Entering Link 1 = C:\G03W\l1.exe PID= 964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Feb-2011 ****************************************** %chk=H:\Comp. Labs Deuce\Mod 3\react_anti2_freq.chk ---------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Reactant_Anti2_Freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55942 0.17858 0.50427 H 0.6682 1.2696 0.56275 H 0.2436 -0.16046 1.50165 C -0.55942 -0.17858 -0.50427 H -0.2436 0.16046 -1.50165 H -0.6682 -1.2696 -0.56275 C -1.88109 0.44549 -0.14929 H -1.8967 1.53678 -0.11711 C 1.88109 -0.44549 0.14929 H 1.8967 -1.53678 0.11711 C 2.99801 0.22513 -0.13531 H 3.03112 1.31299 -0.1181 H 3.92333 -0.2839 -0.39191 C -2.99801 -0.22513 0.13531 H -3.92333 0.2839 0.39191 H -3.03112 -1.31299 0.1181 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 0.559424 0.178582 0.504274 2 1 0 0.668199 1.269605 0.562749 3 1 0 0.243598 -0.160459 1.501650 4 6 0 -0.559424 -0.178582 -0.504274 5 1 0 -0.243598 0.160459 -1.501650 6 1 0 -0.668199 -1.269605 -0.562749 7 6 0 -1.881087 0.445493 -0.149294 8 1 0 -1.896704 1.536776 -0.117107 9 6 0 1.881087 -0.445493 0.149294 10 1 0 1.896704 -1.536776 0.117107 11 6 0 2.998006 0.225130 -0.135309 12 1 0 3.031118 1.312988 -0.118100 13 1 0 3.923331 -0.283898 -0.391913 14 6 0 -2.998006 -0.225130 0.135309 15 1 0 -3.923331 0.283898 0.391913 16 1 0 -3.031118 -1.312988 0.118100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097989 0.000000 3 H 1.099751 1.762641 0.000000 4 C 1.548082 2.177807 2.160765 0.000000 5 H 2.160765 2.514621 3.059437 1.099751 0.000000 6 H 2.177807 3.082254 2.514621 1.097989 1.762641 7 C 2.540568 2.772187 2.758093 1.504086 2.142774 8 H 2.874608 2.666892 3.175197 2.209224 2.558118 9 C 1.504086 2.140935 2.142774 2.540568 2.758093 10 H 2.209224 3.095738 2.558118 2.874608 3.175197 11 C 2.521490 2.646925 3.227239 3.599226 3.518389 12 H 2.789892 2.459436 3.544701 3.907161 3.737152 13 H 3.511824 3.731036 4.140199 4.485399 4.335004 14 C 3.599226 3.982210 3.518389 2.521490 3.227239 15 H 4.485399 4.699250 4.335004 3.511824 4.140199 16 H 3.907161 4.533481 3.737152 2.789892 3.544701 6 7 8 9 10 6 H 0.000000 7 C 2.140935 0.000000 8 H 3.095738 1.091869 0.000000 9 C 2.772187 3.877752 4.274583 0.000000 10 H 2.666892 4.274583 4.887895 1.091869 0.000000 11 C 3.982210 4.884086 5.067438 1.333507 2.093058 12 H 4.533481 4.988314 4.932901 2.118096 3.076260 13 H 4.699250 5.855095 6.104357 2.118910 2.436395 14 C 2.646925 1.333507 2.093058 4.884086 5.067438 15 H 3.731036 2.118910 2.436395 5.855095 6.104357 16 H 2.459436 2.118096 3.076260 4.988314 4.932901 11 12 13 14 15 11 C 0.000000 12 H 1.088499 0.000000 13 H 1.086822 1.849612 0.000000 14 C 6.018980 6.227388 6.941636 0.000000 15 H 6.941636 7.048652 7.906128 1.086822 0.000000 16 H 6.227388 6.610768 7.048652 1.088499 1.849612 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.559424 0.178582 0.504274 2 1 0 0.668199 1.269605 0.562749 3 1 0 0.243598 -0.160459 1.501650 4 6 0 -0.559424 -0.178582 -0.504274 5 1 0 -0.243598 0.160459 -1.501650 6 1 0 -0.668199 -1.269605 -0.562749 7 6 0 -1.881087 0.445493 -0.149294 8 1 0 -1.896704 1.536776 -0.117107 9 6 0 1.881087 -0.445493 0.149294 10 1 0 1.896704 -1.536776 0.117107 11 6 0 2.998006 0.225130 -0.135309 12 1 0 3.031118 1.312988 -0.118100 13 1 0 3.923331 -0.283898 -0.391913 14 6 0 -2.998006 -0.225130 0.135309 15 1 0 -3.923331 0.283898 0.391913 16 1 0 -3.031118 -1.312988 0.118100 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2713016 1.3349678 1.3145966 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 262144 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 211.4927895055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (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) (AU) (AG) (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) (AU) (AG) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611702755 A.U. after 13 cycles Convg = 0.2279D-08 -V/T = 2.0103 S**2 = 0.0000 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. