Entering Link 1 = C:\G09W\l1.exe PID= 3604. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 16-Oct-2012 ****************************************** -------------------------------------------------------------- # freq b3lyp/gen nosymm geom=connectivity gfinput pseudo=cards -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- abc_isomer2_freq ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Cl 2.28012 8.73479 1.1613 Al 2.10935 6.77738 1.88356 Cl 1.00778 6.33112 3.60674 Al 3.69141 4.20534 0.17989 Br 1.43764 5.25174 0.03476 Br 4.36338 5.73134 2.02824 Cl 4.79318 4.6507 -1.54338 Cl 3.52028 2.24817 0.90265 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 17 0 2.280116 8.734789 1.161303 2 13 0 2.109352 6.777383 1.883559 3 17 0 1.007779 6.331122 3.606742 4 13 0 3.691410 4.205338 0.179891 5 35 0 1.437638 5.251742 0.034755 6 35 0 4.363376 5.731339 2.028238 7 17 0 4.793175 4.650698 -1.543378 8 17 0 3.520280 2.248168 0.902648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093383 0.000000 3 Cl 3.657407 2.093316 0.000000 4 Al 4.844672 3.467104 4.843980 0.000000 5 Br 3.756394 2.489349 3.756186 2.489079 0.000000 6 Br 3.756629 2.489129 3.756520 2.489298 3.572664 7 Cl 5.505503 4.844543 6.608841 2.093296 3.756513 8 Cl 6.609173 4.844243 5.504117 2.093365 3.756607 6 7 8 6 Br 0.000000 7 Cl 3.756189 0.000000 8 Cl 3.756360 3.657247 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5202590 0.2991163 0.2928914 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 13 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 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 7 17 No pseudopotential on this center. 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+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 0.1398310000D+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 **** 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 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 **** 7 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 **** 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 **** Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0498657255 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Symmetry not used in FoFCou. 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) = -2352.40631946 A.U. after 12 cycles Convg = 0.3721D-08 -V/T = 2.0097 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.20D+01 2.98D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 8.60D+00 6.63D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.06D-02 8.21D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 5.63D-04 5.97D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 9.46D-07 1.88D-04. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.66D-09 9.47D-06. