Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2076. 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 15-Oct-2013 ****************************************** Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; 1/10=4,30=1/3; 99//99; ----------------------------------------------- msm11 - al2cl4br2 molecule 2 first optimisation ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.50399 0.60928 0. Al 1.50399 -0.60928 0. Cl 0. 0. -1.6274 Cl 0. 0. 1.6274 Br 3.29194 0.7967 0. Cl 1.74763 -2.68873 0. Br -3.29194 -0.7967 0. Cl -1.74763 2.68873 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -1.503993 0.609284 0.000000 2 13 0 1.503993 -0.609284 0.000000 3 17 0 0.000000 0.000000 -1.627398 4 17 0 0.000000 0.000000 1.627398 5 35 0 3.291941 0.796700 0.000000 6 17 0 1.747630 -2.688733 0.000000 7 35 0 -3.291941 -0.796700 0.000000 8 17 0 -1.747630 2.688733 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245441 0.000000 3 Cl 2.298183 2.298183 0.000000 4 Cl 2.298183 2.298183 3.254796 0.000000 5 Br 4.799594 2.274544 3.757663 3.757663 0.000000 6 Cl 4.631411 2.093673 3.596098 3.596098 3.812236 7 Br 2.274544 4.799594 3.757663 3.757663 6.773952 8 Cl 2.093673 4.631411 3.596098 3.596098 5.383035 6 7 8 6 Cl 0.000000 7 Br 5.383035 0.000000 8 Cl 6.413579 3.812236 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622720 0.000000 2 13 0 0.000000 -1.622720 0.000000 3 17 0 0.000000 0.000000 1.627398 4 17 0 0.000000 0.000000 -1.627398 5 35 0 -1.974437 -2.751945 0.000000 6 17 0 1.835825 -2.629305 0.000000 7 35 0 1.974437 2.751945 0.000000 8 17 0 -1.835825 2.629305 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238205 0.2263984 0.1891430 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 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 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 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 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 **** 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9670065550 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628812 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 symmetry-blocked form, NReq=37662158. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.40D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.06D+01 8.70D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.53D-01 1.40D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.72D-02 2.60D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.89D-05 1.89D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.77D-07 1.12D-04. 10 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.61D-10 5.44D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.62D-12 1.98D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.75D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.86 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59181-101.59179-101.53722-101.53722 -56.16346 Alpha occ. eigenvalues -- -56.16344 -9.52754 -9.52748 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28551 -7.28550 -7.28463 -7.28463 -7.28120 Alpha occ. eigenvalues -- -7.28117 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22573 -7.22573 -4.25130 -4.25128 -2.80529 Alpha occ. eigenvalues -- -2.80528 -2.80450 -2.80447 -2.80279 -2.80278 Alpha occ. eigenvalues -- -0.91064 -0.88775 -0.83730 -0.83555 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51121 -0.50845 -0.46391 -0.43350 Alpha