Entering Link 1 = C:\G09W\l1.exe PID= 2592. 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_isomer4_freq ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 2.09305 2.55259 0.74813 Cl 4.28913 1.901 0.93915 Cl 1.64855 0.69926 -0.53651 Al 3.84466 0.04785 -0.34567 Cl 4.80092 0.2223 -2.20002 Br 4.00734 -1.8452 0.9048 Cl 1.13645 2.37916 2.60247 Br 1.92916 4.44625 -0.50117 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 2.093051 2.552585 0.748129 2 17 0 4.289133 1.900999 0.939145 3 17 0 1.648547 0.699264 -0.536507 4 13 0 3.844664 0.047845 -0.345666 5 17 0 4.800923 0.222304 -2.200021 6 35 0 4.007338 -1.845195 0.904799 7 17 0 1.136447 2.379164 2.602466 8 35 0 1.929161 4.446249 -0.501166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.298658 0.000000 3 Cl 2.298406 3.254906 0.000000 4 Al 3.246268 2.298363 2.298629 0.000000 5 Cl 4.631886 3.596430 3.596143 2.093681 0.000000 6 Br 4.798907 3.756935 3.757064 2.274583 3.813691 7 Cl 2.093736 3.596485 3.596868 4.632599 6.414383 8 Br 2.274546 3.757960 3.757644 4.799926 5.382828 6 7 8 6 Br 0.000000 7 Cl 5.382313 0.000000 8 Br 6.773317 3.812318 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): 0.6235472 0.2264406 0.1891491 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 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 17 No pseudopotential on this center. 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 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 0.2518010000D+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 **** 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 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 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 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 **** 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 823.8977578508 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T 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) = -2352.41630699 A.U. after 12 cycles Convg = 0.5831D-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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes 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= 9.66D+01 3.24D+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= 9.06D+00 6.91D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.46D-01 1.01D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 2.10D-03 9.86D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 1.24D-06 3.22D-04. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.49D-09 1.09D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 4.90D-12 4.57D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 6.97D-15 1.66D-08. Inverted reduced A of dimension 153 with in-core refinement. Isotropic polarizability for W= 0.000000 104.85 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 -- -101.59177-101.59175-101.53727-101.53721 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52749 -9.52743 -9.47103 -9.47097 Alpha occ. eigenvalues -- -7.28547 -7.28545 -7.28458 -7.28457 -7.28115 Alpha occ. eigenvalues -- -7.28112 -7.23066 -7.23060 -7.22599 -7.22594 Alpha occ. eigenvalues -- -7.22578 -7.22572 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80529 -2.80452 -2.80448 -2.80281 -2.80279 Alpha occ. eigenvalues -- -0.91055 -0.88767 -0.83731 -0.83557 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51117 -0.50836 -0.46384 -0.43345 Alpha occ. eigenvalues -- -0.42998 -0.41227 -0.40892 -0.40134 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35274 -0.34934 -0.34826 Alpha occ. eigenvalues -- -0.32585 -0.32053 -0.32038 -0.31846 Alpha virt. eigenvalues -- -0.06389 -0.04772 -0.03209 0.01402 0.01974 Alpha virt. eigenvalues -- 0.02801 0.03044 0.05058 0.08434 0.11548 Alpha virt. eigenvalues -- 0.13242 0.14620 0.15187 0.16961 0.18330 Alpha virt. eigenvalues -- 0.19619 0.27908 0.32941 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33681 0.35200 0.37257 0.37433 0.37835 Alpha virt. eigenvalues -- 0.41238 0.43376 0.44141 0.47421 0.47870 Alpha virt. eigenvalues -- 0.49372 0.52523 0.53256 0.53314 0.53584 Alpha virt. eigenvalues -- 0.54349 0.55219 0.55371 0.58846 0.61787 Alpha virt. eigenvalues -- 0.61936 0.63474 0.63956 0.64567 0.64669 Alpha virt. eigenvalues -- 0.67051 0.68870 0.74322 0.79840 0.80545 Alpha virt. eigenvalues -- 0.81855 0.84461 0.84680 0.84805 0.85496 Alpha virt. eigenvalues -- 0.85650 0.86735 0.89808 0.95093 0.95464 Alpha virt. eigenvalues -- 0.96894 0.97991 1.05147 1.06550 1.09190 Alpha virt. eigenvalues -- 1.14446 1.25525 1.25846 19.29844 19.41017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290750 0.199043 0.199156 -0.043985 -0.004624 -0.001663 2 Cl 0.199043 16.884331 -0.050016 0.199165 -0.018504 -0.018034 3 Cl 0.199156 -0.050016 16.884342 0.199052 -0.018521 -0.018029 4 Al -0.043985 0.199165 0.199052 11.290709 0.419879 0.448267 5 Cl -0.004624 -0.018504 -0.018521 0.419879 16.822859 -0.017258 6 Br -0.001663 -0.018034 -0.018029 0.448267 -0.017258 6.756562 7 Cl 0.419865 -0.018505 -0.018483 -0.004627 -0.000003 0.000001 8 Br 0.448306 -0.017991 -0.018005 -0.001675 0.000002 -0.000003 7 8 1 Al 0.419865 0.448306 2 Cl -0.018505 -0.017991 3 Cl -0.018483 -0.018005 4 Al -0.004627 -0.001675 5 Cl -0.000003 0.000002 6 Br 0.000001 -0.000003 7 Cl 16.822971 -0.017325 8 Br -0.017325 6.756507 Mulliken atomic charges: 1 1 Al 0.493153 2 Cl -0.159490 3 Cl -0.159496 4 Al 0.493214 5 Cl -0.183830 6 Br -0.149842 7 Cl -0.183894 8 Br -0.149815 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493153 2 Cl -0.159490 3 Cl -0.159496 4 Al 0.493214 5 Cl -0.183830 6 Br -0.149842 7 Cl -0.183894 8 Br -0.149815 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.822697 2 Cl -0.722548 3 Cl -0.722551 4 Al 1.822708 5 Cl -0.580702 6 Br -0.519417 7 Cl -0.580740 8 Br -0.519447 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.822697 2 Cl -0.722548 3 Cl -0.722551 4 Al 1.822708 5 Cl -0.580702 6 Br -0.519417 7 Cl -0.580740 8 Br -0.519447 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 6704.0246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0028 Y= -0.0027 Z= -0.0023 Tot= 0.0045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.4028 YY= -114.8422 ZZ= -112.1752 XY= 4.4843 XZ= 4.4038 YZ= 1.6709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0706 YY= -3.3688 ZZ= -0.7018 XY= 4.4843 XZ= 4.4038 YZ= 1.6709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -956.5801 