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.94D-12 2.49D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 2.05D-15 9.41D-09. Inverted reduced A of dimension 153 with in-core refinement. Isotropic polarizability for W= 0.000000 107.03 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. ********************************************************************** Alpha occ. eigenvalues -- -101.53734-101.53734-101.53732-101.53732 -56.15904 Alpha occ. eigenvalues -- -56.15902 -9.47113 -9.47111 -9.47109 -9.47108 Alpha occ. eigenvalues -- -7.23077 -7.23076 -7.23075 -7.23074 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22602 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24813 -4.24812 -2.80224 Alpha occ. eigenvalues -- -2.80223 -2.80141 -2.80140 -2.79924 -2.79922 Alpha occ. eigenvalues -- -0.85445 -0.84202 -0.83147 -0.83135 -0.83026 Alpha occ. eigenvalues -- -0.82360 -0.49397 -0.48450 -0.43060 -0.42576 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40318 -0.38050 -0.37062 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35662 -0.35472 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06863 -0.06242 -0.03017 0.01474 0.01670 Alpha virt. eigenvalues -- 0.02761 0.02923 0.04715 0.08945 0.11973 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16252 0.17931 0.18190 Alpha virt. eigenvalues -- 0.21434 0.32020 0.32838 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34033 0.34115 0.34782 0.41244 0.43199 Alpha virt. eigenvalues -- 0.43426 0.43573 0.45082 0.45510 0.46128 Alpha virt. eigenvalues -- 0.48470 0.50127 0.50687 0.53935 0.55141 Alpha virt. eigenvalues -- 0.55990 0.57301 0.59708 0.60596 0.61076 Alpha virt. eigenvalues -- 0.61902 0.62566 0.62893 0.64008 0.67434 Alpha virt. eigenvalues -- 0.68136 0.68426 0.79570 0.84945 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89335 0.90278 0.91717 0.92676 Alpha virt. eigenvalues -- 0.94967 0.95385 0.98992 1.01990 1.20473 Alpha virt. eigenvalues -- 1.21266 1.27176 1.27705 19.05629 19.81347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828061 0.412341 -0.017309 -0.004219 -0.017820 -0.017813 2 Al 0.412341 11.303470 0.412367 -0.036911 0.213292 0.213445 3 Cl -0.017309 0.412367 16.828001 -0.004217 -0.017832 -0.017820 4 Al -0.004219 -0.036911 -0.004217 11.303479 0.213454 0.213301 5 Br -0.017820 0.213292 -0.017832 0.213454 6.815805 -0.047377 6 Br -0.017813 0.213445 -0.017820 0.213301 -0.047377 6.815805 7 Cl 0.000047 -0.004216 -0.000001 0.412380 -0.017818 -0.017830 8 Cl -0.000001 -0.004220 0.000048 0.412347 -0.017815 -0.017822 7 8 1 Cl 0.000047 -0.000001 2 Al -0.004216 -0.004220 3 Cl -0.000001 0.000048 4 Al 0.412380 0.412347 5 Br -0.017818 -0.017815 6 Br -0.017830 -0.017822 7 Cl 16.827990 -0.017317 8 Cl -0.017317 16.828065 Mulliken atomic charges: 1 1 Cl -0.183286 2 Al 0.490432 3 Cl -0.183235 4 Al 0.490386 5 Br -0.123889 6 Br -0.123888 7 Cl -0.183235 8 Cl -0.183285 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183286 2 Al 0.490432 3 Cl -0.183235 4 Al 0.490386 5 Br -0.123889 6 Br -0.123888 7 Cl -0.183235 8 Cl -0.183285 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Cl -0.587962 2 Al 1.847798 3 Cl -0.587853 4 Al 1.847782 5 Br -0.671966 6 Br -0.671966 7 Cl -0.587871 8 Cl -0.587962 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.587962 2 Al 1.847798 3 Cl -0.587853 4 Al 1.847782 5 Br -0.671966 6 Br -0.671966 7 Cl -0.587871 8 Cl -0.587962 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 18623.1995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0009 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.7972 YY= -114.8234 ZZ= -111.4258 XY= 1.6223 XZ= 4.9059 YZ= 0.1901 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5516 