occ. eigenvalues -- -0.42998 -0.41235 -0.40893 -0.40140 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35665 -0.35273 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06383 -0.04767 -0.03206 0.01409 0.01976 Alpha virt. eigenvalues -- 0.02805 0.03041 0.05056 0.08434 0.11545 Alpha virt. eigenvalues -- 0.13245 0.14619 0.15186 0.16962 0.18326 Alpha virt. eigenvalues -- 0.19615 0.27903 0.32942 0.33019 0.33245 Alpha virt. eigenvalues -- 0.33677 0.35195 0.37256 0.37424 0.37833 Alpha virt. eigenvalues -- 0.41233 0.43374 0.44135 0.47422 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52521 0.53266 0.53315 0.53585 Alpha virt. eigenvalues -- 0.54345 0.55206 0.55379 0.58850 0.61792 Alpha virt. eigenvalues -- 0.61940 0.63478 0.63956 0.64570 0.64678 Alpha virt. eigenvalues -- 0.67049 0.68879 0.74326 0.79835 0.80543 Alpha virt. eigenvalues -- 0.81853 0.84459 0.84682 0.84805 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86736 0.89814 0.95098 0.95469 Alpha virt. eigenvalues -- 0.96898 0.97994 1.05158 1.06566 1.09200 Alpha virt. eigenvalues -- 1.14462 1.25530 1.25852 19.29793 19.41008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291121 -0.044137 0.199155 0.199155 -0.001689 -0.004642 2 Al -0.044137 11.291121 0.199155 0.199155 0.448383 0.419931 3 Cl 0.199155 0.199155 16.883837 -0.050017 -0.018001 -0.018517 4 Cl 0.199155 0.199155 -0.050017 16.883837 -0.018001 -0.018517 5 Br -0.001689 0.448383 -0.018001 -0.018001 6.756392 -0.017328 6 Cl -0.004642 0.419931 -0.018517 -0.018517 -0.017328 16.822946 7 Br 0.448383 -0.001689 -0.018001 -0.018001 -0.000003 0.000002 8 Cl 0.419931 -0.004642 -0.018517 -0.018517 0.000002 -0.000003 7 8 1 Al 0.448383 0.419931 2 Al -0.001689 -0.004642 3 Cl -0.018001 -0.018517 4 Cl -0.018001 -0.018517 5 Br -0.000003 0.000002 6 Cl 0.000002 -0.000003 7 Br 6.756392 -0.017328 8 Cl -0.017328 16.822946 Mulliken charges: 1 1 Al 0.492722 2 Al 0.492722 3 Cl -0.159094 4 Cl -0.159094 5 Br -0.149756 6 Cl -0.183871 7 Br -0.149756 8 Cl -0.183871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492722 2 Al 0.492722 3 Cl -0.159094 4 Cl -0.159094 5 Br -0.149756 6 Cl -0.183871 7 Br -0.149756 8 Cl -0.183871 APT charges: 1 1 Al 1.822738 2 Al 1.822738 3 Cl -0.722425 4 Cl -0.722425 5 Br -0.519499 6 Cl -0.580815 7 Br -0.519499 8 Cl -0.580815 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822738 2 Al 1.822738 3 Cl -0.722425 4 Cl -0.722425 5 Br -0.519499 6 Cl -0.580815 7 Br -0.519499 8 Cl -0.580815 Electronic spatial extent (au): = 2636.8007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6687 YY= -116.8616 ZZ= -102.9063 XY= -0.5859 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1898 YY= -5.3828 ZZ= 8.5725 XY= -0.5859 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.4635 YYYY= -3095.2289 ZZZZ= -521.4344 XXXY= -130.7458 XXXZ= 0.0000 YYYX= -137.6339 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.4992 XXZZ= -322.3122 YYZZ= -572.3937 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7133 N-N= 8.239670065550D+02 E-N=-7.231362910082D+03 KE= 2.329924798785D+03 Symmetry AG KE= 1.006872429233D+03 Symmetry BG KE= 1.577373343033D+02 Symmetry AU KE= 4.362803599782D+02 Symmetry BU KE= 7.290346752703D+02 Exact polarizability: 118.823 9.490 117.586 0.000 0.000 78.173 Approx polarizability: 171.685 13.502 143.183 0.000 0.000 111.064 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.3946 -2.3808 -0.7391 0.0020 0.0021 0.0023 Low