YYY= -448.0257 ZZZ= -67.7870 XYY= -329.2342 XXY= -113.0515 XXZ= 4.5259 XZZ= -331.2275 YZZ= -145.2060 YYZ= -18.7918 XYZ= 11.6064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6894.1103 YYYY= -3662.5177 ZZZZ= -1275.9043 XXXY= -644.6057 XXXZ= 169.0452 YYYX= -795.0610 YYYZ= -155.3525 ZZZX= 44.2331 ZZZY= -179.3763 XXYY= -1752.1923 XXZZ= -1407.5017 YYZZ= -801.3546 XXYZ= -7.2551 YYXZ= 37.9607 ZZXY= -255.8340 N-N= 8.238977578508D+02 E-N=-7.231224486906D+03 KE= 2.329923561310D+03 Exact polarizability: 89.379 -12.641 120.090 -9.777 -11.531 105.073 Approx polarizability: 120.203 -7.700 157.220 -10.097 -23.817 148.557 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8758 -0.0013 -0.0007 0.0033 2.3883 5.1432 Low frequencies --- 18.3529 49.3753 72.9349 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 -- 18.3529 49.3753 72.9349 Red. masses -- 43.7807 46.9841 52.1937 Frc consts -- 0.0087 0.0675 0.1636 IR Inten -- 0.4578 0.0767 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.04 0.10 0.13 0.06 0.07 -0.02 0.20 -0.13 2 17 -0.14 -0.11 0.34 0.14 0.06 0.08 -0.06 -0.03 -0.03 3 17 -0.14 -0.11 0.34 0.14 0.06 0.08 0.06 0.03 0.03 4 13 -0.08 0.04 0.10 0.13 0.06 0.07 0.02 -0.20 0.13 5 17 -0.22 0.42 0.06 0.45 0.20 0.25 0.11 -0.44 0.15 6 35 0.19 -0.15 -0.22 -0.31 -0.14 -0.17 0.24 -0.37 -0.12 7 17 -0.22 0.42 0.06 0.45 0.20 0.25 -0.11 0.44 -0.15 8 35 0.19 -0.15 -0.22 -0.31 -0.14 -0.17 -0.24 0.37 0.12 4 5 6 A A A Frequencies -- 105.0098 109.2819 117.7490 Red. masses -- 39.5479 36.5402 34.6855 Frc consts -- 0.2569 0.2571 0.2833 IR Inten -- 0.0000 0.0000 8.6239 Atom AN X Y Z X Y Z X Y Z 1 13 -0.10 -0.11 0.26 0.09 0.04 0.05 0.27 0.12 0.15 2 17 -0.03 -0.01 -0.02 -0.09 -0.40 0.50 0.37 0.17 0.20 3 17 0.03 0.01 0.02 0.09 0.40 -0.50 0.37 0.17 0.20 4 13 0.10 0.11 -0.26 -0.09 -0.04 -0.05 0.27 0.12 0.15 5 17 0.32 -0.45 -0.20 -0.18 -0.08 -0.10 -0.34 -0.15 -0.19 6 35 -0.03 0.22 -0.13 0.11 0.05 0.06 -0.10 -0.05 -0.06 7 17 -0.32 0.45 0.20 0.18 0.08 0.10 -0.34 -0.15 -0.19 8 35 0.03 -0.22 0.13 -0.11 -0.05 -0.06 -0.10 -0.05 -0.06 7 8 9 A A A Frequencies -- 119.7315 157.5500 159.4532 Red. masses -- 37.6677 31.3150 39.3914 Frc consts -- 0.3182 0.4580 0.5901 IR Inten -- 12.8203 0.0000 6.3364 Atom AN X Y Z X Y Z X Y Z 1 13 0.18 -0.19 -0.17 -0.42 -0.19 -0.23 0.06 0.06 -0.16 2 17 0.16 -0.28 -0.06 -0.22 0.25 0.18 -0.09 -0.35 0.44 3 17 0.16 -0.28 -0.06 0.22 -0.25 -0.18 -0.09 -0.35 0.44 4 13 0.18 -0.19 -0.17 0.42 0.19 0.23 0.06 0.06 -0.16 5 17 -0.06 0.43 -0.25 -0.22 -0.10 -0.13 0.17 -0.19 -0.15 6 35 -0.11 0.00 0.19 -0.07 -0.03 -0.04 -0.06 0.22 -0.08 7 17 -0.06 0.43 -0.25 0.22 0.10 0.13 0.17 -0.19 -0.15 8 35 -0.11 0.00 0.19 0.07 0.03 0.04 -0.06 0.22 -0.07 10 11 12 A A A Frequencies -- 191.7389 263.4164 279.7970 Red. masses -- 36.5350 30.9950 37.8748 Frc consts -- 0.7914 1.2671 1.7470 IR Inten -- 0.0000 0.0000 29.2888 Atom AN X Y Z X Y Z X Y Z 1 13 0.25 -0.23 -0.27 0.41 0.18 0.23 0.10 0.01 -0.19 2 17 0.22 0.10 0.12 -0.27 0.38 0.17 -0.29 0.37 0.22 3 17 -0.22 -0.10 -0.12 0.27 -0.38 -0.17 -0.29 0.37 0.22 4 13 -0.25 0.23 0.27 -0.41 -0.18 -0.23 0.10 0.01 -0.19 5 17 -0.15 -0.14 0.39 -0.03 -0.01 -0.02 0.18 0.00 -0.34 6 35 0.02 0.15 -0.16 -0.01 -0.01 -0.01 0.01 -0.17 0.11 7 17 0.15 0.14 -0.39 0.03 0.01 0.02 0.18 0.00 -0.34 8 35 -0.02 -0.15 0.16 0.01 0.01 0.01 0.01 -0.17 0.11 13 14 15 A A A Frequencies -- 307.7897 412.9706 420.8351 Red. masses -- 36.4777 29.3565 30.1955 Frc consts -- 2.0360 2.9498 3.1508 IR Inten -- 0.0000 149.3585 437.8016 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.11 0.09 0.49 0.20 0.27 -0.26 0.58 0.03 2 17 0.51 0.23 0.29 -0.31 -0.14 -0.17 0.10 -0.17 -0.06 3 17 -0.51 -0.23 -0.29 -0.31 -0.14 -0.17 0.10 -0.17 -0.06 4 13 0.00 0.11 -0.09 0.49 0.20 0.27 -0.26 0.58 0.03 5 17 0.12 -0.01 -0.21 -0.04 -0.02 -0.01 0.08 -0.01 -0.14 6 35 0.01 -0.12 0.08 -0.01 0.00 -0.01 0.01 -0.12 0.08 7 17 -0.12 0.01 0.21 -0.04 -0.02 -0.01 0.08 -0.01 -0.14 8 35 -0.01 0.12 -0.08 -0.01 0.00 -0.01 0.01 -0.12 0.08 16 17 18 A A A Frequencies -- 459.0334 574.6053 579.4909 Red. masses -- 29.6341 29.3892 29.3567 Frc consts -- 3.6790 5.7171 5.8083 IR Inten -- 0.0017 0.0657 316.0666 Atom AN X Y Z X Y Z X Y Z 1 13 -0.26 0.61 -0.02 -0.24 -0.13 0.55 -0.20 -0.20 0.53 2 17 0.15 0.07 0.09 0.02 0.01 0.01 0.01 0.00 -0.02 3 17 -0.15 -0.07 -0.09 -0.02 -0.01 -0.01 0.01 0.00 -0.02 4 13 0.26 -0.60 0.02 0.24 0.13 -0.53 -0.21 -0.21 0.55 5 17 -0.05 0.02 0.08 -0.16 -0.03 0.32 0.16 0.04 -0.31 6 35 -0.01 0.12 -0.07 0.00 -0.04 0.03 0.00 0.05 -0.04 7 17 0.05 -0.02 -0.08 0.17 0.03 -0.32 0.15 0.03 -0.30 8 35 0.01 -0.12 0.07 0.00 0.04 -0.03 0.00 0.05 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 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 17 and mass 34.96885 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 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2894.313617970.041059541.36667 X -0.40479 -0.42176 0.81133 Y 0.91418 -0.16700 0.36929 Z -0.02026 0.89119 0.45317 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62355 0.22644 0.18915 Zero-point vibrational energy 26312.6 (Joules/Mol) 6.28885 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.41 71.04 104.94 151.09 157.23 (Kelvin) 169.41 172.27 226.68 229.42 275.87 379.00 402.56 442.84 594.17 605.49 660.45 826.73 833.76 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034109 Sum of electronic and zero-point Energies= -2352.406285 Sum of electronic and thermal Energies= -2352.393740 Sum of electronic and thermal Enthalpies= -2352.392796 Sum of electronic and thermal Free Energies= -2352.450416 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 121.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.802 44.053 Vibration 1 0.593 1.986 6.805 Vibration 2 0.595 1.978 4.842 Vibration 3 0.599 1.967 4.073 Vibration 4 0.605 1.945 3.359 Vibration 5 0.606 1.942 3.282 Vibration 6 0.608 1.935 3.137 Vibration 7 0.609 1.933 3.105 Vibration 8 0.621 1.894 2.579 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.711 1.535 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.916 Vibration 15 0.783 1.425 0.889 Vibration 16 0.817 1.341 0.769 Vibration 17 0.931 1.086 0.495 Vibration 18 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.488902D+16 15.689221 36.125767 Total V=0 0.199056D+21 20.298976 46.740120 Vib (Bot) 0.355139D+01 0.550399 1.267340 Vib (Bot) 1 0.112874D+02 1.052595 2.423689 Vib (Bot) 