YY= -3.4746 ZZ= -0.0770 XY= 1.6223 XZ= 4.9059 YZ= 0.1901 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -937.9615 YYY= -1891.6768 ZZZ= -344.8750 XYY= -315.2386 XXY= -582.5402 XXZ= -82.7553 XZZ= -313.0577 YZZ= -611.4822 YYZ= -116.3865 XYZ= 29.1611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6654.8761 YYYY= -22958.9300 ZZZZ= -2172.4237 XXXY= -4800.2743 XXXZ= -535.5496 YYYX= -4998.4908 YYYZ= -2242.9377 ZZZX= -666.0155 ZZZY= -2197.9525 XXYY= -4670.8478 XXZZ= -1455.2873 YYZZ= -4064.8393 XXYZ= -551.9880 YYXZ= -64.0675 ZZXY= -1592.9043 N-N= 7.500498657255D+02 E-N=-7.084776285838D+03 KE= 2.329847278491D+03 Exact polarizability: 99.496 -8.407 116.078 -11.294 6.151 105.510 Approx polarizability: 139.716 -3.848 151.982 -8.501 1.124 145.468 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7049 -3.5062 -0.0042 -0.0031 -0.0031 4.5159 Low frequencies --- 15.4118 63.8004 86.1442 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 -- 15.4117 63.8004 86.1439 Red. masses -- 41.0360 34.9689 47.7770 Frc consts -- 0.0057 0.0839 0.2089 IR Inten -- 0.3257 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.26 -0.10 -0.37 0.41 0.07 0.28 0.34 0.06 0.24 2 13 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 17 -0.07 0.45 0.00 -0.41 -0.07 -0.28 -0.35 -0.05 -0.23 4 13 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 35 -0.09 -0.17 0.18 0.00 0.00 0.00 -0.13 -0.25 0.26 6 35 -0.09 -0.17 0.18 0.00 0.00 0.00 0.13 0.25 -0.26 7 17 -0.07 0.45 0.00 -0.41 -0.07 -0.28 0.35 0.05 0.23 8 17 0.26 -0.10 -0.37 0.41 0.07 0.28 -0.34 -0.06 -0.24 4 5 6 A A A Frequencies -- 86.8307 107.8784 111.1958 Red. masses -- 36.1730 44.4542 32.7422 Frc consts -- 0.1607 0.3048 0.2385 IR Inten -- 0.0000 4.5237 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 -0.26 0.25 0.31 0.35 0.06 0.24 -0.12 0.40 0.08 2 13 -0.09 0.15 0.10 -0.11 -0.02 -0.08 0.13 0.24 -0.25 3 17 -0.15 0.42 0.13 0.35 0.06 0.24 0.24 -0.18 -0.30 4 13 0.09 -0.15 -0.10 -0.11 -0.02 -0.08 -0.13 -0.24 0.25 5 35 0.12 0.02 0.08 -0.27 -0.05 -0.19 0.00 0.00 0.00 6 35 -0.12 -0.02 -0.08 -0.27 -0.05 -0.19 0.00 0.00 0.00 7 17 0.15 -0.42 -0.13 0.35 0.06 0.24 -0.24 0.18 0.30 8 17 0.26 -0.25 -0.31 0.35 0.06 0.24 0.12 -0.40 -0.08 7 8 9 A A A Frequencies -- 125.6765 135.0092 138.2882 Red. masses -- 40.8908 47.2312 39.3108 Frc consts -- 0.3805 0.5072 0.4429 IR Inten -- 8.2050 0.0000 7.0097 Atom AN X Y Z X Y Z X Y Z 1 17 0.26 -0.08 -0.36 0.29 0.05 0.20 0.10 -0.38 -0.06 2 13 -0.07 0.10 0.07 -0.24 -0.04 -0.16 -0.12 -0.22 0.23 3 17 0.06 -0.45 0.02 0.29 0.05 0.20 -0.22 0.16 0.29 4 13 -0.07 0.10 0.07 0.24 0.04 0.16 -0.12 -0.22 0.23 5 35 -0.12 0.20 0.13 0.18 -0.29 -0.19 0.09 0.17 -0.18 6 35 -0.12 0.20 0.13 -0.18 0.29 0.19 0.09 0.17 -0.18 7 17 0.06 -0.45 0.02 -0.29 -0.05 -0.20 -0.22 0.16 0.29 8 17 0.26 -0.08 -0.36 -0.29 -0.05 -0.20 0.10 -0.38 -0.06 10 11 12 A A A Frequencies -- 162.7431 197.2695 241.1673 Red. masses -- 53.6899 30.8507 36.9754 Frc consts -- 0.8378 0.7074 1.2671 IR Inten -- 0.0000 0.0000 100.1958 Atom AN X Y Z X Y Z X Y Z 1 17 0.16 0.07 -0.25 -0.02 0.00 -0.01 -0.06 -0.28 0.16 2 13 -0.13 0.22 0.14 0.56 0.09 0.38 0.22 -0.35 -0.23 3 17 -0.03 -0.29 0.11 -0.02 0.00 -0.01 0.15 0.13 -0.26 4 13 0.13 -0.22 -0.14 -0.56 -0.09 -0.38 0.22 -0.35 -0.23 5 35 0.39 0.06 0.27 0.09 -0.14 -0.09 -0.12 0.19 0.12 6 35 -0.39 -0.06 -0.27 -0.09 0.14 0.09 -0.12 0.19 0.12 7 17 0.03 0.29 -0.11 0.02 0.00 0.01 0.15 0.13 -0.26 8 17 -0.16 -0.07 0.25 0.02 0.00 0.01 -0.06 -0.28 0.16 13 14 15 A A A Frequencies -- 247.0106 341.4075 467.0951 Red. masses -- 36.4945 30.2231 30.6009 Frc consts -- 1.3119 2.0756 3.9336 IR Inten -- 0.0001 160.5542 345.8850 Atom AN X Y Z X Y Z X Y Z 1 17 0.07 0.30 -0.17 -0.06 -0.01 -0.04 -0.02 -0.31 0.11 2 13 -0.20 0.33 0.22 0.56 0.09 0.38 -0.24 0.39 0.26 3 17 -0.16 -0.14 0.28 -0.05 -0.01 -0.04 0.18 0.06 -0.27 4 13 0.20 -0.33 -0.22 0.56 0.09 0.38 -0.24 0.39 0.26 5 35 -0.19 -0.03 -0.13 -0.14 -0.02 -0.10 0.01 -0.02 -0.01 6 35 0.19 0.03 0.13 -0.14 -0.02 -0.10 0.01 -0.02 -0.01 7 17 0.16 0.14 -0.28 -0.05 -0.01 -0.04 0.18 0.06 -0.27 8 17 -0.07 -0.30 0.17 -0.06 -0.01 -0.04 -0.02 -0.31 0.11 16 17 18 A A A Frequencies -- 493.7697 608.8261 616.9961 Red. masses -- 30.0718 29.1503 29.0934 Frc consts -- 4.3198 6.3662 6.5254 IR Inten -- 0.0002 0.0002 331.8954 Atom AN X Y Z X Y Z X Y Z 1 17 0.02 0.29 -0.09 -0.02 -0.24 0.09 0.02 0.24 -0.09 2 13 0.25 -0.41 -0.27 0.21 0.40 -0.40 -0.21 -0.40 0.41 3 17 -0.16 -0.05 0.25 -0.14 -0.06 0.21 0.13 0.06 -0.21 4 13 -0.26 0.41 0.27 -0.21 -0.40 0.40 -0.21 -0.40 0.41 5 35 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 35 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.16 0.05 -0.25 0.14 0.06 -0.21 0.13 0.06 -0.21 8 17 -0.02 -0.29 0.09 0.02 0.24 -0.09 0.02 0.24 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 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 13 and mass 26.98154 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 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 -- 3468.928546033.576716161.81099 X -0.45648 0.81897 -0.34771 Y 0.74183 0.13456 -0.65695 Z 0.49124 0.55783 0.66897 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02497 0.01436 0.01406 Rotational constants (GHZ): 0.52026 0.29912 0.29289 Zero-point vibrational energy 25399.8 (Joules/Mol) 6.07070 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.17 91.79 123.94 124.93 155.21 (Kelvin) 159.99 180.82 194.25 198.97 234.15 283.83 346.99 355.39 491.21 672.04 710.42 875.96 887.72 Zero-point correction= 0.009674 (Hartree/Particle) Thermal correction to Energy= 0.022529 Thermal correction to Enthalpy= 0.023473 Thermal correction to Gibbs Free Energy= -0.034789 Sum of electronic and zero-point Energies= -2352.396645 Sum of electronic and thermal Energies= -2352.383790 Sum of electronic and thermal Enthalpies= -2352.382846 Sum of electronic and thermal Free Energies= -2352.441108 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.137 36.946 122.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.360 30.985 45.934 Vibration 1 0.593 1.986 7.152 Vibration 2 0.597 1.972 4.336 Vibration 3 0.601 1.959 3.746 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.307 Vibration 6 0.607 1.940 3.248 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.918 2.873 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.518 Vibration 11 0.637 1.844 2.158 Vibration 12 0.658 1.777 1.794 Vibration 13 0.661 1.768 1.752 Vibration 14 0.721 1.593 