 0.110900 0.255357 Vib (Bot) 9 0.127658D+01 0.106049 0.244187 Vib (Bot) 10 0.103055D+01 0.013069 0.030093 Vib (Bot) 11 0.734558D+00 -0.133974 -0.308486 Vib (Bot) 12 0.689761D+00 -0.161301 -0.371410 Vib (Bot) 13 0.613025D+00 -0.212522 -0.489350 Vib (Bot) 14 0.427125D+00 -0.369445 -0.850679 Vib (Bot) 15 0.418091D+00 -0.378729 -0.872057 Vib (Bot) 16 0.368443D+00 -0.433630 -0.998469 Vib (Bot) 17 0.269797D+00 -0.568963 -1.310085 Vib (Bot) 18 0.261076D+00 -0.583233 -1.342943 Vib (V=0) 0.149064D+06 5.173373 11.912131 Vib (V=0) 1 0.125816D+02 1.099734 2.532232 Vib (V=0) 2 0.459093D+01 0.661901 1.524082 Vib (V=0) 3 0.316967D+01 0.501015 1.153629 Vib (V=0) 4 0.263360D+01 0.420550 0.968351 Vib (V=0) 5 0.254965D+01 0.406480 0.935956 Vib (V=0) 6 0.226764D+01 0.355575 0.818741 Vib (V=0) 7 0.223853D+01 0.349962 0.805818 Vib (V=0) 8 0.188437D+01 0.275166 0.633593 Vib (V=0) 9 0.187101D+01 0.272076 0.626478 Vib (V=0) 10 0.164544D+01 0.216282 0.498008 Vib (V=0) 11 0.138858D+01 0.142571 0.328282 Vib (V=0) 12 0.135192D+01 0.130952 0.301527 Vib (V=0) 13 0.129107D+01 0.110951 0.255475 Vib (V=0) 14 0.115760D+01 0.063558 0.146348 Vib (V=0) 15 0.115177D+01 0.061365 0.141297 Vib (V=0) 16 0.112109D+01 0.049640 0.114300 Vib (V=0) 17 0.106815D+01 0.028631 0.065925 Vib (V=0) 18 0.106406D+01 0.026965 0.062089 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533449D+07 6.727093 15.489704 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000004149 -0.000018389 0.000002842 2 13 0.000005981 -0.000018208 -0.000004399 3 17 -0.000003597 0.000011876 -0.000000418 4 17 0.000002027 0.000011884 0.000001911 5 17 -0.000002711 0.000003763 -0.000000249 6 17 0.000002525 0.000003891 0.000000289 7 35 0.000005248 0.000002673 -0.000000198 8 35 -0.000005324 0.000002510 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018389 RMS 0.000006970 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010620 RMS 0.000006175 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.02958 0.03577 0.03760 0.03915 Eigenvalues --- 0.04872 0.05746 0.06610 0.07436 0.07560 Eigenvalues --- 0.08564 0.09017 0.09160 0.12514 0.13822 Eigenvalues --- 0.14020 0.17407 0.17656 Angle between quadratic step and forces= 61.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055431 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34274 0.00000 0.00000 0.00005 0.00005 4.34279 R2 4.34285 0.00000 0.00000 -0.00006 -0.00006 4.34279 R3 3.95678 0.00000 0.00000 0.00004 0.00004 3.95682 R4 4.29845 0.00000 0.00000 -0.00002 -0.00002 4.29843 R5 4.34288 0.00000 0.00000 -0.00009 -0.00009 4.34279 R6 4.34274 0.00000 0.00000 0.00005 0.00005 4.34279 R7 3.95678 0.00000 0.00000 0.00004 0.00004 3.95682 R8 4.29845 0.00000 0.00000 -0.00002 -0.00002 4.29843 A1 1.57333 0.00000 0.00000 0.00002 0.00002 1.57335 A2 1.91754 -0.00001 0.00000 -0.00017 -0.00017 1.91738 A3 1.92877 0.00001 0.00000 0.00015 0.00015 1.92892 A4 1.91751 -0.00001 0.00000 -0.00013 -0.00013 1.91738 A5 1.92873 0.00001 0.00000 0.00018 0.00018 1.92892 A6 2.12047 0.00000 0.00000 -0.00004 -0.00004 2.12043 A7 1.57332 0.00000 0.00000 0.00003 0.00003 1.57335 A8 1.91750 -0.00001 0.00000 -0.00013 -0.00013 1.91738 A9 1.92873 0.00001 0.00000 0.00018 0.00018 1.92892 A10 1.91754 -0.00001 0.00000 -0.00017 -0.00017 1.91738 A11 1.92877 0.00001 0.00000 0.00015 0.00015 1.92892 A12 2.12047 0.00000 0.00000 -0.00004 -0.00004 2.12043 A13 1.56823 0.00000 0.00000 -0.00002 -0.00002 1.56821 A14 1.56824 0.00000 0.00000 -0.00003 -0.00003 1.56821 D1 0.00820 -0.00001 0.00000 0.00022 0.00022 0.00842 D2 -1.93325 0.00000 0.00000 0.00037 0.00037 -1.93288 D3 1.96339 0.00001 0.00000 0.00045 0.00045 1.96384 D4 -0.00820 0.00001 0.00000 -0.00022 -0.00022 -0.00842 D5 1.93329 0.00000 0.00000 -0.00041 -0.00041 1.93288 D6 -1.96342 -0.00001 