Entering Gaussian System, Link 0=g09 Input=/work/ah404/AL2CL4BR2/trans_Br_Al2Cl4Br2_Freq.com Output=/work/ah404/AL2CL4BR2/trans_Br_Al2Cl4Br2_Freq.log Initial command: /apps/gaussian/g09/g09/l1.exe /tmp/pbs.2284525.cx1b/Gau-8591.inp -scrdir=/tmp/pbs.2284525.cx1b/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 8592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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). 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 26-Sep-2012 ****************************************** %chk=trans_Br_Al2Cl4Br2_Freq.chk %mem=8000MB %nprocshare=4 Will use up to 4 processors via shared memory. ------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput pseudo=cards ------------------------------------------------------- 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=-5/1,2,3; 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; ----------------------- trans_Br_Al2Cl4Br2_Freq ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.94416 -1.3215 0. Al -0.94402 1.32147 0. Cl -3.02349 1.0631 0. Cl 3.02359 -1.06299 0. Cl -0.00003 -0.00009 1.62696 Cl -0.00003 -0.00009 -1.62696 Br -0.00003 3.37877 0. Br -0.00005 -3.37873 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 0.944161 -1.321501 0.000000 2 13 0 -0.944019 1.321471 0.000000 3 17 0 -3.023494 1.063101 0.000000 4 17 0 3.023595 -1.062985 0.000000 5 17 0 -0.000028 -0.000094 1.626956 6 17 0 -0.000028 -0.000094 -1.626956 7 35 0 -0.000028 3.378770 0.000000 8 35 0 -0.000047 -3.378725 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248157 0.000000 3 Cl 4.629105 2.095464 0.000000 4 Cl 2.095442 4.628995 6.409955 0.000000 5 Cl 2.298825 2.298834 3.594262 3.594304 0.000000 6 Cl 2.298825 2.298834 3.594262 3.594304 3.253912 7 Br 4.794167 2.263537 3.808368 5.373219 3.750161 8 Br 2.263559 4.794051 5.373179 3.808551 3.749951 6 7 8 6 Cl 0.000000 7 Br 3.750161 0.000000 8 Br 3.749951 6.757495 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.944161 -1.321501 0.000000 2 13 0 -0.944019 1.321471 0.000000 3 17 0 -3.023494 1.063101 0.000000 4 17 0 3.023595 -1.062985 0.000000 5 17 0 -0.000028 -0.000094 1.626956 6 17 0 -0.000028 -0.000094 -1.626956 7 35 0 -0.000028 3.378770 0.000000 8 35 0 -0.000047 -3.378725 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6243775 0.2272985 0.1898080 General basis read from cards: (5D, 7F) 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 P 1 1.00 0.000000000000 0.3760000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4340000000D+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 P 1 1.00 0.000000000000 0.3760000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4340000000D+00 0.1000000000D+01 **** ====================================================================================================== 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 ====================================================================================================== There are 92 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 354 primitive gaussians, 148 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.3792908163 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 