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 162 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. ********************************************************************** 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 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80865 -0.76795 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47487 -0.45812 -0.43916 Alpha occ. eigenvalues -- -0.40097 -0.39954 -0.38021 -0.35063 -0.33824 Alpha occ. eigenvalues -- -0.32903 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15795 0.18783 0.18831 Alpha virt. eigenvalues -- 0.19137 0.20591 0.24366 0.29688 0.31247 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48795 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54848 0.58045 0.60569 0.60754 Alpha virt. eigenvalues -- 0.65079 0.66974 0.67849 0.68782 0.70387 Alpha virt. eigenvalues -- 0.74652 0.76294 0.79361 0.83499 0.84899 Alpha virt. eigenvalues -- 0.86694 0.87554 0.90038 0.90127 0.93153 Alpha virt. eigenvalues -- 0.93339 0.95920 0.96568 0.99381 1.10447 Alpha virt. eigenvalues -- 1.17512 1.18926 1.30466 1.30984 1.33686 Alpha virt. eigenvalues -- 1.37830 1.47352 1.48763 1.60912 1.62158 Alpha virt. eigenvalues -- 1.67722 1.71126 1.75441 1.85551 1.90205 Alpha virt. eigenvalues -- 1.91170 1.94120 1.98939 1.99925 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13634 2.20155 2.23366 2.25382 Alpha virt. eigenvalues -- 2.34899 2.35732 2.41822 2.46373 2.51930 Alpha virt. eigenvalues -- 2.59889 2.61742 2.78452 2.78816 2.85137 Alpha virt. eigenvalues -- 2.93624 4.10566 4.12838 4.18608 4.32170 Alpha virt. eigenvalues -- 4.39389 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054572 0.367793 0.363097 0.351930 -0.044003 -0.038452 2 H 0.367793 0.597727 -0.035506 -0.038452 -0.004592 0.005353 3 H 0.363097 -0.035506 0.596299 -0.044003 0.006301 -0.004592 4 C 0.351930 -0.038452 -0.044003 5.054572 0.363097 0.367793 5 H -0.044003 -0.004592 0.006301 0.363097 0.596299 -0.035506 6 H -0.038452 0.005353 -0.004592 0.367793 -0.035506 0.597727 7 C -0.041043 -0.002061 0.000499 0.388372 -0.032381 -0.037938 8 H -0.002103 0.004038 -0.000168 -0.056887 -0.001962 0.005400 9 C 0.388372 -0.037938 -0.032381 -0.041043 0.000499 -0.002061 10 H -0.056887 0.005400 -0.001962 -0.002103 -0.000168 0.004038 11 C -0.032354 -0.006779 0.000826 -0.001604 0.001656 0.000082 12 H -0.012411 0.007092 0.000154 0.000191 0.000066 0.000020 13 H 0.004905 0.000054 -0.000207 -0.000102 -0.000051 0.000005 14 C -0.001604 0.000082 0.001656 -0.032354 0.000826 -0.006779 15 H -0.000102 0.000005 -0.000051 0.004905 -0.000207 0.000054 16 H 0.000191 0.000020 0.000066 -0.012411 0.000154 0.007092 7 8 9 10 11 12 1 C -0.041043 -0.002103 0.388372 -0.056887 -0.032354 -0.012411 2 H -0.002061 0.004038 -0.037938 0.005400 -0.006779 0.007092 3 H 0.000499 -0.000168 -0.032381 -0.001962 0.000826 0.000154 4 C 0.388372 -0.056887 -0.041043 -0.002103 -0.001604 0.000191 5 H -0.032381 -0.001962 0.000499 -0.000168 0.001656 0.000066 6 H -0.037938 0.005400 -0.002061 0.004038 0.000082 0.000020 7 C 4.770322 0.367106 0.003962 0.000030 -0.000045 -0.000008 8 H 0.367106 0.610151 0.000030 0.000006 0.000000 0.000000 9 C 0.003962 0.000030 4.770322 0.367106 0.685004 -0.035280 10 H 0.000030 0.000006 0.367106 0.610151 -0.047498 0.006122 11 C -0.000045 0.000000 0.685004 -0.047498 5.007028 0.368724 12 H -0.000008 0.000000 -0.035280 0.006122 0.368724 0.574899 13 H 0.000002 0.000000 -0.024701 -0.008204 0.365380 -0.043771 14 C 0.685004 -0.047498 -0.000045 0.000000 -0.000001 0.000000 15 H -0.024701 -0.008204 0.000002 0.000000 0.000000 0.000000 16 H -0.035280 0.006122 -0.000008 