1.206 Vibration 15 0.824 1.323 0.746 Vibration 16 0.849 1.264 0.674 Vibration 17 0.968 1.013 0.435 Vibration 18 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.100377D+17 16.001634 36.845124 Total V=0 0.282804D+21 20.451486 47.091287 Vib (Bot) 0.952534D+01 0.978881 2.253956 Vib (Bot) 1 0.134428D+02 1.128490 2.598444 Vib (Bot) 2 0.323523D+01 0.509905 1.174099 Vib (Bot) 3 0.238833D+01 0.378095 0.870595 Vib (Bot) 4 0.236917D+01 0.374596 0.862539 Vib (Bot) 5 0.189939D+01 0.278615 0.641534 Vib (Bot) 6 0.184143D+01 0.265155 0.610543 Vib (Bot) 7 0.162387D+01 0.210552 0.484815 Vib (Bot) 8 0.150808D+01 0.178425 0.410838 Vib (Bot) 9 0.147105D+01 0.167628 0.385978 Vib (Bot) 10 0.124118D+01 0.093835 0.216064 Vib (Bot) 11 0.101182D+01 0.005105 0.011755 Vib (Bot) 12 0.812616D+00 -0.090115 -0.207497 Vib (Bot) 13 0.791248D+00 -0.101687 -0.234143 Vib (Bot) 14 0.543396D+00 -0.264883 -0.609916 Vib (Bot) 15 0.361996D+00 -0.441297 -1.016123 Vib (Bot) 16 0.334690D+00 -0.475357 -1.094551 Vib (Bot) 17 0.243030D+00 -0.614341 -1.414572 Vib (Bot) 18 0.237772D+00 -0.623840 -1.436445 Vib (V=0) 0.268369D+06 5.428733 12.500119 Vib (V=0) 1 0.139521D+02 1.144640 2.635630 Vib (V=0) 2 0.377364D+01 0.576760 1.328039 Vib (V=0) 3 0.294011D+01 0.468363 1.078447 Vib (V=0) 4 0.292135D+01 0.465584 1.072047 Vib (V=0) 5 0.246410D+01 0.391658 0.901827 Vib (V=0) 6 0.240811D+01 0.381676 0.878840 Vib (V=0) 7 0.219911D+01 0.342247 0.788052 Vib (V=0) 8 0.208881D+01 0.319898 0.736593 Vib (V=0) 9 0.205370D+01 0.312538 0.719644 Vib (V=0) 10 0.183811D+01 0.264371 0.608736 Vib (V=0) 11 0.162862D+01 0.211820 0.487735 Vib (V=0) 12 0.145412D+01 0.162600 0.374401 Vib (V=0) 13 0.143599D+01 0.157151 0.361853 Vib (V=0) 14 0.123843D+01 0.092872 0.213845 Vib (V=0) 15 0.111729D+01 0.048164 0.110902 Vib (V=0) 16 0.110168D+01 0.042055 0.096835 Vib (V=0) 17 0.105593D+01 0.023637 0.054426 Vib (V=0) 18 0.105366D+01 0.022699 0.052266 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406524D+07 6.609086 15.217982 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000004906 0.000009075 -0.000004990 2 13 0.000008445 -0.000003952 0.000002365 3 17 -0.000006660 -0.000003645 0.000006254 4 13 -0.000005956 0.000000560 -0.000005194 5 35 -0.000026274 -0.000003619 -0.000019174 6 35 0.000022487 0.000008349 0.000023619 7 17 0.000010528 0.000009225 -0.000013112 8 17 -0.000007477 -0.000015994 0.000010232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026274 RMS 0.000011853 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 --- 0.00039 0.00539 0.01025 0.01519 0.01533 Eigenvalues --- 0.02043 0.02452 0.02870 0.03282 0.04723 Eigenvalues --- 0.06396 0.09888 0.11523 0.15675 0.25824 Eigenvalues --- 0.28444 0.41464 0.42439 Angle between quadratic step and forces= 69.89 degrees. Linear search not attempted -- first point. TrRot= 0.000026 0.000043 -0.000043 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.30879 0.00000 0.00000 0.00059 0.00061 4.30941 Y1 16.50636 0.00001 0.00000 -0.00057 -0.00053 16.50583 Z1 2.19454 0.00000 0.00000 -0.00084 -0.00088 2.19366 X2 3.98610 0.00001 0.00000 0.00023 0.00025 3.98635 Y2 12.80740 0.00000 0.00000 -0.00028 -0.00023 12.80717 Z2 3.55941 0.00000 0.00000 0.00006 0.00001 3.55943 X3 