9.80D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 7223 LenC2= 864 LenP2D= 4695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 140 RedAO= T NBF= 92 48 NBsUse= 140 1.00D-06 NBFU= 92 48 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.76D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=62605961. SCF Done: E(RB3LYP) = -2352.43146891 A.U. after 11 cycles Convg = 0.4372D-08 -V/T = 2.0097 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 140 NOA= 54 NOB= 54 NVA= 86 NVB= 86 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 7223 LenC2= 864 LenP2D= 4695. 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=61614817. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 1.94D-14 4.17D-09 XBig12= 1.13D+02 3.59D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.94D-14 4.17D-09 XBig12= 1.09D+01 8.01D-01. 24 vectors produced by pass 2 Test12= 1.94D-14 4.17D-09 XBig12= 2.19D-01 9.21D-02. 24 vectors produced by pass 3 Test12= 1.94D-14 4.17D-09 XBig12= 1.57D-02 2.67D-02. 24 vectors produced by pass 4 Test12= 1.94D-14 4.17D-09 XBig12= 3.85D-05 1.38D-03. 24 vectors produced by pass 5 Test12= 1.94D-14 4.17D-09 XBig12= 9.76D-08 7.66D-05. 9 vectors produced by pass 6 Test12= 1.94D-14 4.17D-09 XBig12= 1.08D-10 2.49D-06. 3 vectors produced by pass 7 Test12= 1.94D-14 4.17D-09 XBig12= 1.65D-13 7.79D-08. 1 vectors produced by pass 8 Test12= 1.94D-14 4.17D-09 XBig12= 2.19D-16 4.23D-09. Inverted reduced A of dimension 157 with in-core refinement. Isotropic polarizability for W= 0.000000 114.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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") (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 -- -101.58914-101.58912-101.53525-101.53524 -56.16320 Alpha occ. eigenvalues -- -56.16318 -9.52472 -9.52466 -9.46895 -9.46893 Alpha occ. eigenvalues -- -7.28270 -7.28268 -7.28182 -7.28181 -7.27839 Alpha occ. eigenvalues -- -7.27836 -7.22857 -7.22856 -7.22393 -7.22391 Alpha occ. eigenvalues -- -7.22371 -7.22369 -4.24946 -4.24945 -2.80363 Alpha occ. eigenvalues -- -2.80362 -2.80275 -2.80271 -2.80092 -2.80091 Alpha occ. eigenvalues -- -0.90767 -0.88478 -0.83513 -0.83338 -0.77767 Alpha occ. eigenvalues -- -0.77670 -0.50924 -0.50595 -0.46098 -0.43132 Alpha occ. eigenvalues -- -0.42869 -0.40949 -0.40751 -0.39863 -0.38992 Alpha occ. eigenvalues -- -0.37205 -0.35468 -0.35112 -0.34765 -0.34619 Alpha occ. eigenvalues -- -0.32667 -0.32129 -0.32100 -0.31901 Alpha virt. eigenvalues -- -0.06173 -0.04717 -0.03252 0.01059 0.01662 Alpha virt. eigenvalues -- 0.02344 0.02511 0.03202 0.05488 0.05495 Alpha virt. eigenvalues -- 0.05565 0.05745 0.06771 0.07769 0.08289 Alpha virt. eigenvalues -- 0.12235 0.13510 0.16965 0.17430 0.18294 Alpha virt. eigenvalues -- 0.19664 0.20912 0.27407 0.31072 0.31098 Alpha virt. eigenvalues -- 0.32500 0.33476 0.37530 0.38163 0.38179 Alpha virt. eigenvalues -- 0.38295 0.41612 0.46160 0.47297 0.48668 Alpha virt. eigenvalues -- 0.49876 0.50427 0.52163 0.52300 0.53789 Alpha virt. eigenvalues -- 0.54773 0.55596 0.55727 0.57443 0.57705 Alpha virt. eigenvalues -- 0.58488 0.58796 0.59188 0.59416 0.59618 Alpha virt. eigenvalues -- 0.61909 0.62215 0.65259 0.65273 0.67150 