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.004905 -0.001604 -0.000102 0.000191 2 H 0.000054 0.000082 0.000005 0.000020 3 H -0.000207 0.001656 -0.000051 0.000066 4 C -0.000102 -0.032354 0.004905 -0.012411 5 H -0.000051 0.000826 -0.000207 0.000154 6 H 0.000005 -0.006779 0.000054 0.007092 7 C 0.000002 0.685004 -0.024701 -0.035280 8 H 0.000000 -0.047498 -0.008204 0.006122 9 C -0.024701 -0.000045 0.000002 -0.000008 10 H -0.008204 0.000000 0.000000 0.000000 11 C 0.365380 -0.000001 0.000000 0.000000 12 H -0.043771 0.000000 0.000000 0.000000 13 H 0.568437 0.000000 0.000000 0.000000 14 C 0.000000 5.007028 0.365380 0.368724 15 H 0.000000 0.365380 0.568437 -0.043771 16 H 0.000000 0.368724 -0.043771 0.574899 Mulliken atomic charges: 1 1 C -0.301901 2 H 0.137764 3 H 0.149973 4 C -0.301901 5 H 0.149973 6 H 0.137764 7 C -0.041840 8 H 0.123969 9 C -0.041840 10 H 0.123969 11 C -0.340420 12 H 0.134203 13 H 0.138254 14 C -0.340420 15 H 0.138254 16 H 0.134203 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014165 2 H 0.000000 3 H 0.000000 4 C -0.014165 5 H 0.000000 6 H 0.000000 7 C 0.082129 8 H 0.000000 9 C 0.082129 10 H 0.000000 11 C -0.067964 12 H 0.000000 13 H 0.000000 14 C -0.067964 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103724 2 H -0.041199 3 H -0.043777 4 C 0.103724 5 H -0.043777 6 H -0.041199 7 C 0.069933 8 H -0.013623 9 C 0.069933 10 H -0.013623 11 C -0.106860 12 H 0.017941 13 H 0.013860 14 C -0.106860 15 H 0.013860 16 H 0.017941 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018749 2 H 0.000000 3 H 0.000000 4 C 0.018749 5 H 0.000000 6 H 0.000000 7 C 0.056310 8 H 0.000000 9 C 0.056310 10 H 0.000000 11 C -0.075059 12 H 0.000000 13 H 0.000000 14 C -0.075059 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1520 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= -38.3808 YY= -35.7641 ZZ= -40.5727 XY= -0.0872 XZ= -1.1511 YZ= -0.1051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4751 ZZ= -2.3335 XY= -0.0872 XZ= -1.1511 YZ= -0.1051 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= -1038.2190 YYYY= -100.1722 ZZZZ= -84.2136 XXXY= -8.2079 XXXZ= -27.9062 YYYX= -0.5152 YYYZ= -0.9494 ZZZX= 0.2454 ZZZY= -2.0329 XXYY= -187.2528 XXZZ= -215.7591 YYZZ= -33.3410 XXYZ= 1.7244 YYXZ= -0.3377 ZZXY= -0.8837 N-N= 2.114927895055D+02 E-N=-9.649525103278D+02 KE= 2.322235261656D+02 Symmetry AG KE= 1.176808621370D+02 Symmetry AU KE= 1.145426640286D+02 Exact polarizability: 93.114 8.568 58.950 -9.527 -1.170 37.814 Approx polarizability: 117.144 19.622 87.969 -15.919 -4.375 53.977 Full mass-weighted force constant matrix: Low frequencies --- -19.3563 -12.0814 -2.2720 -0.0002 0.0005 0.0006 Low frequencies --- 72.4863 79.9897 119.9203 Diagonal vibrational polarizability: 1.5929804 0.9656043 3.7821692 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 -- 72.4863 79.9897 119.9168 Red. masses -- 2.7162 2.6719 2.4712 Frc consts -- 0.0084 0.0101 0.0209 IR Inten -- 0.0184 0.1188 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.13 0.01 0.18 -0.06 0.06 0.09 -0.10 2 1 0.04 0.01 0.10 0.11 0.18 -0.15 0.06 0.10 -0.29 3 1 0.05 0.03 0.14 -0.05 0.30 -0.03 0.19 0.25 0.00 4 6 0.04 0.01 0.13 0.01 0.18 -0.06 -0.06 -0.09 0.10 5 1 0.05 0.03 0.14 -0.05 0.30 -0.03 -0.19 -0.25 0.00 6 1 0.04 0.01 0.10 0.11 0.18 -0.15 -0.06 -0.10 0.29 7 6 0.02 0.00 0.10 -0.05 0.00 0.05 -0.03 -0.04 0.13 8 1 0.07 -0.01 0.32 -0.19 -0.01 0.17 0.06 -0.04 0.28 9 6 0.02 0.00 0.10 -0.05 0.00 0.05 0.03 0.04 -0.13 10 1 0.07 -0.01 0.32 -0.19 -0.01 0.17 -0.06 0.04 -0.28 11 6 -0.05 -0.01 -0.22 0.04 -0.18 0.01 0.13 -0.02 0.10 12 1 -0.10 0.00 -0.45 0.19 -0.18 -0.11 0.23 -0.02 0.27 13 1 -0.07 -0.02 -0.26 -0.02 -0.33 0.10 0.11 -0.07 0.12 14 6 -0.05 -0.01 -0.22 0.04 -0.18 0.01 -0.13 0.02 -0.10 15 1 -0.07 -0.02 -0.26 -0.02 -0.33 0.10 -0.11 0.07 -0.12 16 1 -0.10 0.00 -0.45 0.19 -0.18 -0.11 -0.23 0.02 -0.27 4 5 6 AU AG AG Frequencies -- 219.7052 348.8446 394.2835 Red. masses -- 1.7689 2.4945 1.9799 Frc consts -- 0.0503 0.1789 0.1813 IR Inten -- 0.1589 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.13 0.07 -0.08 -0.01 0.06 -0.03 -0.08 2 1 0.03 0.03 0.21 0.05 -0.09 0.16 0.23 -0.04 -0.24 3 1 0.10 -0.05 0.13 0.11 -0.22 -0.04 0.09 0.17 0.00 4 6 0.02 0.04 0.13 -0.07 0.08 0.01 -0.06 0.03 0.08 5 1 0.10 -0.05 0.13 -0.11 0.22 0.04 -0.09 -0.17 0.00 6 1 0.03 0.03 0.21 -0.05 0.09 -0.16 -0.23 0.04 0.24 7 6 -0.04 0.02 -0.10 -0.17 0.01 -0.04 -0.03 0.15 0.02 8 1 -0.17 0.03 -0.41 -0.29 0.01 -0.29 -0.12 0.15 -0.09 9 6 -0.04 0.02 -0.10 0.17 -0.01 0.04 0.03 -0.15 -0.02 10 1 -0.17 0.03 -0.41 0.29 -0.01 0.29 0.12 -0.15 0.09 11 6 0.01 -0.04 -0.03 0.16 0.01 -0.02 -0.08 0.05 0.04 12 1 0.17 -0.05 0.27 0.11 0.01 -0.28 -0.38 0.06 -0.01 13 1 -0.08 -0.10 -0.27 0.21 -0.01 0.18 0.08 0.29 0.15 14 6 0.01 -0.04 -0.03 -0.16 -0.01 0.02 0.08 -0.05 -0.04 15 1 -0.08 -0.10 -0.27 -0.21 0.01 -0.18 -0.08 -0.29 -0.15 16 1 0.17 -0.05 0.27 -0.11 -0.01 0.28 0.38 -0.06 0.01 7 8 9 AU AG AU Frequencies -- 461.6682 625.6892 669.4107 Red. masses -- 1.9585 1.5572 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8944 0.0000 20.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.00 0.03 0.01 0.04 -0.03 -0.03 -0.05 2 1 0.29 0.05 -0.18 0.11 0.01 -0.11 -0.06 -0.02 -0.20 3 1 0.06 0.27 0.05 -0.09 0.18 0.06 -0.18 0.13 -0.04 4 6 0.10 0.06 0.00 -0.03 -0.01 -0.04 -0.03 -0.03 -0.05 5 1 0.06 0.27 0.05 0.09 -0.18 -0.06 -0.18 0.13 -0.04 6 1 0.29 0.05 -0.18 -0.11 -0.01 0.11 -0.06 -0.02 -0.20 7 6 0.00 -0.13 -0.01 -0.08 0.04 -0.11 0.04 0.01 0.12 8 1 -0.04 -0.13 -0.10 -0.03 0.03 0.23 -0.01 0.02 -0.21 9 6 0.00 -0.13 -0.01 0.08 -0.04 0.11 0.04 0.01 0.12 10 1 -0.04 -0.13 -0.10 0.03 -0.03 -0.23 -0.01 0.02 -0.21 11 6 -0.10 0.03 0.02 0.03 0.01 -0.03 0.01 0.01 -0.02 12 1 -0.33 0.03 0.18 0.06 0.01 0.31 0.14 0.00 0.28 13 1 0.00 0.26 -0.10 -0.05 0.09 -0.49 -0.13 -0.02 -0.47 14 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 0.01 0.01 -0.02 15 1 0.00 0.26 -0.10 0.05 -0.09 0.49 -0.13 -0.02 -0.47 16 1 -0.33 0.03 0.18 -0.06 -0.01 -0.31 0.14 0.00 0.28 10 11 12 AU AU AG Frequencies -- 787.8513 938.3093 938.5900 Red. masses -- 1.2181 2.0212 1.3479 Frc consts -- 0.4455 1.0484 0.6996 IR Inten -- 4.0240 10.5891 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.05 -0.13 0.06 0.04 0.01 -0.03 -0.02 2 1 0.05 0.02 0.46 -0.17 0.07 0.04 0.05 -0.03 -0.04 3 1 -0.16 -0.39 -0.26 -0.15 0.07 0.04 0.02 0.00 -0.01 4 6 0.04 0.05 -0.05 -0.13 0.06 0.04 -0.01 0.03 0.02 5 1 -0.16 -0.39 -0.26 -0.15 0.07 0.04 -0.02 0.00 0.01 6 1 0.05 0.02 0.46 -0.17 0.07 0.04 -0.05 0.03 0.04 7 6 0.01 -0.01 0.04 0.06 -0.06 -0.04 0.02 -0.01 0.02 8 1 -0.09 -0.01 0.00 -0.04 -0.07 0.02 -0.05 -0.01 0.00 9 6 0.01 -0.01 0.04 0.06 -0.06 -0.04 -0.02 0.01 -0.02 10 1 -0.09 -0.01 0.00 -0.04 -0.07 0.02 0.05 0.01 0.00 11 6 -0.02 -0.01 0.00 0.11 -0.03 0.02 0.01 0.01 0.11 12 1 -0.10 -0.01 0.05 -0.32 -0.01 -0.15 -0.03 0.02 -0.46 13 1 0.00 0.06 -0.10 0.25 0.35 -0.26 -0.20 -0.08 -0.47 14 6 -0.02 -0.01 0.00 0.11 -0.03 0.02 -0.01 -0.01 -0.11 15 1 0.00 0.06 -0.10 0.25 0.35 -0.26 0.20 0.08 0.47 16 1 -0.10 -0.01 0.05 -0.32 -0.01 -0.15 0.03 -0.02 0.46 13 14 15 AU AG AG Frequencies -- 940.0699 941.8172 1002.1355 Red. masses -- 1.4132 1.4226 1.8504 Frc consts -- 0.7358 0.7435 1.0949 IR Inten -- 63.0108 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.00 -0.10 -0.04 0.15 0.03 -0.08 2 1 -0.06 0.02 0.02 0.19 -0.11 -0.19 0.03 0.02 0.22 3 1 -0.06 0.02 0.01 -0.04 0.11 0.01 0.38 -0.30 -0.11 4 6 -0.04 0.02 0.01 0.00 0.10 0.04 -0.15 -0.03 0.08 5 1 -0.06 0.02 0.01 0.04 -0.11 -0.01 -0.38 0.30 0.11 6 1 -0.06 0.02 0.02 -0.19 0.11 0.19 -0.03 -0.02 -0.22 7 6 0.03 -0.02 0.03 0.02 -0.02 -0.03 0.02 -0.04 -0.06 8 1 -0.02 -0.02 -0.01 -0.23 -0.03 0.07 0.14 -0.04 -0.21 9 6 0.03 -0.02 