Entering Link 1 = C:\G09W\l1.exe PID= 3280. 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 23-Oct-2012 ****************************************** ------------------------------------------------------ # freq b3lyp/6-31g(d) Freq=ReadIso Temperature=521.150 ------------------------------------------------------ 1/10=4,30=1,38=1,88=2,112=521150/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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=1,88=2/3; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.47747 0.03052 -0.60839 C 0.22988 1.23132 -1.47987 C -0.13948 1.19103 -2.76054 C -0.47747 -0.03052 0.60839 C -0.22988 -1.23132 1.47987 C 0.13948 -1.19103 2.76054 H 0.37579 -0.88695 -1.20291 H 1.51103 0.04974 -0.23317 H 0.35779 2.20213 -0.99678 H -0.31045 2.09632 -3.33711 H -0.28133 0.24764 -3.28461 H -1.51103 -0.04974 0.23317 H -0.37579 0.88695 1.20291 H -0.35779 -2.20213 0.99678 H 0.28133 -0.24764 3.28461 H 0.31045 -2.09632 3.33711 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 6 0 0.477468 0.030523 -0.608389 2 6 0 0.229878 1.231316 -1.479866 3 6 0 -0.139483 1.191030 -2.760541 4 6 0 -0.477468 -0.030523 0.608389 5 6 0 -0.229878 -1.231316 1.479866 6 6 0 0.139483 -1.191030 2.760541 7 1 0 0.375786 -0.886950 -1.202914 8 1 0 1.511030 0.049743 -0.233167 9 1 0 0.357792 2.202127 -0.996781 10 1 0 -0.310445 2.096320 -3.337111 11 1 0 -0.281325 0.247643 -3.284610 12 1 0 -1.511030 -0.049743 0.233167 13 1 0 -0.375786 0.886950 1.202914 14 1 0 -0.357792 -2.202127 0.996781 15 1 0 0.281325 -0.247643 3.284610 16 1 0 0.310445 -2.096320 3.337111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504220 0.000000 3 C 2.521738 1.333484 0.000000 4 C 1.547959 2.540351 3.599460 0.000000 5 C 2.540351 3.877621 4.884361 1.504220 0.000000 6 C 3.599460 4.884361 6.019500 2.521738 1.333484 7 H 1.097978 2.141271 2.647585 2.177689 2.771773 8 H 1.099732 2.142831 3.227127 2.160737 2.757962 9 H 2.209306 1.091882 2.092952 2.873840 4.274069 10 H 3.512015 2.118853 1.086835 4.485346 5.855162 11 H 2.790173 2.118028 1.088461 3.907850 4.989008 12 H 2.160737 2.757962 3.518941 1.099732 2.142831 13 H 2.177689 2.771773 3.982120 1.097978 2.141271 14 H 2.873840 4.274069 5.067410 2.209306 1.091882 15 H 3.907850 4.989008 6.228219 2.790173 2.118028 16 H 4.485346 5.855162 6.941935 3.512015 2.118853 6 7 8 9 10 6 C 0.000000 7 H 3.982120 0.000000 8 H 3.518941 1.762550 0.000000 9 H 5.067410 3.095999 2.558480 0.000000 10 H 6.941935 3.731703 4.140135 2.436161 0.000000 11 H 6.228219 2.460194 3.544433 3.076140 1.849652 12 H 3.227127 2.514621 3.059446 3.174301 4.335190 13 H 2.647585 3.082140 2.514621 2.665799 4.698795 14 H 2.092952 2.665799 3.174301 4.887106 6.104221 15 H 1.088461 4.533818 3.738364 4.933308 7.049223 16 H 1.086835 4.698795 4.335190 6.104221 7.906262 11 12 13 14 15 11 H 0.000000 12 H 3.738364 0.000000 13 H 4.533818 1.762550 0.000000 14 H 4.933308 2.558480 3.095999 0.000000 15 H 6.611848 3.544433 2.460194 3.076140 0.000000 16 H 7.049223 4.140135 3.731703 2.436161 1.849652 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477468 0.030523 -0.608389 2 6 0 0.229878 1.231316 -1.479866 3 6 0 -0.139483 1.191030 -2.760541 4 6 0 -0.477468 -0.030523 0.608389 5 6 0 -0.229878 -1.231316 1.479866 6 6 0 0.139483 -1.191030 2.760541 7 1 0 0.375786 -0.886950 -1.202914 8 1 0 1.511030 0.049743 -0.233167 9 1 0 0.357792 2.202127 -0.996781 10 1 0 -0.310445 2.096320 -3.337111 11 1 0 -0.281325 0.247643 -3.284610 12 1 0 -1.511030 -0.049743 0.233167 13 1 0 -0.375786 0.886950 1.202914 14 1 0 -0.357792 -2.202127 0.996781 15 1 0 0.281325 -0.247643 3.284610 16 1 0 0.310445 -2.096320 3.337111 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2768917 1.3348448 1.3144519 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4901133814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611714566 A.U. after 13 cycles Convg = 0.6090D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19463325. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 8.38D+01 6.04D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+01 8.18D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.22D-01 8.94D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.21D-03 6.48D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.31D-06 3.17D-04. 