frequencies --- 17.6366 48.9601 72.9439 Diagonal vibrational polarizability: 75.4239016 98.6097622 41.3033294 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 BU AU AG Frequencies -- 17.6366 48.9601 72.9438 Red. masses -- 43.7704 46.9493 52.1404 Frc consts -- 0.0080 0.0663 0.1635 IR Inten -- 0.4811 0.0703 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.11 0.00 0.00 0.00 -0.16 -0.21 -0.12 0.00 2 13 -0.08 0.11 0.00 0.00 0.00 -0.16 0.21 0.12 0.00 3 17 -0.37 0.11 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 4 17 -0.37 0.11 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 5 35 0.14 -0.29 0.00 0.00 0.00 0.38 0.04 0.45 0.00 6 17 0.11 0.46 0.00 0.00 0.00 -0.55 0.33 0.35 0.00 7 35 0.14 -0.29 0.00 0.00 0.00 0.38 -0.04 -0.45 0.00 8 17 0.11 0.46 0.00 0.00 0.00 -0.55 -0.33 -0.35 0.00 4 5 6 AG BG AU Frequencies -- 104.9331 109.6385 117.1338 Red. masses -- 39.5879 36.5424 34.7017 Frc consts -- 0.2568 0.2588 0.2805 IR Inten -- 0.0000 0.0000 8.6753 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 2 13 0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 3 17 0.00 0.00 -0.04 0.64 0.10 0.00 0.00 0.00 0.45 4 17 0.00 0.00 0.04 -0.64 -0.10 0.00 0.00 0.00 0.45 5 35 0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 6 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 7 35 -0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 8 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 7 8 9 BU BG BU Frequencies -- 119.6508 157.3515 159.6801 Red. masses -- 37.6913 31.2956 39.3916 Frc consts -- 0.3179 0.4565 0.5918 IR Inten -- 12.7717 0.0000 6.3132 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.30 0.00 0.00 0.00 0.52 -0.18 0.04 0.00 2 13 -0.08 0.30 0.00 0.00 0.00 -0.52 -0.18 0.04 0.00 3 17 0.06 0.32 0.00 0.07 -0.37 0.00 0.56 0.07 0.00 4 17 0.06 0.32 0.00 -0.07 0.37 0.00 0.56 0.07 0.00 5 35 0.18 -0.12 0.00 0.00 0.00 0.09 -0.16 -0.17 0.00 6 17 -0.42 -0.28 0.00 0.00 0.00 0.27 -0.06 0.29 0.00 7 35 0.18 -0.12 0.00 0.00 0.00 -0.09 -0.16 -0.17 0.00 8 17 -0.42 -0.28 0.00 0.00 0.00 -0.27 -0.06 0.29 0.00 10 11 12 AG BG BU Frequencies -- 191.6734 263.8594 280.1536 Red. masses -- 36.5307 31.0116 37.8760 Frc consts -- 0.7907 1.2721 1.7515 IR Inten -- 0.0000 0.0000 28.8399 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 0.40 0.00 0.00 0.00 0.50 0.18 -0.11 0.00 2 13 0.16 -0.40 0.00 0.00 0.00 -0.50 0.18 -0.11 0.00 3 17 0.00 0.00 -0.27 0.00 0.50 0.00 -0.06 0.51 0.00 4 17 0.00 0.00 0.27 0.00 -0.50 0.00 -0.06 0.51 0.00 5 35 -0.22 -0.05 0.00 0.00 0.00 -0.01 -0.18 -0.10 0.00 6 17 0.43 -0.10 0.00 0.00 0.00 -0.04 0.32 -0.21 0.00 7 35 0.22 0.05 0.00 0.00 0.00 0.01 -0.18 -0.10 0.00 8 17 -0.43 0.10 0.00 0.00 0.00 0.04 0.32 -0.21 0.00 13 14 15 AG AU BU Frequencies -- 307.9750 413.2043 421.3516 Red. masses -- 36.4775 29.3578 30.1861 Frc consts -- 2.0385 2.9533 3.1575 IR Inten -- 0.0000 149.0874 438.5865 Atom AN X Y Z X Y Z X Y Z 1 13 -0.14 -0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 2 13 0.14 0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 3 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 5 35 -0.12 -0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 6 17 0.20 -0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 7 35 0.12 0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 8 17 -0.20 0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 16 17 18 AG AG BU Frequencies -- 459.4257 574.3431 579.1592 Red. masses -- 