0.03 -0.02 0.02 0.03 -0.02 0.04 0.06 10 1 -0.02 -0.02 -0.01 0.23 0.03 -0.07 -0.14 0.04 0.21 11 6 0.00 -0.01 -0.12 -0.06 0.05 -0.02 -0.06 -0.01 0.00 12 1 0.03 -0.02 0.47 0.38 0.03 0.06 0.02 -0.02 0.24 13 1 0.22 0.10 0.44 -0.21 -0.32 0.16 -0.14 -0.07 -0.15 14 6 0.00 -0.01 -0.12 0.06 -0.05 0.02 0.06 0.01 0.00 15 1 0.22 0.10 0.44 0.21 0.32 -0.16 0.14 0.07 0.15 16 1 0.03 -0.02 0.47 -0.38 -0.03 -0.06 -0.02 0.02 -0.24 16 17 18 AG AU AG Frequencies -- 1033.8708 1035.9810 1042.7177 Red. masses -- 2.5037 1.0877 1.3196 Frc consts -- 1.5768 0.6878 0.8453 IR Inten -- 0.0000 19.7613 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.20 0.01 0.00 -0.01 0.00 0.00 0.07 2 1 0.34 0.04 0.11 -0.08 0.01 -0.03 0.05 0.01 -0.06 3 1 0.15 0.16 0.24 0.11 -0.05 0.01 -0.03 0.09 0.09 4 6 -0.15 -0.05 -0.20 0.01 0.00 -0.01 0.00 0.00 -0.07 5 1 -0.15 -0.16 -0.24 0.11 -0.05 0.01 0.03 -0.09 -0.09 6 1 -0.34 -0.04 -0.11 -0.08 0.01 -0.03 -0.05 -0.01 0.06 7 6 0.02 -0.01 0.02 -0.02 0.02 -0.05 0.02 0.01 0.09 8 1 0.04 -0.02 0.22 0.05 0.00 0.54 -0.20 0.02 -0.55 9 6 -0.02 0.01 -0.02 -0.02 0.02 -0.05 -0.02 -0.01 -0.09 10 1 -0.04 0.02 -0.22 0.05 0.00 0.54 0.20 -0.02 0.55 11 6 -0.03 0.02 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 12 1 0.02 0.02 -0.27 0.02 -0.02 0.34 0.10 0.00 0.27 13 1 -0.03 -0.10 0.25 -0.03 0.05 -0.24 -0.05 0.00 -0.18 14 6 0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 15 1 0.03 0.10 -0.25 -0.03 0.05 -0.24 0.05 0.00 0.18 16 1 -0.02 -0.02 0.27 0.02 -0.02 0.34 -0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1068.0036 1203.2689 1251.0455 Red. masses -- 1.3472 2.0979 1.4167 Frc consts -- 0.9054 1.7896 1.3064 IR Inten -- 9.5717 0.0000 0.5912 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 -0.02 0.15 -0.01 -0.03 0.07 -0.02 2 1 -0.27 0.00 -0.13 -0.24 0.15 0.27 -0.42 0.10 0.04 3 1 0.30 -0.06 0.04 -0.07 -0.14 -0.12 0.45 -0.11 0.07 4 6 0.06 -0.04 -0.02 0.02 -0.15 0.01 -0.03 0.07 -0.02 5 1 0.30 -0.06 0.04 0.07 0.14 0.12 0.45 -0.11 0.07 6 1 -0.27 0.00 -0.13 0.24 -0.15 -0.27 -0.42 0.10 0.04 7 6 -0.02 0.07 0.04 -0.06 0.13 0.02 0.06 -0.08 0.02 8 1 -0.40 0.07 -0.08 -0.29 0.12 0.07 0.07 -0.08 -0.07 9 6 -0.02 0.07 0.04 0.06 -0.13 -0.02 0.06 -0.08 0.02 10 1 -0.40 0.07 -0.08 0.29 -0.12 -0.07 0.07 -0.08 -0.07 11 6 0.01 -0.05 -0.01 -0.05 0.05 0.01 -0.04 0.03 0.01 12 1 -0.29 -0.04 -0.01 0.26 0.04 -0.07 0.14 0.02 -0.02 13 1 0.13 0.17 0.01 -0.18 -0.21 0.04 -0.13 -0.14 -0.01 14 6 0.01 -0.05 -0.01 0.05 -0.05 -0.01 -0.04 0.03 0.01 15 1 0.13 0.17 0.01 0.18 0.21 -0.04 -0.13 -0.14 -0.01 16 1 -0.29 -0.04 -0.01 -0.26 -0.04 0.07 0.14 0.02 -0.02 22 23 24 AU AG AG Frequencies -- 1288.9596 1323.1001 1339.1173 Red. masses -- 1.2804 1.1077 1.2604 Frc consts -- 1.2534 1.1425 1.3317 IR Inten -- 6.4707 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.04 0.03 0.02 -0.03 0.01 0.04 -0.02 2 1 0.45 -0.06 0.13 0.35 -0.02 0.15 0.23 0.01 0.14 3 1 0.44 -0.04 0.11 -0.45 -0.02 -0.20 -0.18 -0.03 -0.11 4 6 -0.08 0.00 -0.04 -0.03 -0.02 0.03 -0.01 -0.04 0.02 5 1 0.44 -0.04 0.11 0.45 0.02 0.20 0.18 0.03 0.11 6 1 0.45 -0.06 0.13 -0.35 0.02 -0.15 -0.23 -0.01 -0.14 7 6 -0.02 0.03 0.04 0.02 0.01 0.01 0.02 -0.06 0.00 8 1 0.18 0.03 -0.07 0.26 0.02 -0.10 -0.53 -0.08 0.13 9 6 -0.02 0.03 0.04 -0.02 -0.01 -0.01 -0.02 0.06 0.00 10 1 0.18 0.03 -0.07 -0.26 -0.02 0.10 0.53 0.08 -0.13 11 6 0.01 -0.03 -0.01 0.02 0.03 0.00 -0.01 -0.07 0.00 12 1 -0.07 -0.02 0.04 0.14 0.03 -0.04 -0.25 -0.06 0.07 13 1 0.06 0.08 -0.06 0.04 0.06 0.00 0.03 0.02 -0.01 14 6 0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.07 0.00 15 1 0.06 0.08 -0.06 -0.04 -0.06 0.00 -0.03 -0.02 0.01 16 1 -0.07 -0.02 0.04 -0.14 -0.03 0.04 0.25 0.06 -0.07 25 26 27 AU AG AG Frequencies -- 1343.1866 1384.2631 1473.7162 Red. masses -- 1.2401 1.4036 1.1814 Frc consts -- 1.3182 1.5846 1.5118 IR Inten -- 1.3913 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.12 -0.03 0.02 0.03 0.01 0.01 2 1 -0.21 0.05 -0.02 -0.45 0.03 -0.21 -0.09 0.02 -0.19 3 1 -0.07 0.01 -0.03 -0.41 0.00 -0.14 0.01 -0.17 -0.06 4 6 0.03 0.02 0.01 -0.12 0.03 -0.02 -0.03 -0.01 -0.01 5 1 -0.07 0.01 -0.03 0.41 0.00 0.14 -0.01 0.17 0.06 6 1 -0.21 0.05 -0.02 0.45 -0.03 0.21 0.09 -0.02 0.19 7 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 0.07 0.01 -0.02 8 1 0.55 0.07 -0.15 0.00 -0.02 0.01 -0.17 0.01 0.06 9 6 0.01 0.06 -0.01 0.01 0.02 -0.02 -0.07 -0.01 0.02 10 1 0.55 0.07 -0.15 0.00 0.02 -0.01 0.17 -0.01 -0.06 11 6 -0.03 -0.07 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 12 1 -0.30 -0.07 0.07 -0.14 -0.01 0.01 0.39 -0.02 -0.11 13 1 -0.03 -0.06 0.02 -0.07 -0.11 0.04 0.22 0.41 -0.05 14 6 -0.03 -0.07 0.01 0.01 0.01 0.00 0.01 0.02 0.00 15 1 -0.03 -0.06 0.02 0.07 0.11 -0.04 -0.22 -0.41 0.05 16 1 -0.30 -0.07 0.07 0.14 0.01 -0.01 -0.39 0.02 0.11 28 29 30 AU AG AU Frequencies -- 1476.2166 1508.6534 1523.3062 Red. masses -- 1.1822 1.1100 1.1069 Frc consts -- 1.5179 1.4884 1.5133 IR Inten -- 1.5110 0.0000 5.6247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 2 1 0.08 -0.02 0.10 0.20 0.03 -0.44 -0.16 -0.03 0.46 3 1 -0.01 0.11 0.04 0.02 -0.46 -0.13 0.00 0.47 0.13 4 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 5 1 -0.01 0.11 0.04 -0.02 0.46 0.13 0.00 0.47 0.13 6 1 0.08 -0.02 0.10 -0.20 -0.03 0.44 -0.16 -0.03 0.46 7 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 9 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 10 1 -0.20 0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 11 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 12 1 -0.41 0.02 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 13 1 -0.23 -0.43 0.05 -0.06 -0.13 0.02 0.04 0.08 -0.01 14 6 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 15 1 -0.23 -0.43 0.05 0.06 0.13 -0.02 0.04 0.08 -0.01 16 1 -0.41 0.02 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1731.0258 1734.3232 3021.4450 Red. masses -- 4.4568 4.5044 1.0619 Frc consts -- 7.8684 7.9827 5.7118 IR Inten -- 0.0000 18.1458 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.05 2 1 -0.11 0.01 0.02 0.13 -0.02 -0.02 0.04 0.32 0.00 3 1 0.10 -0.03 0.00 -0.07 0.03 0.01 -0.18 -0.20 0.57 4 6 -0.04 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.01 0.05 5 1 -0.10 0.03 0.00 -0.07 0.03 0.01 0.18 0.20 -0.57 6 1 0.11 -0.01 -0.02 0.13 -0.02 -0.02 -0.04 -0.32 0.00 7 6 0.26 0.11 -0.07 0.27 0.11 -0.07 0.00 0.00 0.00 8 1 -0.25 0.13 0.07 -0.26 0.12 0.07 0.00 -0.02 0.00 9 6 -0.26 -0.11 0.07 0.27 0.11 -0.07 0.00 0.00 0.00 10 1 0.25 -0.13 -0.07 -0.26 0.12 0.07 0.00 0.02 0.00 11 6 0.22 0.12 -0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 12 1 -0.31 0.17 0.09 0.30 -0.17 -0.08 0.00 -0.01 0.00 13 1 0.02 -0.32 -0.02 -0.03 0.32 0.02 0.00 0.00 0.00 14 6 -0.22 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 15 1 -0.02 0.32 0.02 -0.03 0.32 0.02 0.00 0.00 0.00 16 1 0.31 -0.17 -0.09 0.30 -0.17 -0.08 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.0956 3060.0200 3080.0463 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7451 6.0585 6.1622 IR Inten -- 53.6785 0.0000 35.9113 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.05 0.01 0.06 -0.02 -0.01 -0.06 0.03 2 1 0.04 0.38 0.01 -0.06 -0.63 -0.03 0.06 0.58 0.03 3 1 -0.17 -0.19 0.54 -0.09 -0.09 0.28 0.10 0.11 -0.34 4 6 0.01 -0.02 -0.05 -0.01 -0.06 0.02 -0.01 -0.06 0.03 5 1 -0.17 -0.19 0.54 0.09 0.09 -0.28 0.10 0.11 -0.34 6 1 0.04 0.38 0.01 0.06 0.63 0.03 0.06 0.58 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.8986 3136.9522 3155.5767 Red. masses -- 1.0835 1.0835 1.0662 Frc consts -- 6.2776 6.2817 6.2551 IR Inten -- 0.0000 56.0087 14.7483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 -0.04 0.00 0.01 0.10 0.01 0.00 0.00 0.00 3 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.01 -0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 6 1 0.00 0.04 0.00 0.01 0.10 0.01 0.00 0.00 0.00 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 8 1 -0.01 0.68 0.02 -0.01 0.67 0.02 0.00 -0.16 0.00 9 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 10 1 0.01 -0.68 -0.02 -0.01 0.67 0.02 0.00 -0.16 0.00 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 12 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 0.55 0.01 13 1 -0.14 0.08 0.04 0.14 -0.08 -0.04 0.34 -0.20 -0.09 14 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 15 1 0.14 -0.08 -0.04 0.14 -0.08 -0.04 0.34 -0.20 -0.09 16 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 0.55 0.01 40 41 42 AG AG AU Frequencies -- 3155.8348 3234.0768 3234.1035 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2578 6.8741 6.8744 IR Inten -- 0.0000 0.0000 45.4504 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 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 9 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 11 6 0.03 0.03 -0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 12 1 -0.01 -0.55 -0.01 0.02 0.42 0.01 -0.02 -0.43 -0.01 13 1 -0.34 0.20 0.09 -0.47 0.26 0.13 0.47 -0.26 -0.13 14 6 -0.03 -0.03 0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 0.34 -0.20 -0.09 0.47 -0.26 -0.13 0.47 -0.26 -0.13 16 1 0.01 0.55 0.01 -0.02 -0.42 -0.01 -0.02 -0.43 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 110.915601351.898731372.84790 X 0.99999 -0.00036 -0.00536 Y 0.00005 0.99834 -0.05759 Z 0.00537 0.05759 0.99833 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78090 0.06407 0.06309 Rotational constants (GHZ): 16.27130 1.33497 1.31460 Zero-point vibrational energy 374111.6 (Joules/Mol) 89.41481 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.29 115.09 172.53 316.11 501.91 (Kelvin) 567.29 664.24 900.23 963.13 1133.54 1350.02 1350.42 1352.55 1355.06 1441.85 1487.51 1490.54 1500.24 1536.62 1731.23 1799.97 1854.52 1903.64 1926.69 1932.54 1991.64 2120.35 2123.94 2170.61 2191.70 2490.56 2495.30 4347.18 4361.07 4402.68 4431.49 4511.85 4513.37 4540.17 4540.54 4653.11 4653.15 Zero-point correction= 0.142492 (Hartree/Particle) Thermal correction to Energy= 0.149849 Thermal correction to Enthalpy= 0.150793 Thermal correction to Gibbs Free Energy= 0.110877 Sum of electronic and zero-point Energies= -234.469211 Sum of electronic and thermal Energies= -234.461854 Sum of electronic and thermal Enthalpies= -234.460910 Sum of electronic and thermal Free Energies= -234.500825 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.031 25.466 84.009 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.254 19.504 18.057 Vibration 1 0.599 1.967 4.085 Vibration 2 0.600 1.963 3.891 Vibration 3 0.609 1.933 3.102 Vibration 4 0.647 1.811 1.962 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.984 Vibration 7 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.100017D-50 -50.999925 -117.431667 Total V=0 0.347947D+15 14.541513 33.483071 Vib (Bot) 0.210694D-63 -63.676348 -146.620211 Vib (Bot) 1 0.284429D+01 0.453974 1.045314 Vib (Bot) 2 0.257463D+01 0.410715 0.945706 Vib (Bot) 3 0.170419D+01 0.231519 0.533092 Vib (Bot) 4 0.900425D+00 -0.045552 -0.104888 Vib (Bot) 5 0.529284D+00 -0.276312 -0.636231 Vib (Bot) 6 0.453935D+00 -0.343007 -0.789802 Vib (Bot) 7 0.367912D+00 -0.434256 -0.999912 Vib (V=0) 0.732976D+02 1.865090 4.294528 Vib (V=0) 1 0.338790D+01 0.529931 1.220212 Vib (V=0) 2 0.312273D+01 0.494535 1.138708 Vib (V=0) 3 0.227603D+01 0.357178 0.822432 Vib (V=0) 4 0.152993D+01 0.184673 0.425225 Vib (V=0) 5 0.122811D+01 0.089237 0.205475 Vib (V=0) 6 0.117532D+01 0.070156 0.161540 Vib (V=0) 7 0.112077D+01 0.049518 0.114019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162415D+06 5.210626 11.997910 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056581 