Alpha virt. eigenvalues -- 0.68867 0.68952 0.69093 0.70604 0.71558 Alpha virt. eigenvalues -- 0.72872 0.76725 0.80169 0.82107 0.84564 Alpha virt. eigenvalues -- 0.84764 0.85142 0.85159 0.85785 0.86083 Alpha virt. eigenvalues -- 0.86315 0.89437 0.91953 0.93445 0.95851 Alpha virt. eigenvalues -- 0.96177 1.00195 1.01752 1.09667 1.09799 Alpha virt. eigenvalues -- 1.10315 1.14912 1.25853 1.26263 19.50786 Alpha virt. eigenvalues -- 19.59754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.193106 -0.030491 -0.006825 0.429932 0.202118 0.202118 2 Al -0.030491 11.193104 0.429929 -0.006825 0.202114 0.202114 3 Cl -0.006825 0.429929 16.819360 -0.000003 -0.019021 -0.019021 4 Cl 0.429932 -0.006825 -0.000003 16.819317 -0.019019 -0.019019 5 Cl 0.202118 0.202114 -0.019021 -0.019019 16.888920 -0.050672 6 Cl 0.202118 0.202114 -0.019021 -0.019019 -0.050672 16.888920 7 Br 0.002060 0.412821 -0.018780 0.001158 -0.017484 -0.017484 8 Br 0.412814 0.002060 0.001158 -0.018771 -0.017494 -0.017494 7 8 1 Al 0.002060 0.412814 2 Al 0.412821 0.002060 3 Cl -0.018780 0.001158 4 Cl 0.001158 -0.018771 5 Cl -0.017484 -0.017494 6 Cl -0.017484 -0.017494 7 Br 6.876839 -0.000213 8 Br -0.000213 6.876877 Mulliken atomic charges: 1 1 Al 0.595169 2 Al 0.595172 3 Cl -0.186797 4 Cl -0.186770 5 Cl -0.169461 6 Cl -0.169461 7 Br -0.238916 8 Br -0.238937 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.595169 2 Al 0.595172 3 Cl -0.186797 4 Cl -0.186770 5 Cl -0.169461 6 Cl -0.169461 7 Br -0.238916 8 Br -0.238937 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.821664 2 Al 1.821664 3 Cl -0.580525 4 Cl -0.580513 5 Cl -0.718970 6 Cl -0.718970 7 Br -0.522172 8 Br -0.522178 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.821664 2 Al 1.821664 3 Cl -0.580525 4 Cl -0.580513 5 Cl -0.718970 6 Cl -0.718970 7 Br -0.522172 8 Br -0.522178 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2630.9476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 0.0000 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.1864 YY= -113.4354 ZZ= -103.2669 XY= 1.4403 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5568 YY= -2.8058 ZZ= 7.3627 XY= 1.4403 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0057 ZZZ= 0.0000 XYY= 0.0004 XXY= -0.0025 XXZ= 0.0000 XZZ= -0.0009 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1721.8433 YYYY= -2713.1089 ZZZZ= -524.0340 XXXY= 369.6028 XXXZ= 0.0000 YYYX= 370.3244 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -737.7168 XXZZ= -364.5097 YYZZ= -534.3025 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 103.1098 N-N= 8.243792908163D+02 E-N=-7.232336055320D+03 KE= 2.329842104483D+03 Symmetry A' KE= 1.735845516987D+03 Symmetry A" KE= 5.939965874953D+02 Exact polarizability: 118.553 3.530 138.535 0.000 0.000 86.930 Approx polarizability: 170.149 16.092 182.704 0.000 0.000 132.420 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 7223 LenC2= 901 LenP2D= 6223. 