29.6309 29.3887 29.3559 Frc consts -- 3.6849 5.7118 5.8015 IR Inten -- 0.0000 0.0000 316.1552 Atom AN X Y Z X Y Z X Y Z 1 13 0.27 0.60 0.00 0.57 -0.21 0.00 0.60 -0.14 0.00 2 13 -0.27 -0.60 0.00 -0.57 0.21 0.00 0.60 -0.14 0.00 3 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 0.01 0.00 4 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 0.01 0.00 5 35 0.12 0.07 0.00 0.05 0.02 0.00 -0.06 -0.03 0.00 6 17 -0.07 0.06 0.00 0.32 -0.17 0.00 -0.31 0.16 0.00 7 35 -0.12 -0.07 0.00 -0.05 -0.02 0.00 -0.06 -0.03 0.00 8 17 0.07 -0.06 0.00 -0.32 0.17 0.00 -0.31 0.16 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 35 and mass 78.91834 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 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.045667971.527969541.67476 X 0.39874 0.91706 0.00000 Y 0.91706 -0.39874 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01087 0.00908 Rotational constants (GHZ): 0.62382 0.22640 0.18914 Zero-point vibrational energy 26312.3 (Joules/Mol) 6.28879 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.38 70.44 104.95 150.98 157.75 (Kelvin) 168.53 172.15 226.39 229.74 275.77 379.63 403.08 443.11 594.51 606.23 661.01 826.35 833.28 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022568 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033498 Sum of electronic and zero-point Energies= -2352.406266 Sum of electronic and thermal Energies= -2352.393720 Sum of electronic and thermal Enthalpies= -2352.392776 Sum of electronic and thermal Free Energies= -2352.449786 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.761 119.988 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.800 44.146 Vibration 1 0.593 1.986 6.884 Vibration 2 0.595 1.978 4.859 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.361 Vibration 5 0.606 1.941 3.275 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.554 Vibration 10 0.634 1.851 2.212 Vibration 11 0.670 1.739 1.636 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.659 1.373 Vibration 14 0.777 1.442 0.915 Vibration 15 0.784 1.424 0.887 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.255901D+16 15.408072 35.478396 Total V=0 0.104179D+21 20.017782 46.092647 Vib (Bot) 0.371815D+01 0.570327 1.313226 Vib (Bot) 1 0.117462D+02 1.069896 2.463527 Vib (Bot) 2 0.422270D+01 0.625590 1.440474 Vib (Bot) 3 0.282627D+01 0.451214 1.038958 Vib (Bot) 4 0.195389D+01 0.290899 0.669821 Vib (Bot) 5 0.186821D+01 0.271425 0.624979 Vib (Bot) 6 0.174579D+01 0.241993 0.557210 Vib (Bot) 7 0.170809D+01 0.232510 0.535374 Vib (Bot) 8 0.128584D+01 0.109187 0.251413 Vib (Bot) 9 0.126619D+01 0.102499 0.236013 Vib (Bot) 10 0.104354D+01 0.018507 0.042615 Vib (Bot) 11 0.734713D+00 -0.133882 -0.308276 Vib (Bot) 12 0.686217D+00 -0.163538 -0.376561 Vib (Bot) 13 0.614708D+00 -0.211331 -0.486609 Vib (Bot) 14 0.427142D+00 -0.369427 -0.850638 Vib (Bot) 15 0.416298D+00 -0.380595 -0.876354 Vib (Bot) 16 0.370395D+00 -0.431335 -0.993186 Vib (Bot) 17 0.266817D+00 -0.573786 -1.321192 Vib (Bot) 18 0.263331D+00 -0.579498 -1.334344 Vib (V=0) 0.151369D+06 5.180037 11.927477 Vib (V=0) 1 0.122568D+02 1.088377 2.506081 Vib (V=0) 2 0.475220D+01 0.676894 1.558607 Vib (V=0) 3 0.337016D+01 0.527650 1.214959 Vib (V=0) 4 0.251685D+01 0.400857 0.923007 Vib (V=0) 5 0.243396D+01 0.386313 0.889519 Vib (V=0) 6 0.231598D+01 0.364736 0.839835 Vib (V=0) 7 0.227977D+01 0.357890 0.824072 Vib (V=0) 8 0.187963D+01 0.274073 0.631076 