Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1164. 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 20-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_3\HC_AL2BR2CL4_ISO3_OPT3 _FREQ1.chk 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; ------------------------- AL2BR2CL4 ISO3 OPT3 FREQ1 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62293 0.46039 Al 0. -1.62293 0.46039 Cl 0. 2.61979 2.3017 Cl -1.62706 0. 0.45096 Cl 1.62706 0. 0.45096 Cl 0. -2.61979 2.3017 Br 0. 2.76285 -1.50801 Br 0. -2.76285 -1.50801 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 0.000000 1.622929 0.460386 2 13 0 0.000000 -1.622929 0.460386 3 17 0 0.000000 2.619787 2.301699 4 17 0 -1.627058 0.000000 0.450964 5 17 0 1.627058 0.000000 0.450964 6 17 0 0.000000 -2.619787 2.301699 7 35 0 0.000000 2.762850 -1.508008 8 35 0 0.000000 -2.762850 -1.508008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245858 0.000000 3 Cl 2.093838 4.625048 0.000000 4 Cl 2.298109 2.298109 3.596640 0.000000 5 Cl 2.298109 2.298109 3.596640 3.254116 0.000000 6 Cl 4.625048 2.093838 5.239574 3.596640 3.596640 7 Br 2.274642 4.807248 3.812392 3.757423 3.757423 8 Br 4.807248 2.274642 6.594441 3.757423 3.757423 6 7 8 6 Cl 0.000000 7 Br 6.594441 0.000000 8 Br 3.812392 5.525700 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622929 0.460386 2 13 0 0.000000 -1.622929 0.460386 3 17 0 0.000000 2.619787 2.301699 4 17 0 -1.627058 0.000000 0.450964 5 17 0 1.627058 0.000000 0.450964 6 17 0 0.000000 -2.619787 2.301699 7 35 0 0.000000 2.762850 -1.508008 8 35 0 0.000000 -2.762850 -1.508008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381833 0.2511694 0.1958184 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8935954519 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626680 A.U. after 12 cycles NFock= 12 Conv=0.50D-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= 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 symmetry-blocked form, NReq=37666058. 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 4.48D+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= 1.07D+01 8.43D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.53D-01 1.69D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.43D-02 2.36D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 8.38D-05 1.90D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.40D-07 1.06D-04. 8 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 4.57D-10 4.01D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.10D-12 1.75D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.72D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.75D-15 Solved reduced A of dimension 103 with 15 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53727-101.53727 -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 -2.80448 -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 0.03034 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 -- 1.14468 1.25499 1.25845 19.15949 19.51540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289947 -0.043749 0.420059 0.199067 0.199067 -0.004526 2 Al -0.043749 