2 0.418703D+01 0.621906 1.431991 Vib (Bot) 3 0.282662D+01 0.451267 1.039082 Vib (Bot) 4 0.195243D+01 0.290575 0.669075 Vib (Bot) 5 0.187444D+01 0.272873 0.628312 Vib (Bot) 6 0.173643D+01 0.239658 0.551832 Vib (Bot) 7 0.170690D+01 0.232209 0.534681 Vib (Bot) 8 0.128414D+01 0.108614 0.250092 Vib (Bot) 9 0.126808D+01 0.103147 0.237504 Vib (Bot) 10 0.104315D+01 0.018349 0.042249 Vib (Bot) 11 0.736111D+00 -0.133057 -0.306375 Vib (Bot) 12 0.687221D+00 -0.162904 -0.375099 Vib (Bot) 13 0.615143D+00 -0.211024 -0.485900 Vib (Bot) 14 0.427459D+00 -0.369105 -0.849896 Vib (Bot) 15 0.416974D+00 -0.379891 -0.874731 Vib (Bot) 16 0.370831D+00 -0.430824 -0.992008 Vib (Bot) 17 0.266626D+00 -0.574098 -1.321909 Vib (Bot) 18 0.263093D+00 -0.579891 -1.335249 Vib (V=0) 0.144595D+06 5.160154 11.881693 Vib (V=0) 1 0.117985D+02 1.071826 2.467971 Vib (V=0) 2 0.471677D+01 0.673645 1.551125 Vib (V=0) 3 0.337050D+01 0.527695 1.215062 Vib (V=0) 4 0.251544D+01 0.400613 0.922446 Vib (V=0) 5 0.243999D+01 0.387387 0.891992 Vib (V=0) 6 0.230698D+01 0.363045 0.835941 Vib (V=0) 7 0.227863D+01 0.357674 0.823574 Vib (V=0) 8 0.187805D+01 0.273707 0.630235 Vib (V=0) 9 0.186309D+01 0.270235 0.622239 Vib (V=0) 10 0.165679D+01 0.219268 0.504884 Vib (V=0) 11 0.138986D+01 0.142972 0.329206 Vib (V=0) 12 0.134987D+01 0.130291 0.300006 Vib (V=0) 13 0.129272D+01 0.111504 0.256747 Vib (V=0) 14 0.115782D+01 0.063639 0.146535 Vib (V=0) 15 0.115105D+01 0.061095 0.140675 Vib (V=0) 16 0.112251D+01 0.050189 0.115565 Vib (V=0) 17 0.106665D+01 0.028021 0.064521 Vib (V=0) 18 0.106499D+01 0.027347 0.062969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531074D+07 6.725155 15.485241 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000029913 -0.000075447 0.000005987 2 17 -0.000023106 0.000005046 -0.000006726 3 17 0.000011624 0.000027113 0.000005802 4 13 -0.000059631 0.000081054 0.000032899 5 17 0.000016220 -0.000024015 -0.000005256 6 35 0.000021587 -0.000029500 -0.000026282 7 17 -0.000000449 -0.000007242 0.000001902 8 35 0.000003843 0.000022992 -0.000008326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081054 RMS 0.000030891 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 --- 0.00061 0.00483 0.01079 0.01691 0.01727 Eigenvalues --- 0.01939 0.02247 0.02998 0.03861 0.05390 Eigenvalues --- 0.08326 0.11727 0.13755 0.19240 0.23265 Eigenvalues --- 0.26894 0.38110 0.38927 Angle between quadratic step and forces= 54.30 degrees. Linear search not attempted -- first point. TrRot= -0.000095 0.000095 -0.000031 -0.000007 -0.000018 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.95529 0.00003 0.00000 -0.00005 -0.00010 3.95519 Y1 4.82369 -0.00008 0.00000 -0.00011 -0.00008 4.82361 Z1 1.41376 0.00001 0.00000 0.00011 0.00015 1.41391 X2 8.10529 -0.00002 0.00000 -0.00028 -0.00035 8.10494 Y2 3.59237 0.00001 0.00000 0.00053 0.00050 3.59287 Z2 1.77473 -0.00001 0.00000 0.00007 0.00018 1.77491 X3 3.11530 0.00001 0.00000 -0.00028 -0.00034 3.11496 Y3 1.32142 0.00003 0.00000 0.00047 0.00052 1.32194 Z3 -1.01385 0.00001 0.00000 0.00009 0.00012 -1.01373 X4 7.26536 -0.00006 0.00000 -0.00057 -0.00066 7.26471 Y4 0.09041 0.00008 0.00000 0.00080 0.00078 0.09120 Z4 -0.65321 0.00003 