0.00000 -0.00042 -0.00042 -1.96384 D7 -0.00820 0.00001 0.00000 -0.00022 -0.00022 -0.00842 D8 1.93328 0.00000 0.00000 -0.00041 -0.00041 1.93288 D9 -1.96342 -0.00001 0.00000 -0.00042 -0.00042 -1.96384 D10 0.00820 -0.00001 0.00000 0.00022 0.00022 0.00842 D11 -1.93325 0.00000 0.00000 0.00037 0.00037 -1.93288 D12 1.96339 0.00001 0.00000 0.00045 0.00045 1.96384 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001484 0.001800 YES RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-1.144885D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2982 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1451 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8672 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5102 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.865 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5082 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.4938 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1446 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8648 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5083 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8671 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5103 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.4941 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8531 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8534 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.4697 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -110.7673 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 112.494 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.4697 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 110.7693 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -112.4958 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.4697 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 110.769 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -112.4958 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.4697 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -110.7669 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 112.494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|Gen|Al2Br2Cl4|ELM111|04-Mar -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq||Isomer 1 freq||0,1|Al,1.6229251729,0.461787564,-0.0000325215|Al ,-1.622928677,0.4617900178,0.0000345706|Cl,0.0000168594,0.4523717236,- 1.6270660183|Cl,-0.0000086552,0.4523680479,1.6270588424|Cl,2.619796366 6,2.303094427,0.0000174837|Cl,-2.6197861128,2.3031028904,-0.0000118516 |Br,2.7628368648,-1.5066131634,0.0000108425|Br,-2.7628438186,-1.506606 5073,-0.0000123477||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.416266 8|RMSD=1.678e-009|RMSF=6.970e-006|ZeroPoint=0.0100229|Thermal=0.022567 2|Dipole=-0.0000359,0.0665302,0.0000121|DipoleDeriv=2.2747919,-0.01862 73,0.0000073,-0.0289254,1.8901979,0.0000013,0.0000087,0.0000033,1.3036 405,2.2747961,0.0186283,0.0000055,0.0289256,1.8901989,-0.0000003,0.000 0065,-0.0000028,1.3036407,-1.1523784,0.0000024,-0.0000003,0.0000018,-0 .3127475,0.0088727,0.0000047,0.019195,-0.702305,-1.1523808,0.0000001,- 0.0000006,-0.0000004,-0.3127458,-0.0088718,0.0000083,-0.0191937,-0.702 3,-0.582243,-0.2336454,-0.0000039,-0.3107378,-0.8584836,-0.0000069,-0. 0000083,-0.0000137,-0.311619,-0.5822388,0.2336425,-0.0000029,0.3107365 ,-0.8584848,0.0000051,-0.0000071,0.0000125,-0.3116179,-0.5401737,0.213 5576,-0.0000026,0.3062496,-0.7189695,0.0000046,-0.0000064,0.0000095,-0 .2897206,-0.5401733,-0.2135581,-0.0000025,-0.3062499,-0.7189655,-0.000 0048,-0.0000063,-0.00001,-0.2897188|Polar=117.7181295,0.0000664,118.54 32435,0.0004651,0.0000319,78.1336152|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0. 