18 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.90D-09 9.33D-06. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 8.29D-12 3.01D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.15D-14 1.65D-08. Inverted reduced A of dimension 160 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80865 -0.76793 -0.70916 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54727 -0.47484 -0.45811 -0.43919 Alpha occ. eigenvalues -- -0.40101 -0.39952 -0.38021 -0.35061 -0.33825 Alpha occ. eigenvalues -- -0.32902 -0.25910 -0.24666 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10997 0.11369 0.12810 Alpha virt. eigenvalues -- 0.14706 0.15081 0.15794 0.18784 0.18831 Alpha virt. eigenvalues -- 0.19138 0.20590 0.24369 0.29686 0.31247 Alpha virt. eigenvalues -- 0.37518 0.37740 0.48795 0.51644 0.53035 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58049 0.60561 0.60759 Alpha virt. eigenvalues -- 0.65082 0.66976 0.67848 0.68786 0.70386 Alpha virt. eigenvalues -- 0.74653 0.76297 0.79368 0.83502 0.84899 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90038 0.90132 0.93153 Alpha virt. eigenvalues -- 0.93343 0.95921 0.96570 0.99386 1.10449 Alpha virt. eigenvalues -- 1.17517 1.18914 1.30452 1.30971 1.33691 Alpha virt. eigenvalues -- 1.37831 1.47351 1.48772 1.60925 1.62172 Alpha virt. eigenvalues -- 1.67717 1.71118 1.75452 1.85536 1.90202 Alpha virt. eigenvalues -- 1.91172 1.94126 1.98930 1.99915 2.01701 Alpha virt. eigenvalues -- 2.08916 2.13637 2.20157 2.23364 2.25380 Alpha virt. eigenvalues -- 2.34898 2.35728 2.41828 2.46367 2.51936 Alpha virt. eigenvalues -- 2.59878 2.61724 2.78464 2.78814 2.85129 Alpha virt. eigenvalues -- 2.93634 4.10565 4.12834 4.18612 4.32158 Alpha virt. eigenvalues -- 4.39386 4.51483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054462 0.388331 -0.032343 0.351918 -0.041044 -0.001598 2 C 0.388331 4.770503 0.685014 -0.041044 0.003964 -0.000045 3 C -0.032343 0.685014 5.006961 -0.001598 -0.000045 -0.000001 4 C 0.351918 -0.041044 -0.001598 5.054462 0.388331 -0.032343 5 C -0.041044 0.003964 -0.000045 0.388331 4.770503 0.685014 6 C -0.001598 -0.000045 -0.000001 -0.032343 0.685014 5.006961 7 H 0.367812 -0.037912 -0.006767 -0.038466 -0.002062 0.000083 8 H 0.363120 -0.032396 0.000820 -0.043991 0.000500 0.001652 9 H -0.056890 0.367097 -0.047499 -0.002108 0.000030 0.000000 10 H 0.004903 -0.024700 0.365380 -0.000103 0.000002 0.000000 11 H -0.012405 -0.035281 0.368729 0.000191 -0.000008 0.000000 12 H -0.043991 0.000500 0.001652 0.363120 -0.032396 0.000820 13 H -0.038466 -0.002062 0.000083 0.367812 -0.037912 -0.006767 14 H -0.002108 0.000030 0.000000 -0.056890 0.367097 -0.047499 15 H 0.000191 -0.000008 0.000000 -0.012405 -0.035281 0.368729 16 H -0.000103 0.000002 0.000000 0.004903 -0.024700 0.365380 7 8 9 10 11 12 1 C 0.367812 0.363120 -0.056890 0.004903 -0.012405 -0.043991 2 C -0.037912 -0.032396 0.367097 -0.024700 -0.035281 0.000500 3 C -0.006767 0.000820 -0.047499 0.365380 0.368729 0.001652 4 C -0.038466 -0.043991 -0.002108 -0.000103 0.000191 0.363120 5 C -0.002062 0.000500 0.000030 0.000002 -0.000008 -0.032396 6 C 0.000083 0.001652 0.000000 0.000000 0.000000 0.000820 7 H 0.597705 -0.035517 0.005396 0.000054 0.007082 -0.004594 8 H -0.035517 0.596281 -0.001954 -0.000207 0.000154 0.006301 9 H 0.005396 -0.001954 0.610164 -0.008211 0.006124 -0.000168 10 H 0.000054 -0.000207 -0.008211 0.568441 -0.043768 -0.000051 11 H 0.007082 0.000154 0.006124 -0.043768 0.574894 0.000066 12 H -0.004594 0.006301 -0.000168 -0.000051 0.000066 0.596281 13 H 0.005353 -0.004594 0.004044 0.000005 0.000020 -0.035517 14 H 0.004044 -0.000168 0.000006 0.000000 0.000000 -0.001954 15 H 0.000020 0.000066 0.000000 0.000000 0.000000 0.000154 16 H 0.000005 -0.000051 0.000000 0.000000 0.000000 -0.000207 13 14 15 16 1 C -0.038466 -0.002108 0.000191 -0.000103 2 C -0.002062 0.000030 -0.000008 0.000002 3 C 0.000083 0.000000 0.000000 0.000000 4 C 0.367812 -0.056890 -0.012405 0.004903 5 C -0.037912 0.367097 -0.035281 -0.024700 6 C -0.006767 -0.047499 0.368729 0.365380 7 H 0.005353 0.004044 0.000020 0.000005 8 H -0.004594 -0.000168 0.000066 -0.000051 9 H 0.004044 0.000006 0.000000 0.000000 10 H 0.000005 0.000000 0.000000 0.000000 11 H 0.000020 0.000000 0.000000 0.000000 12 H -0.035517 -0.001954 0.000154 -0.000207 13 H 0.597705 0.005396 0.007082 0.000054 14 H 0.005396 0.610164 0.006124 -0.008211 15 H 0.007082 0.006124 0.574894 -0.043768 16 H 0.000054 -0.008211 -0.043768 0.568441 Mulliken atomic charges: 1 1 C -0.301792 2 C -0.041995 3 C -0.340385 4 C -0.301792 5 C -0.041995 6 C -0.340385 7 H 0.137763 8 H 0.149986 9 H 0.123967 10 H 0.138254 11 H 0.134203 12 H 0.149986 13 H 0.137763 14 H 0.123967 15 H 0.134203 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014044 2 C 0.081972 3 C -0.067929 4 C -0.014044 5 C 0.081972 6 C -0.067929 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103834 2 C 0.069925 3 C -0.106855 4 C 0.103834 5 C 0.069925 6 C -0.106855 7 H -0.041208 8 H -0.043814 9 H -0.013660 10 H 0.013840 11 H 0.017938 12 H -0.043814 13 H -0.041208 14 H -0.013660 15 H 0.017938 16 H 0.013840 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018813 2 C 0.056264 3 C -0.075077 4 C 0.018813 5 C 0.056264 6 C -0.075077 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4593 YY= -36.2105 ZZ= -38.0480 XY= 0.2031 XZ= 1.3497 YZ= 0.8573 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2200 YY= 2.0288 ZZ= 0.1912 XY= 0.2031 XZ= 1.3497 YZ= 0.8573 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -83.7524 YYYY= -289.1519 ZZZZ= -855.1445 XXXY= -2.3596 XXXZ= 3.8659 YYYX= -2.8165 YYYZ= 183.1754 ZZZX= 24.9973 ZZZY= 190.1668 XXYY= -70.9296 XXZZ= -178.5428 YYZZ= -184.2348 XXYZ= 73.8948 YYXZ= 4.9117 ZZXY= -8.6207 N-N= 2.114901133814D+02 E-N=-9.649470951019D+02 KE= 2.322234654178D+02 Symmetry AG KE= 1.176809851415D+02 Symmetry AU KE= 1.145424802763D+02 Exact polarizability: 38.413 -1.000 59.719 10.934 -10.154 91.747 Approx polarizability: 55.634 -0.303 78.605 20.147 -2.836 124.835 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 --- -25.2584 0.0004 0.0008 0.0008 6.0287 11.9593 Low frequencies --- 73.4454 81.0411 121.1481 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 AU AU AG Frequencies -- 73.4454 81.0411 121.1051 Red. masses -- 2.6383 2.7481 2.4798 Frc consts -- 0.0084 0.0106 0.0214 IR Inten -- 0.0121 0.1235 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 0.06 0.10 0.15 0.08 0.11 0.04 0.09 2 6 -0.10 0.01 0.02 -0.03 0.03 -0.05 0.13 0.00 0.04 3 6 0.20 -0.04 -0.07 -0.07 -0.17 -0.03 -0.10 -0.06 0.11 4 6 -0.11 0.04 0.06 0.10 0.15 0.08 -0.11 -0.04 -0.09 5 6 -0.10 0.01 0.02 -0.03 0.03 -0.05 -0.13 0.00 -0.04 6 6 0.20 -0.04 -0.07 -0.07 -0.17 -0.03 0.10 0.06 -0.11 7 1 -0.07 0.02 0.08 0.19 0.08 0.16 0.30 0.02 0.08 8 1 -0.11 0.07 0.08 0.10 0.28 0.08 0.04 0.14 0.28 9 1 -0.34 0.02 0.04 -0.11 0.10 -0.17 0.29 0.03 -0.05 10 1 0.22 -0.06 -0.11 -0.19 -0.27 -0.14 -0.13 -0.09 0.07 11 1 0.44 -0.06 -0.10 0.01 -0.26 0.10 -0.27 -0.09 0.21 12 1 -0.11 0.07 0.08 0.10 0.28 0.08 -0.04 -0.14 -0.28 13 1 -0.07 0.02 0.08 0.19 0.08 0.16 -0.30 -0.02 -0.08 14 1 -0.34 0.02 0.04 -0.11 0.10 -0.17 -0.29 -0.03 0.05 15 1 0.44 -0.06 -0.10 0.01 -0.26 0.10 0.27 0.09 -0.21 16 1 0.22 -0.06 -0.11 -0.19 -0.27 -0.14 0.13 0.09 -0.07 4 5 6 AU AG AG Frequencies -- 221.0420 348.6380 394.5983 Red. masses -- 1.7694 2.4877 1.9823 Frc consts -- 0.0509 0.1782 0.1819 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.04 0.05 0.01 0.11 -0.02 -0.07 0.07 -0.04 2 6 0.10 0.02 -0.03 0.04 0.08 -0.15 0.00 0.14 0.05 3 6 0.02 -0.05 -0.01 -0.02 0.07 -0.14 0.03 -0.09 0.05 4 6 -0.13 0.04 0.05 -0.01 -0.11 0.02 0.07 -0.07 0.04 5 6 0.10 0.02 -0.03 -0.04 -0.08 0.15 0.00 -0.14 -0.05 6 6 0.02 -0.05 -0.01 0.02 -0.07 0.14 -0.03 0.09 -0.05 7 1 -0.20 0.04 0.06 0.17 0.09 -0.02 -0.23 0.17 -0.17 8 1 -0.13 -0.07 0.07 -0.01 0.25 0.01 -0.02 -0.11 -0.16 9 1 0.41 0.05 -0.17 0.29 0.11 -0.27 0.11 0.17 -0.05 10 1 0.25 -0.09 -0.14 0.18 0.08 -0.19 0.10 -0.24 -0.21 11 1 -0.28 -0.09 0.14 -0.28 0.08 -0.09 -0.02 -0.23 0.31 12 1 -0.13 -0.07 0.07 0.01 -0.25 -0.01 0.02 0.11 0.16 13 1 -0.20 0.04 0.06 -0.17 -0.09 0.02 0.23 -0.17 0.17 14 1 0.41 0.05 -0.17 -0.29 -0.11 0.27 -0.11 -0.17 0.05 15 1 -0.28 -0.09 0.14 0.28 -0.08 0.09 0.02 0.23 -0.31 16 1 0.25 -0.09 -0.14 -0.18 -0.08 0.19 -0.10 0.24 0.21 7 8 9 AU AG AU Frequencies -- 461.6663 625.5526 669.1397 Red. masses -- 1.9608 1.5576 1.4826 Frc consts -- 0.2462 0.3591 0.3911 IR Inten -- 2.8882 0.0000 20.0205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.12 0.04 0.00 -0.03 -0.04 0.02 0.04 2 6 0.01 0.12 0.06 0.11 0.06 -0.06 0.12 -0.01 -0.05 3 6 0.02 -0.07 0.08 -0.03 0.01 -0.03 -0.02 0.00 -0.01 4 6 -0.01 -0.01 -0.12 -0.04 0.00 0.03 -0.04 0.02 0.04 5 6 0.01 0.12 0.06 -0.11 -0.06 0.06 0.12 -0.01 -0.05 6 6 0.02 -0.07 0.08 0.03 -0.01 0.03 -0.02 0.00 -0.01 7 1 -0.19 0.11 -0.28 -0.11 0.06 -0.09 -0.19 0.01 0.08 8 1 0.01 -0.22 -0.18 0.04 -0.21 -0.01 -0.06 -0.19 0.10 9 1 -0.08 0.11 0.09 -0.22 0.07 0.00 -0.21 0.00 0.02 10 1 -0.13 -0.22 -0.11 -0.50 -0.04 0.03 -0.47 0.02 0.15 11 1 0.17 -0.20 0.27 0.31 -0.02 -0.07 0.28 0.03 -0.14 12 1 0.01 -0.22 -0.18 -0.04 0.21 0.01 -0.06 -0.19 0.10 13 1 -0.19 0.11 -0.28 0.11 -0.06 0.09 -0.19 0.01 0.08 14 1 -0.08 0.11 0.09 0.22 -0.07 0.00 -0.21 0.00 0.02 15 1 0.17 -0.20 0.27 -0.31 0.02 0.07 0.28 0.03 -0.14 16 1 -0.13 -0.22 -0.11 0.50 0.04 -0.03 -0.47 0.02 0.15 10 11 12 AU AG AU Frequencies -- 787.5052 938.0001 938.5567 Red. masses -- 1.2168 1.3515 2.1193 Frc consts -- 0.4446 0.7006 1.0999 IR Inten -- 4.0418 0.0000 3.4803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.05 0.02 -0.04 -0.01 -0.04 0.13 -0.10 2 6 0.04 0.01 0.00 0.02 0.02 -0.01 0.03 -0.09 0.03 3 6 0.00 0.00 0.02 -0.11 0.02 0.02 -0.01 -0.08 0.09 4 6 -0.06 -0.02 -0.05 -0.02 0.04 0.01 -0.04 0.13 -0.10 5 6 0.04 0.01 0.00 -0.02 -0.02 0.01 0.03 -0.09 0.03 6 6 0.00 0.00 0.02 0.11 -0.02 -0.02 -0.01 -0.08 0.09 7 1 0.45 -0.06 -0.08 0.05 -0.07 0.04 -0.04 0.15 -0.13 8 1 -0.21 0.30 0.33 0.01 0.00 0.02 -0.03 0.15 -0.11 9 1 0.00 -0.03 0.08 0.01 -0.02 0.07 -0.03 -0.04 -0.07 10 1 -0.11 -0.04 -0.02 0.43 -0.06 -0.27 0.22 0.17 0.43 11 1 0.05 -0.04 0.09 0.45 -0.05 -0.01 0.05 0.12 -0.29 12 1 -0.21 0.30 0.33 -0.01 0.00 -0.02 -0.03 0.15 -0.11 13 1 0.45 -0.06 -0.08 -0.05 0.07 -0.04 -0.04 0.15 -0.13 14 1 0.00 -0.03 0.08 -0.01 0.02 -0.07 -0.03 -0.04 -0.07 15 1 0.05 -0.04 0.09 -0.45 0.05 0.01 0.05 0.12 -0.29 16 1 -0.11 -0.04 -0.02 -0.43 0.06 0.27 0.22 0.17 0.43 13 14 15 AU AG AG Frequencies -- 939.5707 942.3062 1002.8699 Red. masses -- 1.3691 1.4207 1.8313 Frc consts -- 0.7121 0.7432 1.0852 IR Inten -- 70.3231 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.03 -0.09 -0.04 0.08 -0.05 0.14 2 6 -0.04 -0.01 0.02 -0.03 0.03 0.00 -0.05 0.05 0.00 3 6 0.12 -0.01 -0.02 0.04 0.07 -0.03 0.00 0.02 -0.05 4 6 0.00 0.02 -0.01 -0.03 0.09 0.04 -0.08 0.05 -0.14 5 6 -0.04 -0.01 0.02 0.03 -0.03 0.00 0.05 -0.05 0.00 6 6 0.12 -0.01 -0.02 -0.04 -0.07 0.03 0.00 -0.02 0.05 7 1 -0.01 0.03 -0.02 0.17 -0.20 0.11 -0.21 0.04 0.05 8 1 0.00 0.02 -0.03 0.01 0.11 0.02 0.06 -0.45 0.19 9 1 0.01 0.00 -0.02 0.08 -0.09 0.21 -0.21 0.13 -0.09 10 1 -0.45 0.02 0.21 -0.24 -0.16 -0.31 0.15 -0.01 -0.16 11 1 -0.48 0.02 0.09 -0.10 -0.14 0.36 -0.24 0.01 0.02 12 1 0.00 0.02 -0.03 -0.01 -0.11 -0.02 -0.06 0.45 -0.19 13 1 -0.01 0.03 -0.02 -0.17 0.20 -0.11 0.21 -0.04 -0.05 14 1 0.01 0.00 -0.02 -0.08 0.09 -0.21 0.21 -0.13 0.09 15 1 -0.48 0.02 0.09 0.10 0.14 -0.36 0.24 -0.01 -0.02 16 1 -0.45 0.02 0.21 0.24 0.16 0.31 -0.15 0.01 0.16 16 17 18 AG AU AG Frequencies -- 1034.4134 1035.4410 1042.6517 Red. masses -- 2.4268 1.0894 1.3477 Frc consts -- 1.5300 0.6881 0.8632 IR Inten -- 0.0000 19.3884 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 -0.17 -0.01 0.01 -0.01 0.08 -0.01 -0.01 2 6 -0.01 -0.01 0.01 -0.05 -0.02 0.01 -0.09 0.01 0.03 3 6 0.01 -0.03 0.02 0.01 0.01 0.00 0.01 0.00 -0.01 4 6 -0.19 0.00 0.17 -0.01 0.01 -0.01 -0.08 0.01 0.01 5 6 0.01 0.01 -0.01 -0.05 -0.02 0.01 0.09 -0.01 -0.03 6 6 -0.01 0.03 -0.02 0.01 0.01 0.00 -0.01 0.00 0.01 7 1 0.11 0.11 -0.32 -0.04 -0.04 0.07 -0.06 0.03 -0.05 8 1 0.20 -0.08 -0.22 0.02 0.10 -0.08 0.08 -0.11 -0.02 9 1 -0.24 0.00 0.05 0.54 -0.05 -0.08 0.55 0.04 -0.20 10 1 0.26 0.04 0.06 -0.24 -0.03 0.02 -0.17 0.01 0.06 11 1 -0.27 0.03 -0.01 0.34 -0.02 -0.02 0.27 0.01 -0.11 12 1 -0.20 0.08 