0.00000 0.00038 0.00048 -0.65273 X5 9.07243 0.00002 0.00000 0.00019 0.00017 9.07260 Y5 0.42009 -0.00002 0.00000 -0.00128 -0.00132 0.41878 Z5 -4.15744 -0.00001 0.00000 0.00047 0.00061 -4.15683 X6 7.57277 0.00002 0.00000 0.00138 0.00121 7.57398 Y6 -3.48691 -0.00003 0.00000 -0.00056 -0.00058 -3.48749 Z6 1.70982 -0.00003 0.00000 -0.00165 -0.00155 1.70827 X7 2.14757 0.00000 0.00000 -0.00016 -0.00028 2.14730 Y7 4.49597 -0.00001 0.00000 0.00001 0.00007 4.49604 Z7 4.91795 0.00000 0.00000 0.00005 0.00005 4.91800 X8 3.64559 0.00000 0.00000 0.00030 0.00034 3.64593 Y8 8.40219 0.00002 0.00000 0.00006 0.00010 8.40229 Z8 -0.94707 -0.00001 0.00000 -0.00008 -0.00004 -0.94711 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001548 0.001800 YES RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-1.300075D-07 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_isomer4 _freq||0,1|Al,2.093051,2.552585,0.748129|Cl,4.289133,1.900999,0.939145 |Cl,1.648547,0.699264,-0.536507|Al,3.844664,0.047845,-0.345666|Cl,4.80 0923,0.222304,-2.200021|Br,4.007338,-1.845195,0.904799|Cl,1.136447,2.3 79164,2.602466|Br,1.929161,4.446249,-0.501166||Version=EM64W-G09RevC.0 1|HF=-2352.416307|RMSD=5.831e-009|RMSF=3.089e-005|ZeroPoint=0.0100219| Thermal=0.0225667|Dipole=0.0010838,-0.0010655,-0.0008919|DipoleDeriv=1 .6044177,-0.3507731,-0.2526027,-0.3296345,2.0757045,-0.038815,-0.26984 94,-0.001145,1.7879687,-0.8004789,0.2460858,-0.0248925,0.2291862,-0.90 74371,-0.2431956,-0.0113277,-0.2733137,-0.459728,-0.8004733,0.2461064, -0.024907,0.2291338,-0.9074644,-0.2432107,-0.0112947,-0.2732979,-0.459 7156,1.60436,-0.3504454,-0.2526779,-0.3292216,2.0754429,-0.0392103,-0. 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92627,0.01306266,-0.12721657,0.00300735,-0.00096555,-0.00047015,0.0039 2825,-0.00442504,-0.00556313,-0.00313412,0.00236739,-0.00091828,0.0006 7332,-0.00029945,-0.00027652,0.00027029,-0.00084094,0.00067746,-0.0670 8497,-0.01151918,0.13771081,-0.00880630,0.00678990,-0.00409613,-0.0021 9486,0.00623070,-0.00163497,0.00262800,-0.00125783,0.00002892,-0.00218 698,-0.00205621,-0.00154719,0.00019186,0.00029344,0.00027069,0.0003058 5,0.00041381,0.00007264,0.00193216,-0.00169370,0.00241360,0.00813027,0 .00612106,-0.08763777,0.05389498,0.00312355,-0.00306051,0.00173167,0.0 0159946,-0.00816895,0.00042071,-0.00316023,0.00172002,0.00100606,0.000 71537,-0.00005791,-0.00084108,0.00041360,-0.00064156,0.00021800,-0.000 09271,-0.00049972,0.00262010,-0.00872009,0.09834639,-0.00355118,0.0527 0321,-0.04460656,-0.00147124,0.00320157,0.00132427,0.00006672,-0.00150 916,0.00161849,-0.00064704,-0.00096986,-0.00203841,-0.00007118,-0.0000 8703,0.00067691,0.00007284,0.00021747,0.00022702,0.00110864,0.00549425 ,-0.00394360,0.00449244,-0.05905045,0.04674189||-0.00002991,0.00007545 ,-0.00000599,0.00002311,-0.00000505,0.00000673,-0.00001162,-0.00002711 ,-0.00000580,0.00005963,-0.00008105,-0.00003290,-0.00001622,0.00002401 ,0.00000526,-0.00002159,0.00002950,0.00002628,0.00000045,0.00000724,-0 .00000190,-0.00000384,-0.00002299,0.00000833|||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 5 minutes 26.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 16:27:14 2012.