15608137,0.01185551,0.23881701,0.00001300,0.00000125,0.07914825,-0.023 02693,0.00010535,0.00000041,0.15607876,-0.00010530,0.00563571,0.,-0.01 185478,0.23881950,0.00000033,-0.00000006,0.03627815,0.00001542,-0.0000 0098,0.07914505,-0.02974618,0.00005294,-0.01434586,-0.02973335,-0.0000 5302,0.01433303,0.07016546,0.00034060,-0.00936028,0.00019683,-0.000340 61,-0.00936063,0.00019682,-0.00000005,0.01672575,-0.02452704,-0.000187 96,-0.04489202,0.02451401,-0.00018793,-0.04488023,0.00001280,0.0006050 7,0.10657561,-0.02973556,0.00005299,0.01433558,-0.02974617,-0.00005289 ,-0.01434565,0.00775033,0.,0.00000035,0.07016783,0.00034058,-0.0093603 1,-0.00019677,-0.00034050,-0.00936021,-0.00019670,0.,0.00387573,0.0001 9536,-0.00000013,0.01672539,0.02451661,0.00018799,-0.04488269,-0.02452 695,0.00018809,-0.04489150,0.00000040,-0.00019530,-0.02068585,0.000009 93,-0.00060529,0.10657744,-0.04285501,-0.06192790,-0.00000195,0.003143 67,0.00003384,0.00000008,-0.00478704,-0.00443543,-0.00237849,-0.004787 33,-0.00443525,0.00237844,0.04850226,-0.06070620,-0.12656546,-0.000003 35,0.00259253,-0.00156873,0.00000005,-0.00405270,-0.00053284,-0.000793 96,-0.00405290,-0.00053289,0.00079404,0.06873885,0.13526768,-0.0000018 0,-0.00000309,-0.00903569,0.00000003,-0.00000002,-0.00459135,-0.005375 83,-0.00294312,0.00102096,0.00537568,0.00294288,0.00102099,0.00000197, 0.00000331,0.00792153,0.00314366,-0.00003386,0.00000005,-0.04285424,0. 06192776,-0.00000187,-0.00478725,0.00443518,0.00237845,-0.00478704,0.0 0443545,-0.00237845,-0.00067330,-0.00050955,-0.00000001,0.04850145,-0. 00259254,-0.00156873,-0.00000004,0.06070599,-0.12656710,0.00000316,0.0 0405288,-0.00053289,-0.00079407,0.00405272,-0.00053288,0.00079394,0.00 050956,0.00107115,0.00000002,-0.06873861,0.13526927,0.00000003,0.00000 003,-0.00459137,-0.00000168,0.00000285,-0.00903559,0.00537565,-0.00294 287,0.00102096,-0.00537580,0.00294311,0.00102100,-0.00000001,-0.000000 02,0.00054630,0.00000185,-0.00000306,0.00792143,-0.03661356,0.04992965 ,-0.00000127,0.00275220,0.00003468,0.00000006,-0.00443091,0.00385864,- 0.00199637,-0.00443114,0.00385845,0.00199634,0.00204719,-0.00151063,-0 .00000002,-0.00059045,0.00049940,-0.00000001,0.04179176,0.04843123,-0. 09636259,0.00000206,-0.00243615,-0.00123536,-0.00000003,0.00362854,-0. 00040742,0.00058171,0.00362867,-0.00040745,-0.00058180,0.00203928,-0.0 0705255,0.00000002,0.00052296,-0.00008636,0.,-0.05624236,0.10473572,-0 .00000115,0.00000186,-0.00801428,0.00000002,0.00000001,-0.00401034,-0. 00485394,0.00254141,0.00092030,0.00485382,-0.00254123,0.00092028,0.,-0 .00000007,0.00251132,-0.00000001,0.,0.00060595,0.00000129,-0.00000198, 0.00664707,0.00275221,-0.00003469,0.00000004,-0.03661395,-0.04993030,- 0.00000140,-0.00443107,-0.00385835,0.00199630,-0.00443093,-0.00385859, -0.00199631,-0.00059046,-0.00049939,-0.00000001,0.00204718,0.00151060, -0.00000002,-0.00052509,0.00042783,0.,0.04179212,0.00243612,-0.0012353 5,0.00000002,-0.04843183,-0.09636318,-0.00000226,-0.00362860,-0.000407 40,0.00058179,-0.00362848,-0.00040738,-0.00058166,-0.00052296,-0.00008 635,0.,-0.00203933,-0.00705247,-0.00000004,-0.00042782,0.00081600,-0.0 0000001,0.05624289,0.10473614,0.00000003,-0.00000001,-0.00401034,-0.00 000124,-0.00000201,-0.00801419,0.00485375,0.00254116,0.00092028,-0.004 85391,-0.00254136,0.00092033,-0.00000002,0.,0.00060595,-0.00000001,0.0 0000005,0.00251132,0.,0.00000001,0.00041969,0.00000141,0.00000217,0.00 664696||0.00000415,0.00001839,-0.00000284,-0.00000598,0.00001821,0.000 00440,0.00000360,-0.00001188,0.00000042,-0.00000203,-0.00001188,-0.000 00191,0.00000271,-0.00000376,0.00000025,-0.00000253,-0.00000389,-0.000 00029,-0.00000525,-0.00000267,0.00000020,0.00000532,-0.00000251,-0.000 00022|||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 10:25:48 2014.