1.90443 -0.00001 0.00000 -0.00011 -0.00009 1.90433 Y3 11.96409 0.00000 0.00000 0.00028 0.00033 11.96442 Z3 6.81575 0.00001 0.00000 0.00005 0.00001 6.81576 X4 6.97575 -0.00001 0.00000 -0.00024 -0.00021 6.97554 Y4 7.94694 0.00000 0.00000 0.00004 0.00009 7.94702 Z4 0.33994 -0.00001 0.00000 0.00001 -0.00003 0.33991 X5 2.71674 -0.00003 0.00000 -0.00058 -0.00056 2.71618 Y5 9.92435 0.00000 0.00000 -0.00053 -0.00048 9.92387 Z5 0.06568 -0.00002 0.00000 0.00020 0.00015 0.06583 X6 8.24559 0.00002 0.00000 0.00010 0.00012 8.24570 Y6 10.83066 0.00001 0.00000 -0.00039 -0.00034 10.83032 Z6 3.83281 0.00002 0.00000 0.00074 0.00070 3.83351 X7 9.05779 0.00001 0.00000 -0.00026 -0.00024 9.05755 Y7 8.78855 0.00001 0.00000 0.00119 0.00124 8.78978 Z7 -2.91656 -0.00001 0.00000 0.00018 0.00014 -2.91642 X8 6.65237 -0.00001 0.00000 0.00010 0.00012 6.65249 Y8 4.24842 -0.00002 0.00000 -0.00011 -0.00007 4.24836 Z8 1.70576 0.00001 0.00000 -0.00005 -0.00009 1.70567 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-2.132408D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-126|Freq|RB3LYP|Gen|Al2Br2Cl4|ABC08|16-Oct-2012|0||# fre q b3lyp/gen nosymm geom=connectivity gfinput pseudo=cards||abc_isomer2 _freq||0,1|Cl,2.280116,8.734789,1.161303|Al,2.109352,6.777383,1.883559 |Cl,1.007779,6.331122,3.606742|Al,3.69141,4.205338,0.179891|Br,1.43763 8,5.251742,0.034755|Br,4.363376,5.731339,2.028238|Cl,4.793175,4.650698 ,-1.543378|Cl,3.52028,2.248168,0.902648||Version=EM64W-G09RevC.01|HF=- 2352.4063195|RMSD=3.721e-009|RMSF=1.185e-005|ZeroPoint=0.0096743|Therm al=0.0225291|Dipole=-0.000057,0.0003346,0.0000043|DipoleDeriv=-0.35050 64,-0.0263546,0.040971,0.0393879,-1.0011795,0.1044411,0.0251205,0.2011 243,-0.412201,1.6327854,-0.1813372,-0.3117665,-0.1812035,2.0861835,0.0 987661,-0.3117684,0.0987848,1.8244242,-0.5459244,0.0135289,0.3183266,- 0.0524159,-0.4009918,0.0946324,0.3341776,-0.0020747,-0.8166439,1.63275 9,-0.1813239,-0.3117524,-0.1812675,2.0862067,0.0988439,-0.3117363,0.09 87482,1.8243803,-0.7362667,0.1942074,-0.047605,0.1942858,-0.6840811,-0 .2978041,-0.0476237,-0.2977783,-0.59555,-0.7363497,0.194106,-0.0475666 ,0.1941919,-0.6841104,-0.2978519,-0.0475525,-0.2978283,-0.5954372,-0.5 459805,0.0136353,0.3183893,-0.0522645,-0.4009467,0.0944015,0.3342312,- 0.0022399,-0.8166846,-0.3505168,-0.0264619,0.0410036,0.0392858,-1.0010 807,0.1045711,0.0251517,0.2012639,-0.4122877|Polar=99.4958843,-8.40708 64,116.0777678,-11.2943159,6.1511816,105.5095869|PG=C01 [X(Al2Br2Cl4)] |NImag=0||0.00979994,0.01189141,0.15264909,-0.00549260,-0.05237459,0.0 2870144,-0.01052047,-0.01263270,0.00523074,0.10654443,-0.01113765,-0.1 3965804,0.04789779,0.01838805,0.19446864,0.00486789,0.05009769,-0.0282 5569,-0.06360758,-0.05799138,0.17312258,0.00141719,-0.00107801,0.00224 356,-0.05056493,-0.01802547,0.06511904,0.05408302,-0.00345082,-0.00198 610,0.00620151,-0.01652314,-0.01762409,0.02629667,0.01785170,0.0176041 1,0.00281485,0.00271699,-0.00202106,0.06474501,0.02850326,-0.11068447, -0.07172133,-0.02847255,0.11992271,-0.00305153,-0.00241611,-0.00173788 ,0.01897507,0.00997822,0.01698011,-0.00234363,-0.00108161,-0.00309192, 0.10657300,-0.00117447,0.00192101,0.00014653,0.00998028,-0.00571755,-0 .00551617,-0.00232082,-0.00024407,0.00235046,0.01838220,0.19443847,-0. 