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 --- 0.0015 0.0035 0.0035 0.7609 1.5355 3.9967 Low frequencies --- 17.9955 49.1444 72.8978 Diagonal vibrational polarizability: 65.6652611 100.8275273 37.2395383 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 -- 17.9955 49.1444 72.8978 Red. masses -- 43.7933 46.9504 52.2023 Frc consts -- 0.0084 0.0668 0.1634 IR Inten -- 0.3839 0.0224 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.13 -0.04 0.00 0.00 0.00 0.16 -0.10 -0.22 0.00 2 13 0.13 -0.04 0.00 0.00 0.00 0.16 0.10 0.22 0.00 3 17 0.18 -0.44 0.00 0.00 0.00 0.55 0.06 0.48 0.00 4 17 0.18 -0.44 0.00 0.00 0.00 0.55 -0.06 -0.48 0.00 5 17 0.37 0.13 0.00 0.00 0.00 0.17 0.00 0.00 -0.08 6 17 0.37 0.13 0.00 0.00 0.00 0.17 0.00 0.00 0.08 7 35 -0.28 0.15 0.00 0.00 0.00 -0.38 -0.23 0.39 0.00 8 35 -0.28 0.15 0.00 0.00 0.00 -0.38 0.23 -0.39 0.00 4 5 6 A' A" A" Frequencies -- 105.0990 109.3602 118.2137 Red. masses -- 39.4372 36.5395 34.7128 Frc consts -- 0.2567 0.2575 0.2858 IR Inten -- 0.0000 0.0000 7.7124 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 -0.12 0.00 0.00 0.00 0.12 0.00 0.00 0.33 2 13 0.27 0.12 0.00 0.00 0.00 -0.12 0.00 0.00 0.33 3 17 0.35 -0.47 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 4 17 -0.35 0.47 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 5 17 0.00 0.00 0.04 0.46 0.45 0.00 0.00 0.00 0.45 6 17 0.00 0.00 -0.04 -0.46 -0.45 0.00 0.00 0.00 0.45 7 35 0.09 0.24 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 8 35 -0.09 -0.24 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 8 9 A' A" A' Frequencies -- 119.9994 158.0452 159.8705 Red. masses -- 37.6349 31.2713 39.2620 Frc consts -- 0.3193 0.4602 0.5912 IR Inten -- 12.4148 0.0000 6.7448 Atom AN X Y Z X Y Z X Y Z 1 13 0.24 -0.20 0.00 0.00 0.00 0.52 -0.17 -0.08 0.00 2 13 0.24 -0.20 0.00 0.00 0.00 -0.52 -0.17 -0.08 0.00 3 17 0.17 0.47 0.00 0.00 0.00 0.28 -0.22 0.20 0.00 4 17 0.17 0.47 0.00 0.00 0.00 -0.28 -0.22 0.20 0.00 5 17 0.13 -0.29 0.00 -0.28 0.26 0.00 0.42 0.38 0.00 6 17 0.13 -0.29 0.00 0.28 -0.26 0.00 0.42 0.38 0.00 7 35 -0.22 -0.01 0.00 0.00 0.00 0.09 -0.03 -0.23 0.00 8 35 -0.22 -0.01 0.00 0.00 0.00 -0.09 -0.03 -0.23 0.00 10 11 12 A' A" A' Frequencies -- 192.6520 263.0670 281.6153 Red. masses -- 36.4898 31.0486 37.8734 Frc consts -- 0.7979 1.2660 1.7697 IR Inten -- 0.0000 0.0000 29.4735 Atom AN X Y Z X Y Z X Y Z 1 13 -0.36 0.24 0.00 0.00 0.00 0.50 0.21 0.00 0.00 2 13 0.36 -0.24 0.00 0.00 0.00 -0.50 0.21 0.00 0.00 3 17 0.40 0.17 0.00 0.00 0.00 -0.04 0.38 0.02 0.00 4 17 -0.40 -0.17 0.00 0.00 0.00 0.04 0.38 0.02 0.00 5 17 0.00 0.00 0.27 0.29 -0.41 0.00 -0.34 0.39 0.00 6 17 0.00 0.00 -0.27 -0.29 0.41 0.00 -0.34 0.39 0.00 7 35 -0.15 -0.17 0.00 0.00 0.00 -0.02 -0.09 -0.18 0.00 8 35 0.15 0.17 0.00 0.00 0.00 0.02 -0.09 -0.18 0.00 13 14 15 A' A" A' Frequencies -- 308.5254 411.5446 421.4224 Red. masses -- 36.5288 29.3493 30.2848 Frc consts -- 2.0486 2.9287 3.1689 IR Inten -- 0.0000 139.3284 453.3558 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.11 0.00 0.00 0.00 0.59 -0.18 0.61 0.00 2 13 -0.08 -0.11 0.00 0.00 0.00 0.59 -0.18 0.61 0.00 3 17 -0.24 0.00 0.00 0.00 0.00 -0.04 0.17 0.00 0.00 4 17 0.24 0.00 0.00 0.00 0.00 -0.04 0.17 0.00 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.10 -0.17 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.10 -0.17 0.00 7 35 0.06 0.13 0.00 0.00 0.00 -0.02 -0.06 -0.13 0.00 8 35 -0.06 -0.13 0.00 0.00 0.00 -0.02 -0.06 -0.13 0.00 16 17 18 