Vib (V=0) 9 0.186134D+01 0.269825 0.621295 Vib (V=0) 10 0.165714D+01 0.219359 0.505092 Vib (V=0) 11 0.138871D+01 0.142611 0.328374 Vib (V=0) 12 0.134905D+01 0.130030 0.299404 Vib (V=0) 13 0.129238D+01 0.111390 0.256485 Vib (V=0) 14 0.115761D+01 0.063562 0.146357 Vib (V=0) 15 0.115062D+01 0.060931 0.140299 Vib (V=0) 16 0.112225D+01 0.050089 0.115334 Vib (V=0) 17 0.106674D+01 0.028058 0.064605 Vib (V=0) 18 0.106510D+01 0.027392 0.063073 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265508D+07 6.424077 14.791984 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000019103 -0.000021961 0.000000000 2 13 -0.000019103 0.000021961 0.000000000 3 17 0.000000000 0.000000000 0.000046264 4 17 0.000000000 0.000000000 -0.000046264 5 35 0.000016382 0.000009943 0.000000000 6 17 0.000000750 -0.000042555 0.000000000 7 35 -0.000016382 -0.000009943 0.000000000 8 17 -0.000000750 0.000042555 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046264 RMS 0.000020749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00056 0.00474 0.01078 0.01699 0.01726 Eigenvalues --- 0.01921 0.02245 0.02989 0.03872 0.05387 Eigenvalues --- 0.08358 0.11761 0.13773 0.19262 0.23303 Eigenvalues --- 0.26935 0.38070 0.38883 Angle between quadratic step and forces= 53.84 degrees. ClnCor: largest displacement from symmetrization is 7.46D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.84213 0.00002 0.00000 -0.00025 -0.00025 -2.84239 Y1 1.15138 -0.00002 0.00000 0.00014 0.00012 1.15150 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.84213 -0.00002 0.00000 0.00025 0.00025 2.84239 Y2 -1.15138 0.00002 0.00000 -0.00014 -0.00012 -1.15150 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -3.07534 0.00005 0.00000 0.00050 0.00050 -3.07483 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.07534 -0.00005 0.00000 -0.00050 -0.00050 3.07483 X5 6.22087 0.00002 0.00000 0.00037 0.00036 6.22123 Y5 1.50555 0.00001 0.00000 -0.00006 -0.00004 1.50551 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.30254 0.00000 0.00000 0.00036 0.00038 3.30292 Y6 -5.08097 -0.00004 0.00000 -0.00035 -0.00033 -5.08130 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -6.22087 -0.00002 0.00000 -0.00037 -0.00036 -6.22123 Y7 -1.50555 -0.00001 0.00000 0.00006 0.00004 -1.50551 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -3.30254 0.00000 0.00000 -0.00036 -0.00038 -3.30292 Y8 5.08097 0.00004 0.00000 0.00035 0.00033 5.08130 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000503 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-3.554675D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|Gen|Al2Br2Cl4|MSM11|15-Oct- 2013|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||msm11 - al2cl4br2 molecule 2 first optimisation||0,1|Al,-1.50399254,0.609284 45,0.|Al,1.50399254,-0.60928445,0.|Cl,0.,0.,-1.62739795|Cl,0.,0.,1.627 39795|Br,3.29194081,0.79670034,0.|Cl,1.7476301,-2.68873332,0.|Br,-3.29 194081,-0.79670034,0.|Cl,-1.7476301,2.68873332,0.||Version=EM64W-G09Re vD.01|State=1-AG|HF=-2352.4162881|RMSD=4.470e-009|RMSF=2.075e-005|Zero Point=0.0100218|Thermal=0.0225679|Dipole=0.,0.,0.