11.289947 -0.004526 0.199067 0.199067 0.420059 3 Cl 0.420059 -0.004526 16.823537 -0.018400 -0.018400 0.000022 4 Cl 0.199067 0.199067 -0.018400 16.884120 -0.050098 -0.018400 5 Cl 0.199067 0.199067 -0.018400 -0.050098 16.884120 -0.018400 6 Cl -0.004526 0.420059 0.000022 -0.018400 -0.018400 16.823537 7 Br 0.449387 -0.002328 -0.017291 -0.018078 -0.018078 -0.000003 8 Br -0.002328 0.449387 -0.000003 -0.018078 -0.018078 -0.017291 7 8 1 Al 0.449387 -0.002328 2 Al -0.002328 0.449387 3 Cl -0.017291 -0.000003 4 Cl -0.018078 -0.018078 5 Cl -0.018078 -0.018078 6 Cl -0.000003 -0.017291 7 Br 6.755267 0.000005 8 Br 0.000005 6.755267 Mulliken charges: 1 1 Al 0.493077 2 Al 0.493077 3 Cl -0.184997 4 Cl -0.159200 5 Cl -0.159200 6 Cl -0.184997 7 Br -0.148880 8 Br -0.148880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493077 2 Al 0.493077 3 Cl -0.184997 4 Cl -0.159200 5 Cl -0.159200 6 Cl -0.184997 7 Br -0.148880 8 Br -0.148880 APT charges: 1 1 Al 1.822878 2 Al 1.822878 3 Cl -0.584115 4 Cl -0.722476 5 Cl -0.722476 6 Cl -0.584115 7 Br -0.516287 8 Br -0.516287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822878 2 Al 1.822878 3 Cl -0.584115 4 Cl -0.722476 5 Cl -0.722476 6 Cl -0.584115 7 Br -0.516287 8 Br -0.516287 Electronic spatial extent (au): = 2830.7603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1691 Tot= 0.1691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9073 YY= -116.8707 ZZ= -114.5088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5216 YY= -5.4417 ZZ= -3.0799 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.0517 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7142 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8060 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2795 YYYY= -3098.9731 ZZZZ= -1427.4003 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.9767 XXZZ= -330.3729 YYZZ= -767.8553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258935954519D+02 E-N=-7.235213476578D+03 KE= 2.329923207495D+03 Symmetry A1 KE= 1.052370452737D+03 Symmetry A2 KE= 1.119186259013D+02 Symmetry B1 KE= 4.820995470881D+02 Symmetry B2 KE= 6.835345817686D+02 Exact polarizability: 78.133 0.000 117.718 0.000 0.000 118.543 Approx polarizability: 110.999 0.000 143.340 0.000 0.000 171.540 4 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2591 -2.3977 -0.0043 -0.0032 -0.0026 1.2815 Low frequencies --- 17.1616 50.9090 78.5490 Diagonal vibrational polarizability: 41.1609738 98.5894904 73.7491528 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 A1 A2 A1 Frequencies -- 17.1616 50.9090 78.5490 Red. masses -- 51.7017 43.3031 42.3573 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 0.00 -0.09 0.12 0.00 0.00 0.00 0.13 -0.03 2 13 0.00 0.00 -0.09 -0.12 0.00 0.00 0.00 -0.13 -0.03 3 17 0.00 -0.37 0.11 0.61 0.00 0.00 0.00 0.55 -0.25 4 17 0.00 0.00 -0.39 0.00 0.12 0.00 0.08 0.00 0.15 5 17 0.00 0.00 -0.39 0.00 -0.12 0.00 -0.08 0.00 0.15 6 17 0.00 0.37 0.11 -0.61 0.00 0.00 0.00 -0.55 -0.25 7 35 0.00 0.41 0.15 -0.31 0.00 0.00 0.00 0.29 0.06 8 35 0.00 -0.41 0.15 0.31 0.00 0.00 0.00 -0.29 0.06 4 5 6 B2 B1 B2 Frequencies -- 98.9636 103.1820 120.5181 Red. masses -- 41.9960 37.9302 38.6301 Frc consts -- 0.2423 0.2379 0.3306 IR Inten -- 0.1738 2.7492 12.9167 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.15 0.36 -0.25 0.00 0.00 0.00 -0.28 -0.01 2 13 0.00 0.15 -0.36 -0.25 0.00 0.00 0.00 -0.28 0.01 3 17 0.00 0.38 0.25 0.03 0.00 0.00 0.00 0.37 -0.38 4 17 0.00 0.17 0.00 -0.32 0.00 0.54 0.00 -0.29 0.00 5 17 0.00 0.17 0.00 -0.32 0.00 -0.54 0.00 -0.29 0.00 6 17 0.00 0.38 -0.25 0.03 0.00 0.00 0.00 0.37 0.38 7 35 0.00 -0.30 0.15 0.21 0.00 0.00 0.00 0.06 0.23 8 35 0.00 -0.30 -0.15 0.21 0.00 0.00 0.00 0.06 -0.23 7 8 9 B1 A2 A1 Frequencies -- 122.6553 156.7600 158.4400 Red. masses -- 34.1950 31.3212 41.2673 Frc consts -- 0.3031 0.4535 0.6104 IR Inten -- 5.9923 0.0000 5.1451 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 0.00 0.00 0.53 0.00 0.00 0.00 0.06 -0.15 2 13 -0.25 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 -0.15 3 17 0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 0.05 4 17 -0.35 0.00 -0.36 0.00 0.38 0.00 0.02 0.00 0.55 5 17 -0.35 0.00 0.36 0.00 -0.38 0.00 -0.02 0.00 0.55 6 17 0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 0.05 7 35 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.21 8 35 0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.21 10 11 12 A1 A2 B2 Frequencies -- 193.9274 263.9101 278.8991 Red. masses -- 35.0491 31.0094 38.2999 Frc consts -- 0.7766 1.2725 1.7553 IR Inten -- 1.5821 0.0000 25.4460 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.18 -0.50 0.00 0.00 0.00 -0.10 -0.18 2 13 0.00 -0.39 0.18 0.50 0.00 0.00 0.00 -0.10 0.18 3 17 0.00 0.14 0.42 -0.04 0.00 0.00 0.00 -0.20 -0.32 4 17 0.27 0.00 -0.14 0.00 0.50 0.00 0.00 0.52 0.00 5 17 -0.27 0.00 -0.14 0.00 -0.50 0.00 0.00 0.52 0.00 6 17 0.00 -0.14 0.42 0.04 0.00 0.00 0.00 -0.20 0.32 7 35 0.00 0.02 -0.18 -0.01 0.00 0.00 0.00 -0.11 0.19 8 35 0.00 -0.02 -0.18 0.01 0.00 0.00 0.00 -0.11 -0.19 13 14 15 A1 B1 B2 Frequencies -- 308.6937 413.2181 419.9852 Red. masses -- 36.3720 29.3582 30.2077 Frc consts -- 2.0421 2.9535 3.1393 IR Inten -- 2.2104 149.0591 410.9516 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.05 -0.13 0.59 0.00 0.00 0.00 0.60 -0.22 2 13 0.00 -0.05 -0.13 0.59 0.00 0.00 0.00 0.60 0.22 3 17 0.00 -0.15 -0.20 -0.04 0.00 0.00 0.00 -0.09 -0.12 4 17 0.63 0.00 0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 5 17 -0.63 0.00 0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 6 17 0.00 0.15 -0.20 -0.04 0.00 0.00 0.00 -0.09 0.12 7 35 0.00 -0.07 0.12 -0.02 0.00 0.00 0.00 -0.08 0.12 8 35 0.00 0.07 0.12 -0.02 0.00 0.00 0.00 -0.08 -0.12 16 17 18 A1 B2 A1 Frequencies -- 461.1877 570.2873 582.3154 Red. masses -- 29.5959 29.4403 29.3166 Frc consts -- 3.7088 5.6413 5.8571 IR Inten -- 34.6669 32.3666 277.6527 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.61 -0.25 0.00 0.15 0.59 0.00 0.19 0.58 2 13 0.00 -0.61 -0.25 0.00 0.15 -0.59 0.00 -0.19 0.58 3 17 0.00 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.16 -0.31 4 17 -0.19 0.00 0.02 0.00 -0.01 0.00 -0.03 0.00 -0.02 5 17 0.19 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 -0.02 6 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.16 -0.31 7 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 8 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 ------------------- - 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 -- 3353.394997185.353699216.40245 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02583 0.01205 0.00940 Rotational constants (GHZ): 0.53818 0.25117 0.19582 Zero-point vibrational energy 26315.2 (Joules/Mol) 6.28949 (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) 173.40 176.47 225.54 227.96 279.02 379.71 401.27 444.14 594.53 604.26 663.55 820.52 837.82 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= -0.033487 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= -2352.449754 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.963 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.385 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 0.252867D+16 15.402892 35.466470 Total V=0 0.103066D+21 20.013115 46.081901 Vib (Bot) 0.365730D+01 0.563161 1.296726 Vib (Bot) 1 0.120715D+02 1.081760 2.490845 Vib (Bot) 2 0.406028D+01 0.608556 1.401252 Vib (Bot) 3 0.262243D+01 0.418704 0.964103 Vib (Bot) 4 0.207418D+01 0.316847 0.729567 Vib (Bot) 5 0.198775D+01 0.298361 0.687001 Vib (Bot) 6 0.169545D+01 0.229286 0.527950 Vib (Bot) 7 0.166508D+01 0.221434 0.509871 Vib (Bot) 8 0.129092D+01 0.110900 0.255358 Vib (Bot) 9 0.127659D+01 0.106050 0.244189 Vib (Bot) 10 0.103055D+01 0.013069 0.030093 Vib (Bot) 11 0.734553D+00 -0.133977 -0.308493 Vib (Bot) 12 0.689759D+00 -0.161302 -0.371412 Vib (Bot) 13 0.613022D+00 -0.212524 -0.489354 Vib (Bot) 14 0.427124D+00 -0.369446 -0.850681 Vib (Bot) 15 0.418089D+00 -0.378731 -0.872060 Vib (Bot) 16 0.368442D+00 -0.433631 -0.998472 Vib (Bot) 17 0.269797D+00 -0.568963 -1.310086 Vib (Bot) 18 0.261076D+00 -0.583233 -1.342943 Vib (V=0) 0.149068D+06 5.173384 11.912157 Vib (V=0) 1 0.125818D+02 1.099744 2.532253 Vib (V=0) 2 0.459095D+01 0.661902 1.524087 Vib (V=0) 3 0.316967D+01 0.501015 1.153629 Vib (V=0) 4 0.263360D+01 0.420549 0.968350 Vib (V=0) 5 0.254967D+01 0.406483 0.935963 Vib (V=0) 6 0.226764D+01 0.355575 0.818741 Vib (V=0) 7 0.223853D+01 0.349963 0.805819 Vib (V=0) 8 0.188437D+01 0.275166 0.633594 Vib (V=0) 9 0.187101D+01 0.272076 0.626479 Vib (V=0) 10 0.164544D+01 0.216282 0.498008 Vib (V=0) 11 0.138858D+01 0.142570 0.328279 Vib (V=0) 12 0.135192D+01 0.130951 0.301526 Vib (V=0) 13 0.129107D+01 0.110951 0.255473 Vib (V=0) 14 0.115760D+01 0.063558 0.146347 Vib (V=0) 15 0.115177D+01 0.061364 0.141296 Vib (V=0) 16 0.112109D+01 0.049639 0.114299 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 0.266725D+07 6.426064 14.796558 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000005084 -0.000018270 2 13 0.000000000 0.000005084 -0.000018270 3 17 0.000000000 -0.000002520 0.000003927 4 17 -0.000001999 0.000000000 0.000011795 5 17 0.000001999 0.000000000 0.000011795 6 17 0.000000000 0.000002520 0.000003927 7 35 0.000000000 0.000005267 0.000002548 8 35 0.000000000 -0.000005267 0.000002548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018270 