0.22 0.02 0.10 -0.08 -0.08 0.11 0.02 13 1 -0.11 -0.11 0.32 -0.04 -0.04 0.07 0.06 -0.03 0.05 14 1 0.24 0.00 -0.05 0.54 -0.05 -0.08 -0.55 -0.04 0.20 15 1 0.27 -0.03 0.01 0.34 -0.02 -0.02 -0.27 -0.01 0.11 16 1 -0.26 -0.04 -0.06 -0.24 -0.03 0.02 0.17 -0.01 -0.06 19 20 21 AU AG AU Frequencies -- 1068.5102 1203.4393 1251.5881 Red. masses -- 1.3470 2.1008 1.4137 Frc consts -- 0.9061 1.7926 1.3047 IR Inten -- 9.7668 0.0000 0.6569 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.04 0.03 0.14 0.05 0.03 0.07 0.00 2 6 -0.03 0.08 0.01 0.00 -0.15 0.00 -0.03 -0.10 0.01 3 6 0.00 -0.05 -0.01 -0.01 0.07 -0.02 0.00 0.05 -0.02 4 6 0.02 -0.06 0.04 -0.03 -0.14 -0.05 0.03 0.07 0.00 5 6 -0.03 0.08 0.01 0.00 0.15 0.00 -0.03 -0.10 0.01 6 6 0.00 -0.05 -0.01 0.01 -0.07 0.02 0.00 0.05 -0.02 7 1 0.12 0.11 -0.25 -0.24 0.28 -0.13 -0.02 0.29 -0.33 8 1 -0.05 -0.18 0.24 0.10 -0.11 -0.14 -0.08 -0.29 0.35 9 1 0.10 0.23 -0.33 0.05 -0.25 0.19 0.05 -0.11 0.02 10 1 0.01 0.09 0.19 -0.07 -0.10 -0.25 -0.01 -0.06 -0.18 11 1 0.01 0.10 -0.28 0.07 -0.09 0.25 0.03 -0.05 0.13 12 1 -0.05 -0.18 0.24 -0.10 0.11 0.14 -0.08 -0.29 0.35 13 1 0.12 0.11 -0.25 0.24 -0.28 0.13 -0.02 0.29 -0.33 14 1 0.10 0.23 -0.33 -0.05 0.25 -0.19 0.05 -0.11 0.02 15 1 0.01 0.10 -0.28 -0.07 0.09 -0.25 0.03 -0.05 0.13 16 1 0.01 0.09 0.19 0.07 0.10 0.25 -0.01 -0.06 -0.18 22 23 24 AU AG AG Frequencies -- 1288.4851 1323.8969 1338.7959 Red. masses -- 1.2808 1.1066 1.2579 Frc consts -- 1.2528 1.1427 1.3283 IR Inten -- 6.3983 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.08 0.03 0.00 0.03 0.03 0.03 0.02 2 6 0.03 -0.04 0.00 0.01 0.00 -0.02 0.01 0.06 0.01 3 6 0.00 0.03 0.00 0.01 0.02 0.04 -0.01 -0.06 -0.04 4 6 -0.05 -0.03 0.08 -0.03 0.00 -0.03 -0.03 -0.03 -0.02 5 6 0.03 -0.04 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.01 6 6 0.00 0.03 0.00 -0.01 -0.02 -0.04 0.01 0.06 0.04 7 1 0.14 0.23 -0.37 -0.16 -0.16 0.32 -0.14 -0.08 0.22 8 1 0.12 0.22 -0.39 0.19 0.16 -0.42 0.10 0.04 -0.17 9 1 -0.07 0.06 -0.17 -0.10 0.12 -0.23 0.13 -0.19 0.50 10 1 -0.07 -0.04 -0.08 0.01 0.03 0.06 0.01 0.01 0.03 11 1 0.05 -0.01 0.06 0.04 -0.04 0.13 -0.07 0.06 -0.24 12 1 0.12 0.22 -0.39 -0.19 -0.16 0.42 -0.10 -0.04 0.17 13 1 0.14 0.23 -0.37 0.16 0.16 -0.32 0.14 0.08 -0.22 14 1 -0.07 0.06 -0.17 0.10 -0.12 0.23 -0.13 0.19 -0.50 15 1 0.05 -0.01 0.06 -0.04 0.04 -0.13 0.07 -0.06 0.24 16 1 -0.07 -0.04 -0.08 -0.01 -0.03 -0.06 -0.01 -0.01 -0.03 25 26 27 AU AG AG Frequencies -- 1342.9999 1382.5500 1473.5643 Red. masses -- 1.2407 1.4082 1.1802 Frc consts -- 1.3184 1.5859 1.5099 IR Inten -- 1.4153 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 0.08 -0.10 0.01 0.01 -0.03 2 6 0.01 0.05 0.03 -0.02 -0.01 -0.02 0.02 -0.02 0.07 3 6 -0.02 -0.05 -0.06 0.01 0.00 0.01 0.01 0.01 0.02 4 6 -0.01 0.00 0.03 -0.03 -0.08 0.10 -0.01 -0.01 0.03 5 6 0.01 0.05 0.03 0.02 0.01 0.02 -0.02 0.02 -0.07 6 6 -0.02 -0.05 -0.06 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 7 1 0.03 0.13 -0.16 -0.22 -0.20 0.39 -0.19 -0.03 0.08 8 1 0.03 0.03 -0.06 -0.15 -0.17 0.39 -0.03 0.16 0.07 9 1 0.15 -0.21 0.52 -0.01 -0.01 -0.02 -0.05 0.09 -0.15 10 1 -0.03 -0.04 -0.05 0.06 0.06 0.10 -0.10 -0.25 -0.38 11 1 -0.08 0.08 -0.30 0.01 -0.06 0.13 -0.10 0.21 -0.33 12 1 0.03 0.03 -0.06 0.15 0.17 -0.39 0.03 -0.16 -0.07 13 1 0.03 0.13 -0.16 0.22 0.20 -0.39 0.19 0.03 -0.08 14 1 0.15 -0.21 0.52 0.01 0.01 0.02 0.05 -0.09 0.15 15 1 -0.08 0.08 -0.30 -0.01 0.06 -0.13 0.10 -0.21 0.33 16 1 -0.03 -0.04 -0.05 -0.06 -0.06 -0.10 0.10 0.25 0.38 28 29 30 AU AG AU Frequencies -- 1476.2141 1508.7101 1523.5752 Red. masses -- 1.1823 1.1106 1.1067 Frc consts -- 1.5180 1.4894 1.5136 IR Inten -- 1.5170 0.0000 5.5941 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.03 0.05 -0.01 0.04 -0.05 0.00 2 6 0.02 -0.03 0.07 0.00 -0.01 0.02 0.00 0.01 -0.01 3 6 0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.01 0.00 -0.03 0.03 -0.05 0.01 0.04 -0.05 0.00 5 6 0.02 -0.03 0.07 0.00 0.01 -0.02 0.00 0.01 -0.01 6 6 0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.11 -0.04 0.07 0.43 -0.13 0.17 -0.46 0.11 -0.13 8 1 -0.03 0.11 0.04 0.06 -0.43 -0.20 -0.06 0.43 0.22 9 1 -0.05 0.10 -0.17 0.00 0.02 -0.04 -0.02 -0.01 0.02 10 1 -0.11 -0.26 -0.40 -0.04 -0.08 -0.11 0.02 0.05 0.07 11 1 -0.10 0.22 -0.35 -0.02 0.07 -0.10 0.01 -0.04 0.06 12 1 -0.03 0.11 0.04 -0.06 0.43 0.20 -0.06 0.43 0.22 13 1 -0.11 -0.04 0.07 -0.43 0.13 -0.17 -0.46 0.11 -0.13 14 1 -0.05 0.10 -0.17 0.00 -0.02 0.04 -0.02 -0.01 0.02 15 1 -0.10 0.22 -0.35 0.02 -0.07 0.10 0.01 -0.04 0.06 16 1 -0.11 -0.26 -0.40 0.04 0.08 0.11 0.02 0.05 0.07 31 32 33 AG AU AG Frequencies -- 1731.2481 1734.5040 3021.5383 Red. masses -- 4.4627 4.5131 1.0617 Frc consts -- 7.8807 7.9997 5.7107 IR Inten -- 0.0000 18.1255 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.01 0.02 -0.05 -0.04 0.02 0.00 2 6 -0.08 0.04 -0.28 0.08 -0.04 0.28 0.00 0.00 0.00 3 6 0.07 0.00 0.25 -0.07 0.00 -0.25 0.00 0.00 0.00 4 6 -0.01 0.01 -0.03 -0.01 0.02 -0.05 0.04 -0.02 0.00 5 6 0.08 -0.04 0.28 0.08 -0.04 0.28 0.00 0.00 0.00 6 6 -0.07 0.00 -0.25 -0.07 0.00 -0.25 0.00 0.00 0.00 7 1 -0.02 0.07 -0.09 0.01 -0.08 0.11 -0.04 -0.27 -0.18 8 1 -0.01 -0.07 0.08 -0.01 0.06 -0.05 0.59 0.02 0.22 9 1 0.05 -0.24 0.16 -0.05 0.24 -0.17 0.00 -0.01 -0.01 10 1 -0.03 -0.30 -0.13 0.03 0.29 0.12 0.00 0.00 0.00 11 1 -0.06 0.30 -0.19 0.06 -0.30 0.19 0.00 0.01 0.00 12 1 0.01 0.07 -0.08 -0.01 0.06 -0.05 -0.59 -0.02 -0.22 13 1 0.02 -0.07 0.09 0.01 -0.08 0.11 0.04 0.27 0.18 14 1 -0.05 0.24 -0.16 -0.05 0.24 -0.17 0.00 0.01 0.01 15 1 0.06 -0.30 0.19 0.06 -0.30 0.19 0.00 -0.01 0.00 16 1 0.03 0.30 0.13 0.03 0.29 0.12 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.1030 3059.9199 3080.0307 Red. masses -- 1.0612 1.0985 1.1027 Frc consts -- 5.7442 6.0601 6.1634 IR Inten -- 53.5753 0.0000 35.7793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.03 0.00 0.03 0.04 0.04 -0.03 -0.04 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.32 -0.21 0.06 0.53 0.34 0.06 0.49 0.32 8 1 0.55 0.02 0.21 0.30 0.00 0.11 0.35 0.00 0.12 9 1 0.00 0.01 0.00 -0.01 -0.05 -0.02 -0.01 -0.10 -0.05 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.55 0.02 0.21 -0.30 0.00 -0.11 0.35 0.00 0.12 13 1 -0.05 -0.32 -0.21 -0.06 -0.53 -0.34 0.06 0.49 0.32 14 1 0.00 0.01 0.00 0.01 0.05 0.02 -0.01 -0.10 -0.05 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.5370 3136.6352 3155.7627 Red. masses -- 1.0836 1.0836 1.0660 Frc consts -- 6.2770 6.2814 6.2547 IR Inten -- 0.0000 56.0725 14.9084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.05 -0.03 -0.01 -0.05 -0.03 0.00 0.01 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.05 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.05 0.03 -0.01 -0.05 -0.03 0.00 0.01 0.01 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.05 7 1 0.01 0.04 0.02 0.01 0.09 0.06 0.00 0.00 0.00 8 1 0.03 0.00 0.01 0.05 0.00 0.02 -0.01 0.00 -0.01 9 1 0.08 0.60 0.30 0.08 0.60 0.29 -0.02 -0.14 -0.07 10 1 0.03 -0.14 0.08 0.03 -0.14 0.08 0.06 -0.35 0.21 11 1 0.01 0.08 0.04 0.01 0.08 0.04 0.07 0.48 0.26 12 1 -0.03 0.00 -0.01 0.05 0.00 0.02 -0.01 0.00 -0.01 13 1 -0.01 -0.04 -0.02 0.01 0.09 0.06 0.00 0.00 0.00 14 1 -0.08 -0.60 -0.30 0.08 0.60 0.29 -0.02 -0.14 -0.07 15 1 -0.01 -0.08 -0.04 0.01 0.08 0.04 0.07 0.48 0.26 16 1 -0.03 0.14 -0.08 0.03 -0.14 0.08 0.06 -0.35 0.21 40 41 42 AG AG AU Frequencies -- 3156.0196 3234.1752 3234.2033 Red. masses -- 1.0662 1.1155 1.1156 Frc consts -- 6.2573 6.8749 6.8751 IR Inten -- 0.0000 0.0000 45.4112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.01 0.01 0.05 0.00 0.07 -0.01 0.00 0.07 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.01 -0.01 -0.05 0.00 -0.07 0.01 0.00 0.07 -0.01 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.14 0.07 -0.01 -0.07 -0.03 -0.01 -0.07 -0.03 10 1 -0.06 0.35 -0.21 0.09 -0.46 0.30 0.09 -0.46 0.30 11 1 -0.07 -0.48 -0.26 -0.06 -0.37 -0.21 -0.06 -0.37 -0.21 12 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 -0.02 -0.14 -0.07 0.01 0.07 0.03 -0.01 -0.07 -0.03 15 1 0.07 0.48 0.26 0.06 0.37 0.21 -0.06 -0.37 -0.21 16 1 0.06 -0.35 0.21 -0.09 0.46 -0.30 0.09 -0.46 0.30 ------------------- - Thermochemistry - ------------------- Temperature 521.