A' A' A' Frequencies -- 461.0796 572.6765 578.3591 Red. masses -- 29.6969 29.3955 29.3606 Frc consts -- 3.7197 5.6800 5.7864 IR Inten -- 0.0001 0.0026 318.0812 Atom AN X Y Z X Y Z X Y Z 1 13 -0.14 0.65 0.00 0.58 0.17 0.00 0.56 0.25 0.00 2 13 0.14 -0.65 0.00 -0.58 -0.17 0.00 0.56 0.24 0.00 3 17 -0.10 0.01 0.00 0.36 0.04 0.00 -0.34 -0.05 0.00 4 17 0.10 -0.01 0.00 -0.36 -0.04 0.00 -0.34 -0.05 0.00 5 17 0.00 0.00 -0.18 0.00 0.00 0.03 -0.02 0.00 0.00 6 17 0.00 0.00 0.18 0.00 0.00 -0.03 -0.02 0.00 0.00 7 35 0.05 0.13 0.00 0.03 0.05 0.00 -0.03 -0.06 0.00 8 35 -0.05 -0.13 0.00 -0.03 -0.05 0.00 -0.03 -0.06 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 -- 2890.465037939.960179508.24476 X -0.21136 0.97741 0.00000 Y 0.97741 0.21136 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) 0.02997 0.01091 0.00911 Rotational constants (GHZ): 0.62438 0.22730 0.18981 Zero-point vibrational energy 26327.2 (Joules/Mol) 6.29236 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.89 70.71 104.88 151.21 157.34 (Kelvin) 170.08 172.65 227.39 230.02 277.18 378.49 405.18 443.90 592.12 606.33 663.39 823.95 832.13 Zero-point correction= 0.010028 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034107 Sum of electronic and zero-point Energies= -2352.421441 Sum of electronic and thermal Energies= -2352.408902 Sum of electronic and thermal Enthalpies= -2352.407958 Sum of electronic and thermal Free Energies= -2352.465576 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.761 121.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.745 Vibrational 12.384 30.799 44.057 Vibration 1 0.593 1.986 6.844 Vibration 2 0.595 1.978 4.852 Vibration 3 0.599 1.967 4.074 Vibration 4 0.605 1.945 3.357 Vibration 5 0.606 1.942 3.280 Vibration 6 0.608 1.934 3.129 Vibration 7 0.609 1.933 3.100 Vibration 8 0.621 1.894 2.573 Vibration 9 0.622 1.892 2.551 Vibration 10 0.635 1.850 2.202 Vibration 11 0.670 1.741 1.641 Vibration 12 0.681 1.708 1.524 Vibration 13 0.698 1.657 1.370 Vibration 14 0.776 1.445 0.921 Vibration 15 0.784 1.424 0.887 Vibration 16 0.819 1.336 0.763 Vibration 17 0.929 1.090 0.499 Vibration 18 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.487785D+16 15.688228 36.123480 Total V=0 0.199780D+21 20.300552 46.743749 Vib (Bot) 0.355853D+01 0.551271 1.269348 Vib (Bot) 1 0.115118D+02 1.061142 2.443370 Vib (Bot) 2 0.420679D+01 0.623951 1.436699 Vib (Bot) 3 0.282807D+01 0.451490 1.039595 Vib (Bot) 4 0.195074D+01 0.290199 0.668207 Vib (Bot) 5 0.187307D+01 0.272555 0.627580 Vib (Bot) 6 0.172942D+01 0.237901 0.547788 Vib (Bot) 7 0.170299D+01 0.231212 0.532385 Vib (Bot) 8 0.127993D+01 0.107185 0.246803 Vib (Bot) 9 0.126461D+01 0.101956 0.234763 Vib (Bot) 10 0.103786D+01 0.016139 0.037162 Vib (Bot) 11 0.737217D+00 -0.132405 -0.304873 Vib (Bot) 12 0.682128D+00 -0.166134 -0.382538 Vib (Bot) 13 0.613416D+00 -0.212245 -0.488712 Vib (Bot) 14 0.429401D+00 -0.367137 -0.845365 Vib (Bot) 15 0.416206D+00 -0.380692 -0.876576 Vib (Bot) 16 0.368561D+00 -0.433490 -0.998148 Vib (Bot) 17 0.268037D+00 -0.571806 -1.316632 Vib (Bot) 18 0.263906D+00 -0.578551 -1.332162 Vib (V=0) 0.145745D+06 5.163595 11.889616 Vib (V=0) 1 0.120226D+02 1.079999 2.486790 Vib (V=0) 2 