00203660,0.00196553,-0.00211716,0.01697961,-0.00551316,0.00860079,-0.0 0279070,0.00052923,-0.00066315,-0.06363273,-0.05797480,0.17316937,0.00 252337,0.00000559,-0.00005512,-0.01877815,-0.00880359,-0.01443047,0.00 209564,0.00080508,0.00361182,-0.04026376,0.01310445,-0.00410883,0.0701 0600,-0.00271250,-0.00703900,-0.00399612,-0.00260489,-0.01941774,-0.01 295182,-0.00028138,0.00057563,-0.00326134,0.00690209,-0.01373424,-0.00 242765,-0.00681839,0.03859640,-0.00053335,-0.00193463,0.00062990,-0.00 834122,-0.01618555,-0.02786840,0.00035156,-0.00333869,-0.00657499,-0.0 1018509,0.00079854,-0.01213737,0.02267710,0.02102394,0.04607588,-0.001 09932,0.00309729,-0.00057759,-0.04026066,0.01309460,-0.00410194,-0.005 25967,0.00194291,0.00256482,-0.01878290,-0.00881193,-0.01443294,-0.009 32619,-0.00333565,-0.00967884,0.07010994,0.00608056,-0.00499387,0.0023 1492,0.00689136,-0.01372930,-0.00243132,0.00276855,0.00146802,-0.00052 811,-0.00261254,-0.01942889,-0.01295989,-0.00333508,0.00454746,-0.0001 7477,-0.00679744,0.03860346,-0.00016085,0.00064195,0.00220575,-0.01017 762,0.00079390,-0.01213397,0.00587302,-0.00083108,-0.00009617,-0.00834 331,-0.01619207,-0.02786394,-0.00967955,-0.00017525,-0.00223516,0.0226 7069,0.02103665,0.04606494,0.00039675,0.00083977,0.00013228,-0.0023436 5,-0.00232004,-0.00279129,0.00017554,0.00024528,0.00079295,-0.05058228 ,-0.01799729,0.06514102,-0.00525866,0.00277111,0.00587254,0.00209572,- 0.00028120,0.00035119,0.05410054,0.00021047,0.00006191,-0.00017276,-0. 00108207,-0.00024231,0.00052939,0.00024558,0.00014398,-0.00021240,-0.0 1649486,-0.01759523,0.02624999,0.00194500,0.00146614,-0.00083284,0.000 80647,0.00057334,-0.00334083,0.01782115,0.01757562,0.00028411,-0.00109 604,0.00047247,-0.00309220,0.00234886,-0.00066259,0.00079288,-0.000211 96,-0.00035577,0.06476691,0.02845669,-0.11070637,0.00256370,-0.0005288 6,-0.00009534,0.00361196,-0.00326331,-0.00657272,-0.07174491,-0.028423 02,0.11994503,0.00053407,0.00029276,0.00025661,-0.00305164,-0.00117413 ,-0.00203576,0.00039683,0.00021061,0.00028379,-0.01052397,-0.01116241, 0.00488118,-0.00109824,0.00607960,-0.00016269,0.00252309,-0.00271421,- 0.00053358,0.00141605,-0.00345176,0.00281756,0.00980382,0.00029301,-0. 00095501,-0.00001727,-0.00241689,0.00192039,0.00196692,0.00083984,0.00 006252,-0.00109630,-0.01265740,-0.13963951,0.05013074,0.00309694,-0.00 499465,0.00064399,0.00000374,-0.00704023,-0.00193326,-0.00107878,-0.00 198345,0.00271765,0.01191954,0.15262995,0.00025655,-0.00001691,0.00038 436,-0.00173674,0.00014628,-0.00211824,0.00013197,-0.00017313,0.000472 92,0.00524392,0.04793082,-0.02828217,-0.00057865,0.00231710,0.00220548 ,-0.00005616,-0.00399416,0.00063128,0.00224622,0.00620247,-0.00202472, -0.00550712,-0.05241248,0.02873108||-0.00000491,-0.00000907,0.00000499 ,-0.00000845,0.00000395,-0.00000237,0.00000666,0.00000364,-0.00000625, 0.00000596,-0.00000056,0.00000519,0.00002627,0.00000362,0.00001917,-0. 00002249,-0.00000835,-0.00002362,-0.00001053,-0.00000922,0.00001311,0. 00000748,0.00001599,-0.00001023|||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 5 minutes 2.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 16:20:13 2012.