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.877511352.023251372.99907 X -0.01437 0.08727 0.99608 Y -0.45636 0.88581 -0.08419 Z 0.88968 0.45578 -0.02710 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78117 0.06406 0.06308 Rotational constants (GHZ): 16.27689 1.33484 1.31445 Zero-point vibrational energy 374135.4 (Joules/Mol) 89.42050 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.67 116.60 174.24 318.03 501.61 (Kelvin) 567.74 664.23 900.03 962.74 1133.04 1349.57 1350.37 1351.83 1355.77 1442.90 1488.29 1489.77 1500.14 1537.35 1731.48 1800.75 1853.84 1904.79 1926.23 1932.27 1989.18 2120.13 2123.94 2170.69 2192.08 2490.88 2495.56 4347.31 4361.08 4402.54 4431.47 4511.33 4512.91 4540.43 4540.80 4653.25 4653.29 Zero-point correction= 0.142501 (Hartree/Particle) Thermal correction to Energy= 0.161953 Thermal correction to Enthalpy= 0.163603 Thermal correction to Gibbs Free Energy= 0.077544 Sum of electronic and zero-point Energies= -234.469214 Sum of electronic and thermal Energies= -234.449762 Sum of electronic and thermal Enthalpies= -234.448111 Sum of electronic and thermal Free Energies= -234.534171 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.627 42.033 103.623 Electronic 0.000 0.000 0.000 Translational 1.553 2.981 41.904 Rotational 1.553 2.981 28.488 Vibrational 98.520 36.071 33.232 Vibration 1 1.039 1.980 5.162 Vibration 2 1.040 1.979 4.967 Vibration 3 1.045 1.969 4.174 Vibration 4 1.068 1.927 2.999 Vibration 5 1.114 1.841 2.138 Vibration 6 1.136 1.802 1.912 Vibration 7 1.172 1.739 1.634 Vibration 8 1.281 1.559 1.131 Vibration 9 1.315 1.507 1.028 Vibration 10 1.415 1.360 0.794 Vibration 11 1.559 1.169 0.573 Vibration 12 1.559 1.168 0.572 Vibration 13 1.560 1.167 0.571 Vibration 14 1.563 1.164 0.567 Vibration 15 1.626 1.088 0.497 Vibration 16 1.659 1.049 0.464 Vibration 17 1.660 1.048 0.463 Vibration 18 1.668 1.039 0.456 Vibration 19 1.696 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.393216D-20 -20.405369 -46.985099 Total V=0 0.123960D+18 17.093281 39.358734 Vib (Bot) 0.887414D-34 -34.051874 -78.407337 Vib (Bot) 1 0.492336D+01 0.692261 1.593990 Vib (Bot) 2 0.446025D+01 0.649359 1.495205 Vib (Bot) 3 0.297705D+01 0.473786 1.090933 Vib (Bot) 4 0.161353D+01 0.207777 0.478424 Vib (Bot) 5 0.999904D+00 -0.000042 -0.000096 Vib (Bot) 6 0.874073D+00 -0.058453 -0.134592 Vib (Bot) 7 0.733894D+00 -0.134366 -0.309390 Vib (Bot) 8 0.512880D+00 -0.289984 -0.667712 Vib (Bot) 9 0.471374D+00 -0.326635 -0.752104 Vib (Bot) 10 0.380469D+00 -0.419681 -0.966351 Vib (Bot) 11 0.296181D+00 -0.528443 -1.216786 Vib (Bot) 12 0.295916D+00 -0.528831 -1.217679 Vib (Bot) 13 0.295435D+00 -0.529537 -1.219305 Vib (Bot) 14 0.294143D+00 -0.531441 -1.223688 Vib (Bot) 15 0.267256D+00 -0.573072 -1.319548 Vib (Bot) 16 0.254448D+00 -0.594400 -1.368657 Vib (Bot) 17 0.254044D+00 -0.595091 -1.370249 Vib (Bot) 18 0.251226D+00 -0.599935 -1.381401 Vib (Bot) 19 0.241426D+00 -0.617216 -1.421191 Vib (V=0) 0.279754D+04 3.446777 7.936496 Vib (V=0) 1 0.544868D+01 0.736291 1.695373 Vib (V=0) 2 0.498819D+01 0.697943 1.607073 Vib (V=0) 3 0.351875D+01 0.546388 1.258105 Vib (V=0) 4 0.218922D+01 0.340290 0.783547 Vib (V=0) 5 0.161795D+01 0.208965 0.481159 Vib (V=0) 6 0.150698D+01 0.178107 0.410106 Vib (V=0) 7 0.138803D+01 0.142399 0.327887 Vib (V=0) 8 0.121627D+01 0.085031 0.195791 Vib (V=0) 9 0.118716D+01 0.074510 0.171567 Vib (V=0) 10 0.112830D+01 0.052423 0.120709 Vib (V=0) 11 0.108114D+01 0.033882 0.078015 Vib (V=0) 12 0.108100D+01 0.033828 0.077891 Vib (V=0) 13 0.108076D+01 0.033729 0.077664 Vib (V=0) 14 0.108010D+01 0.033465 0.077057 Vib (V=0) 15 0.106694D+01 0.028142 0.064799 Vib (V=0) 16 0.106102D+01 0.025724 0.059231 Vib (V=0) 17 0.106084D+01 0.025649 0.059058 Vib (V=0) 18 0.105957D+01 0.025128 0.057860 Vib (V=0) 19 0.105524D+01 0.023349 0.053764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118064D+09 8.072117 18.586737 Rotational 0.375307D+06 5.574387 12.835501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092827 -0.000096786 0.000006183 2 6 -0.000033021 0.000055455 -0.000042271 3 6 0.000002637 -0.000023108 0.000012940 4 6 -0.000092827 0.000096786 -0.000006183 5 6 0.000033021 -0.000055455 0.000042271 6 6 -0.000002637 0.000023108 -0.000012940 7 1 -0.000020493 0.000010963 