RMS 0.000006824 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 --- 0.00058 0.00471 0.01112 0.01632 0.01664 Eigenvalues --- 0.01969 0.02234 0.03007 0.03880 0.05399 Eigenvalues --- 0.08369 0.11799 0.13756 0.19263 0.23346 Eigenvalues --- 0.26915 0.37784 0.39090 Angle between quadratic step and forces= 78.14 degrees. ClnCor: largest displacement from symmetrization is 3.11D-11 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.26D-28 for atom 4. TrRot= 0.000000 0.000000 -0.000052 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 3.06689 -0.00001 0.00000 -0.00005 -0.00005 3.06684 Z1 0.87000 -0.00002 0.00000 -0.00024 -0.00029 0.86971 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.06689 0.00001 0.00000 0.00005 0.00005 -3.06684 Z2 0.87000 -0.00002 0.00000 -0.00024 -0.00029 0.86971 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 4.95068 0.00000 0.00000 -0.00132 -0.00132 4.94936 Z3 4.34958 0.00000 0.00000 0.00049 0.00044 4.35002 X4 -3.07469 0.00000 0.00000 -0.00004 -0.00004 -3.07473 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.85220 0.00001 0.00000 -0.00071 -0.00076 0.85144 X5 3.07469 0.00000 0.00000 0.00004 0.00004 3.07473 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.85220 0.00001 0.00000 -0.00071 -0.00076 0.85144 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -4.95068 0.00000 0.00000 0.00132 0.00132 -4.94936 Z6 4.34958 0.00000 0.00000 0.00049 0.00044 4.35002 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 5.22103 0.00001 0.00000 0.00146 0.00146 5.22249 Z7 -2.84972 0.00000 0.00000 0.00066 0.00061 -2.84911 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -5.22103 -0.00001 0.00000 -0.00146 -0.00146 -5.22249 Z8 -2.84972 0.00000 0.00000 0.00066 0.00061 -2.84911 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001464 0.001800 YES RMS Displacement 0.000653 0.001200 YES Predicted change in Energy=-1.100786D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RB3LYP|Gen|Al2Br2Cl4|HC1312|20-Oct -2014|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||AL2BR 2CL4 ISO3 OPT3 FREQ1||0,1|Al,0.,1.622929,0.460386|Al,0.,-1.622929,0.46 0386|Cl,0.,2.619787,2.301699|Cl,-1.627058,0.,0.450964|Cl,1.627058,0.,0 .450964|Cl,0.,-2.619787,2.301699|Br,0.,2.76285,-1.508008|Br,0.,-2.7628 5,-1.508008||Version=EM64W-G09RevD.01|State=1-A1|HF=-2352.4162668|RMSD =5.018e-009|RMSF=6.824e-006|ZeroPoint=0.0100229|Thermal=0.0225672|Dipo le=0.,0.,0.0665228|DipoleDeriv=1.3036384,0.,0.,0.,2.2747974,-0.0186292 ,0.,-0.0289263,1.8901979,1.3036384,0.,0.,0.,2.2747974,0.0186292,0.,0.0 289263,1.8901979,-0.3116185,0.,0.,0.,-0.5822394,-0.2336425,0.,-0.31073 62,-0.8584858,-0.7023002,0.,0.0191927,0.,-1.1523826,0.,0.0088713,0.,-0 .3127461,-0.7023002,0.,-0.0191927,0.,-1.1523826,0.,-0.0088713,0.,-0.31 27461,-0.3116185,0.,0.,0.,-0.5822394,0.2336425,0.,0.3107362,-0.8584858 ,-0.2897197,0.,0.,0.,-0.5401754,0.2135591,0.,0.3062505,-0.7189661,-0.2 897197,0.,0.,0.,-0.5401754,-0.2135591,0.,-0.3062505,-0.7189661|Polar=7 8.1334456,0.,117.7182264,0.,0.,118.5431508|PG=C02V [SGV(Al2Br2Cl2),SGV '(Cl2)]|NImag=0||0.07914706,0.,0.15608057,0.,0.01185477,0.23881845,0.0 3627811,0.,0.,0.07914706,0.,-0.02302680,0.00010529,0.,0.15608057,0.,-0 .00010529,0.00563564,0.,-0.01185477,0.23881845,-0.00903563,0.,0.,-0.00 459136,0.,0.,0.00792144,0.,-0.04285424,-0.06192763,0.,0.00314366,0.000 03384,0.,0.04850148,0.,-0.06070590,-0.12656684,0.,0.00259255,-0.001568 74,0.,0.06873854,0.13526910,-0.04488680,-0.02452147,-0.00018806,-0.044 88680,0.02452147,-0.00018806,0.00102098,-0.00237845,-0.00079401,0.1065 7733,-0.01434031,-0.02974063,0.00005292,0.01434031,-0.02974063,-0.0000 5292,-0.00537574,-0.00478717,-0.00405283,0.,0.07016724,0.00019671,0.00 034052,-0.00936029,0.00019671,-0.00034052,-0.00936029,-0.00294300,-0.0 0443535,-0.00053290,0.00060538,0.,0.01672537,-0.04488680,0.02452147,0. 00018806,-0.04488680,-0.02452147,0.00018806,0.00102098,0.00237845,0.00 079401,-0.02068633,0.,-0.00019532,0.10657733,0.01434031,-0.02974063,0. 00005292,-0.01434031,-0.02974063,-0.00005292,0.00537574,-0.00478716,-0 .00405283,0.,0.00775041,0.,0.,0.07016724,-0.00019671,0.00034052,-0.009 36029,-0.00019671,-0.00034052,-0.00936029,0.00294300,-0.00443535,-0.00 053290,0.00019532,0.,0.00387579,-0.00060538,0.,0.01672537,-0.00459136, 0.,0.,-0.00903563,0.,0.,0.00054630,0.,0.,0.00102098,0.00537574,-0.0029 4300,0.00102098,-0.00537574,0.00294300,0.00792144,0.,0.00314366,-0.000 03384,0.,-0.04285424,0.06192763,0.,-0.00067330,-0.00050956,0.00237845, -0.00478716,0.00443535,-0.00237845,-0.00478717,0.00443535,0.,0.0485014 8,0.,-0.00259255,-0.00156874,0.,0.06070590,-0.12656684,0.,0.00050956,0 .00107116,-0.00079401,0.00405283,-0.00053290,0.00079401,0.00405283,-0. 00053290,0.,-0.06873854,0.13526910,-0.00801424,0.,0.,-0.00401034,0.,0. ,0.00251133,0.,0.,0.00092032,-0.00485385,0.00254127,0.00092032,0.00485 385,-0.00254127,0.00060595,0.,0.,0.00664698,0.,-0.03661416,0.04993025, 0.,0.00275222,0.00003469,0.,0.00204719,-0.00151058,-0.00199630,-0.0044 3104,0.00385849,0.00199630,-0.00443103,0.00385849,0.,-0.00059046,0.000 49940,0.,0.04179238,0.,0.04843181,-0.09636258,0.,-0.00243612,-0.001235 34,0.,0.00203934,-0.00705253,0.00058172,0.00362855,-0.00040739,-0.0005 8172,0.00362855,-0.00040739,0.,0.00052296,-0.00008635,0.,-0.05624290,0 .10473559,-0.00401034,0.,0.,-0.00801424,0.,0.,0.00060595,0.,0.,0.00092 032,0.00485385,0.00254127,0.00092032,-0.00485385,-0.00254127,0.0025113 3,0.,0.,0.00041969,0.,0.,0.00664698,0.,0.00275222,-0.00003469,0.,-0.03 661416,-0.04993025,0.,-0.00059046,-0.00049940,0.00199630,-0.00443103,- 0.00385849,-0.00199630,-0.00443104,-0.00385849,0.,0.00204719,0.0015105 8,0.,-0.00052509,0.00042783,0.,0.04179238,0.,0.00243612,-0.00123534,0. ,-0.04843181,-0.09636258,0.,-0.00052296,-0.00008635,0.00058172,-0.0036 2855,-0.00040739,-0.00058172,-0.00362855,-0.00040739,0.,-0.00203934,-0 .00705253,0.,-0.00042783,0.00081599,0.,0.05624290,0.10473559||0.,0.000 00508,0.00001827,0.,-0.00000508,0.00001827,0.,0.00000252,-0.00000393,0 .00000200,0.,-0.00001179,-0.00000200,0.,-0.00001179,0.,-0.00000252,-0. 00000393,0.,-0.00000527,-0.00000255,0.,0.00000527,-0.00000255|||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 14:51:47 2014.