0.473640D+01 0.675448 1.555277 Vib (V=0) 3 0.337193D+01 0.527879 1.215486 Vib (V=0) 4 0.251380D+01 0.400330 0.921794 Vib (V=0) 5 0.243866D+01 0.387151 0.891449 Vib (V=0) 6 0.230025D+01 0.361775 0.833018 Vib (V=0) 7 0.227487D+01 0.356957 0.821924 Vib (V=0) 8 0.187412D+01 0.272798 0.628141 Vib (V=0) 9 0.185987D+01 0.269482 0.620505 Vib (V=0) 10 0.165202D+01 0.218016 0.502000 Vib (V=0) 11 0.139078D+01 0.143258 0.329865 Vib (V=0) 12 0.134575D+01 0.128965 0.296954 Vib (V=0) 13 0.129138D+01 0.111053 0.255710 Vib (V=0) 14 0.115908D+01 0.064113 0.147626 Vib (V=0) 15 0.115056D+01 0.060909 0.140248 Vib (V=0) 16 0.112116D+01 0.049667 0.114362 Vib (V=0) 17 0.106731D+01 0.028292 0.065144 Vib (V=0) 18 0.106537D+01 0.027502 0.063325 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.528798D+07 6.723290 15.480946 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000020849 -0.000104368 0.000000000 2 13 -0.000039245 0.000095621 0.000000000 3 17 -0.000009345 -0.000012154 0.000000000 4 17 0.000013445 0.000010859 0.000000000 5 17 0.000002666 0.000004900 0.000067535 6 17 0.000002666 0.000004900 -0.000067535 7 35 -0.000008072 -0.000018171 0.000000000 8 35 0.000017036 0.000018412 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104368 RMS 0.000036942 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. Eigenvalues --- 0.00058 0.00478 0.01079 0.01690 0.01723 Eigenvalues --- 0.01957 0.02255 0.03014 0.03866 0.05424 Eigenvalues --- 0.08319 0.11826 0.13807 0.19103 0.23458 Eigenvalues --- 0.27239 0.37990 0.38911 Angle between quadratic step and forces= 48.76 degrees. ClnCor: largest displacement from symmetrization is 7.47D-12 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= -0.000006 0.000005 0.000000 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.78421 0.00002 0.00000 0.00013 0.00011 1.78431 Y1 -2.49727 -0.00010 0.00000 -0.00077 -0.00078 -2.49806 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.78394 -0.00004 0.00000 -0.00033 -0.00032 -1.78426 Y2 2.49722 0.00010 0.00000 0.00079 0.00081 2.49803 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -5.71358 -0.00001 0.00000 -0.00026 -0.00025 -5.71383 Y3 2.00897 -0.00001 0.00000 0.00002 0.00006 2.00903 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 5.71377 0.00001 0.00000 0.00013 0.00012 5.71388 Y4 -2.00875 0.00001 0.00000 -0.00028 -0.00032 -2.00907 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -0.00005 0.00000 0.00000 0.00009 0.00008 0.00003 Y5 -0.00018 0.00000 0.00000 0.00016 0.00017 -0.00001 Z5 3.07450 0.00007 0.00000 0.00021 0.00021 3.07471 X6 -0.00005 0.00000 0.00000 0.00009 0.00008 0.00003 Y6 -0.00018 0.00000 0.00000 0.00016 0.00017 -0.00001 Z6 -3.07450 -0.00007 0.00000 -0.00021 -0.00021 -3.07471 X7 -0.00005 -0.00001 0.00000 -0.00019 -0.00016 -0.00021 Y7 6.38495 -0.00002 0.00000 0.00052 0.00052 6.38547 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -0.00009 0.00002 0.00000 0.00039 0.00035 0.00026 Y8 -6.38486 0.00002 0.00000 -0.00064 -0.00063 -6.38550 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000810 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-9.422400D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 26 15:55:35 2012.