0.000007264 8 1 -0.000016636 0.000003079 0.000006068 9 1 0.000021190 -0.000016343 0.000014534 10 1 0.000004830 -0.000006605 -0.000030710 11 1 0.000001708 -0.000018466 -0.000014634 12 1 0.000016636 -0.000003079 -0.000006068 13 1 0.000020493 -0.000010963 -0.000007264 14 1 -0.000021190 0.000016343 -0.000014534 15 1 -0.000001708 0.000018466 0.000014634 16 1 -0.000004830 0.000006605 0.000030710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096786 RMS 0.000034214 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 --- 0.00051 0.00070 0.00135 0.00355 0.01121 Eigenvalues --- 0.01250 0.01449 0.02842 0.02996 0.03439 Eigenvalues --- 0.04588 0.04842 0.06021 0.06193 0.06660 Eigenvalues --- 0.07633 0.08234 0.08779 0.08863 0.11707 Eigenvalues --- 0.13017 0.14219 0.15227 0.17121 0.17254 Eigenvalues --- 0.20257 0.21389 0.24097 0.30987 0.43252 Eigenvalues --- 0.51027 0.58318 0.58602 0.69771 0.74496 Eigenvalues --- 0.81589 0.82365 0.84121 0.95207 0.96763 Eigenvalues --- 1.48170 1.48189 Angle between quadratic step and forces= 67.24 degrees. ClnCor: largest displacement from symmetrization is 8.08D-12 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000002 0.000003 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.90228 0.00009 0.00000 0.00024 0.00024 0.90252 Y1 0.05768 -0.00010 0.00000 -0.00009 -0.00009 0.05759 Z1 -1.14969 0.00001 0.00000 0.00008 0.00008 -1.14961 X2 0.43441 -0.00003 0.00000 0.00003 0.00001 0.43442 Y2 2.32685 0.00006 0.00000 0.00018 0.00018 2.32703 Z2 -2.79654 -0.00004 0.00000 0.00009 0.00008 -2.79646 X3 -0.26358 0.00000 0.00000 -0.00017 -0.00019 -0.26378 Y3 2.25072 -0.00002 0.00000 0.00000 0.00000 2.25072 Z3 -5.21667 0.00001 0.00000 0.00014 0.00014 -5.21652 X4 -0.90228 -0.00009 0.00000 -0.00024 -0.00024 -0.90252 Y4 -0.05768 0.00010 0.00000 0.00009 0.00009 -0.05759 Z4 1.14969 -0.00001 0.00000 -0.00008 -0.00008 1.14961 X5 -0.43441 0.00003 0.00000 -0.00003 -0.00001 -0.43442 Y5 -2.32685 -0.00006 0.00000 -0.00018 -0.00018 -2.32703 Z5 2.79654 0.00004 0.00000 -0.00009 -0.00008 2.79646 X6 0.26358 0.00000 0.00000 0.00017 0.00019 0.26378 Y6 -2.25072 0.00002 0.00000 0.00000 0.00000 -2.25072 Z6 5.21667 -0.00001 0.00000 -0.00014 -0.00014 5.21652 X7 0.71013 -0.00002 0.00000 0.00002 0.00002 0.71016 Y7 -1.67609 0.00001 0.00000 0.00004 0.00005 -1.67605 Z7 -2.27318 0.00001 0.00000 0.00003 0.00002 -2.27315 X8 2.85543 -0.00002 0.00000 0.00004 0.00004 2.85548 Y8 0.09400 0.00000 0.00000 0.00009 0.00010 0.09410 Z8 -0.44062 0.00001 0.00000 0.00041 0.00041 -0.44022 X9 0.67613 0.00002 0.00000 0.00048 0.00046 0.67659 Y9 4.16142 -0.00002 0.00000 -0.00005 -0.00005 4.16137 Z9 -1.88364 0.00001 0.00000 0.00040 0.00040 -1.88324 X10 -0.58666 0.00000 0.00000 -0.00019 -0.00023 -0.58688 Y10 3.96147 -0.00001 0.00000 -0.00027 -0.00027 3.96120 Z10 -6.30623 -0.00003 0.00000 -0.00035 -0.00035 -6.30658 X11 -0.53163 0.00000 0.00000 -0.00004 -0.00006 -0.53169 Y11 0.46798 -0.00002 0.00000 -0.00016 -0.00016 0.46782 Z11 -6.20701 -0.00001 0.00000 0.00030 0.00030 -6.20672 X12 -2.85543 0.00002 0.00000 -0.00004 -0.00004 -2.85548 Y12 -0.09400 0.00000 0.00000 -0.00009 -0.00010 -0.09410 Z12 0.44062 -0.00001 0.00000 -0.00041 -0.00041 0.44022 X13 -0.71013 0.00002 0.00000 -0.00002 -0.00002 -0.71016 Y13 1.67609 -0.00001 0.00000 -0.00004 -0.00005 1.67605 Z13 2.27318 -0.00001 0.00000 -0.00003 -0.00002 2.27315 X14 -0.67613 -0.00002 0.00000 -0.00048 -0.00046 -0.67659 Y14 -4.16142 0.00002 0.00000 0.00005 0.00005 -4.16137 Z14 1.88364 -0.00001 0.00000 -0.00040 -0.00040 1.88324 X15 0.53163 0.00000 0.00000 0.00004 0.00006 0.53169 Y15 -0.46798 0.00002 0.00000 0.00016 0.00016 -0.46782 Z15 6.20701 0.00001 0.00000 -0.00030 -0.00030 6.20672 X16 0.58666 0.00000 0.00000 0.00019 0.00023 0.58688 Y16 -3.96147 0.00001 0.00000 0.00027 0.00027 -3.96120 Z16 6.30623 0.00003 0.00000 0.00035 0.00035 6.30658 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-6.606042D-08 Optimization completed. -- Stationary point found. 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(ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 2 minutes 57.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 18:09:29 2012.