|DipoleDeriv=2.252287 4,-0.0765777,0.,-0.1231153,1.9121492,0.,0.,0.,1.3037777,2.2522874,-0.0 765777,0.,-0.1231153,1.9121492,0.,0.,0.,1.3037777,-1.0700152,0.2349094 ,0.,0.2719835,-0.3950143,0.,0.,0.,-0.7022445,-1.0700152,0.2349094,0.,0 .2719835,-0.3950143,0.,0.,0.,-0.7022445,-0.7482471,-0.2155982,0.,-0.29 64932,-0.5208569,0.,0.,0.,-0.2893926,-0.4340252,0.0572664,0.,0.147625, -0.996278,0.,0.,0.,-0.3121406,-0.7482471,-0.2155982,0.,-0.2964932,-0.5 208569,0.,0.,0.,-0.2893926,-0.4340252,0.0572664,0.,0.147625,-0.996278, 0.,0.,0.,-0.3121406|Polar=124.365342,7.2447158,112.0441402,0.,0.,78.17 30732|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.15934202,0.01995 133,0.23572124,0.,0.,0.07914259,-0.01910199,0.00986806,0.,0.15934202,0 .00986806,0.00167838,0.,0.01995133,0.23572124,0.,0.,0.03628142,0.,0.,0 .07914259,-0.02700084,0.00695656,0.01331414,-0.02700084,0.00695656,-0. 01331414,0.06229721,0.00689479,-0.01209024,-0.00528806,0.00689479,-0.0 1209024,0.00528806,-0.01892938,0.02458959,0.02270019,-0.00922958,-0.04 488066,-0.02270019,0.00922958,-0.04488066,0.,0.,0.10652318,-0.02700084 ,0.00695656,-0.01331414,-0.02700084,0.00695656,0.01331414,0.00720981,- 0.00133657,0.,0.06229721,0.00689479,-0.01209024,0.00528806,0.00689479, -0.01209024,-0.00528806,-0.00133657,0.00440568,0.,-0.01892938,0.024589 59,-0.02270019,0.00922958,-0.04488066,0.02270019,-0.00922958,-0.044880 66,0.,0.,-0.02064610,0.,0.,0.10652318,0.00301917,-0.00173824,0.,-0.078 69551,-0.05702472,0.,-0.00645022,-0.00148552,-0.00208898,-0.00645022,- 0.00148552,0.00208898,0.08913820,0.00070375,-0.00153625,0.,-0.05552387 ,-0.05433547,0.,-0.00121227,0.00160900,0.00019199,-0.00121227,0.001609 00,-0.00019199,0.06248938,0.05739943,0.,0.,-0.00399403,0.,0.,-0.007996 96,-0.00545039,-0.00057722,0.00091535,0.00545039,0.00057722,0.00091535 ,0.,0.,0.00663344,0.00159280,-0.00126246,0.,-0.01215480,0.01629292,0., -0.00130245,0.00472370,-0.00191305,-0.00130245,0.00472370,0.00191305,0 .00061771,-0.00509953,0.,0.01312056,-0.00387035,0.00002206,0.,0.015081 51,-0.15736948,0.,0.00438869,-0.00401640,0.00160811,0.00438869,-0.0040 1640,-0.00160811,-0.00154608,-0.00562363,0.,-0.02004363,0.17079366,0., 0.,-0.00461132,0.,0.,-0.00906039,-0.00391813,0.00471750,0.00102676,0.0 0391813,-0.00471750,0.00102676,0.,0.,0.00251301,0.,0.,0.00793909,-0.07 869551,-0.05702472,0.,0.00301917,-0.00173824,0.,-0.00645022,-0.0014855 2,0.00208898,-0.00645022,-0.00148552,-0.00208898,-0.00079083,-0.000190 63,0.,-0.00038831,0.00098132,0.,0.08913820,-0.05552387,-0.05433547,0., 0.00070375,-0.00153625,0.,-0.00121227,0.00160900,-0.00019199,-0.001212 27,0.00160900,0.00019199,-0.00019063,0.00014623,0.,0.00004543,0.000731 69,0.,0.06248938,0.05739943,0.,0.,-0.00799696,0.,0.,-0.00399403,0.0054 5039,0.00057722,0.00091535,-0.00545039,-0.00057722,0.00091535,0.,0.,0. 00053582,0.,0.,0.00047801,0.,0.,0.00663344,-0.01215480,0.01629292,0.,0 .00159280,-0.00126246,0.,-0.00130245,0.00472370,0.00191305,-0.00130245 ,0.00472370,-0.00191305,-0.00038831,0.00004543,0.,-0.00018306,0.000619 86,0.,0.00061771,-0.00509953,0.,0.01312056,0.01508151,-0.15736948,0.,- 0.00387035,0.00002206,0.,0.00438868,-0.00401640,-0.00160811,0.00438869 ,-0.00401640,0.00160811,0.00098132,0.00073169,0.,0.00061986,-0.0005214 9,0.,-0.00154608,-0.00562363,0.,-0.02004363,0.17079366,0.,0.,-0.009060 39,0.,0.,-0.00461132,0.00391813,-0.00471750,0.00102676,-0.00391813,0.0 0471750,0.00102676,0.,0.,0.00047801,0.,0.,0.00068808,0.,0.,0.00251301, 0.,0.,0.00793909||-0.00001910,0.00002196,0.,0.00001910,-0.00002196,0., 0.,0.,-0.00004626,0.,0.,0.00004626,-0.00001638,-0.00000994,0.,-0.00000 075,0.00004256,0.,0.00001638,0.00000994,0.,0.00000075,-0.00004256,0.|| |@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 14:10:27 2013.