0.000068401 0.000104101 2 1 0.000005162 -0.000012990 -0.000022222 3 1 -0.000001612 -0.000005125 -0.000018248 4 6 0.000056581 -0.000068401 -0.000104101 5 1 0.000001612 0.000005125 0.000018248 6 1 -0.000005162 0.000012990 0.000022222 7 6 -0.000067116 0.000034591 0.000041525 8 1 0.000027324 0.000003024 -0.000018702 9 6 0.000067116 -0.000034591 -0.000041525 10 1 -0.000027324 -0.000003024 0.000018702 11 6 -0.000023339 0.000003677 0.000003080 12 1 0.000010224 0.000011496 0.000001939 13 1 0.000023514 0.000004604 0.000002164 14 6 0.000023339 -0.000003677 -0.000003080 15 1 -0.000023514 -0.000004604 -0.000002164 16 1 -0.000010224 -0.000011496 -0.000001939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104101 RMS 0.000035170 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000057( 1) 0.000068( 17) 0.000104( 33) 2 H 0.000005( 2) -0.000013( 18) -0.000022( 34) 3 H -0.000002( 3) -0.000005( 19) -0.000018( 35) 4 C 0.000057( 4) -0.000068( 20) -0.000104( 36) 5 H 0.000002( 5) 0.000005( 21) 0.000018( 37) 6 H -0.000005( 6) 0.000013( 22) 0.000022( 38) 7 C -0.000067( 7) 0.000035( 23) 0.000042( 39) 8 H 0.000027( 8) 0.000003( 24) -0.000019( 40) 9 C 0.000067( 9) -0.000035( 25) -0.000042( 41) 10 H -0.000027( 10) -0.000003( 26) 0.000019( 42) 11 C -0.000023( 11) 0.000004( 27) 0.000003( 43) 12 H 0.000010( 12) 0.000011( 28) 0.000002( 44) 13 H 0.000024( 13) 0.000005( 29) 0.000002( 45) 14 C 0.000023( 14) -0.000004( 30) -0.000003( 46) 15 H -0.000024( 15) -0.000005( 31) -0.000002( 47) 16 H -0.000010( 16) -0.000011( 32) -0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000104101 RMS 0.000035170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00051 0.00067 0.00132 0.00351 0.01123 Eigenvalues --- 0.01252 0.01447 0.02851 0.02996 0.03445 Eigenvalues --- 0.04585 0.04838 0.06021 0.06190 0.06674 Eigenvalues --- 0.07622 0.08234 0.08784 0.08858 0.11707 Eigenvalues --- 0.13025 0.14215 0.15230 0.17126 0.17253 Eigenvalues --- 0.20251 0.21386 0.24103 0.30961 0.43232 Eigenvalues --- 0.50994 0.58329 0.58578 0.69759 0.74481 Eigenvalues --- 0.81603 0.82361 0.84103 0.95210 0.96782 Eigenvalues --- 1.48131 1.48151 Angle between quadratic step and forces= 62.23 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.05716 -0.00006 0.00000 -0.00007 -0.00007 1.05709 Y1 0.33747 0.00007 0.00000 0.00016 0.00015 0.33763 Z1 0.95294 0.00010 0.00000 0.00014 0.00013 0.95307 X2 1.26271 0.00001 0.00000 0.00003 0.00003 1.26275 Y2 2.39921 -0.00001 0.00000 0.00011 0.00011 2.39931 Z2 1.06344 -0.00002 0.00000 -0.00032 -0.00032 1.06312 X3 0.46033 0.00000 0.00000 -0.00011 -0.00009 0.46024 Y3 -0.30322 -0.00001 0.00000 0.00004 0.00004 -0.30318 Z3 2.83771 -0.00002 0.00000 0.00001 0.00001 2.83771 X4 -1.05716 0.00006 0.00000 0.00007 0.00007 -1.05709 Y4 -0.33747 -0.00007 0.00000 -0.00016 -0.00015 -0.33763 Z4 -0.95294 -0.00010 0.00000 -0.00014 -0.00013 -0.95307 X5 -0.46033 0.00000 0.00000 0.00011 0.00009 -0.46024 Y5 0.30322 0.00001 0.00000 -0.00004 -0.00004 0.30318 Z5 -2.83771 0.00002 0.00000 -0.00001 -0.00001 -2.83771 X6 -1.26271 -0.00001 0.00000 -0.00003 -0.00003 -1.26275 Y6 -2.39921 0.00001 0.00000 -0.00011 -0.00011 -2.39931 Z6 -1.06344 0.00002 0.00000 0.00032 0.00032 -1.06312 X7 -3.55474 -0.00007 0.00000 -0.00004 -0.00004 -3.55478 Y7 0.84186 0.00003 0.00000 0.00006 0.00007 0.84193 Z7 -0.28212 0.00004 0.00000 0.00015 0.00017 -0.28196 X8 -3.58425 0.00003 0.00000 0.00052 0.00052 -3.58373 Y8 2.90409 0.00000 0.00000 0.00008 0.00008 2.90417 Z8 -0.22130 -0.00002 0.00000 -0.00002 0.00000 -0.22130 X9 3.55474 0.00007 0.00000 0.00004 0.00004 3.55478 Y9 -0.84186 -0.00003 0.00000 -0.00006 -0.00007 -0.84193 Z9 0.28212 -0.00004 0.00000 -0.00015 -0.00017 0.28196 X10 3.58425 -0.00003 0.00000 -0.00052 -0.00052 3.58373 Y10 -2.90409 0.00000 0.00000 -0.00008 -0.00008 -2.90417 Z10 0.22130 0.00002 0.00000 0.00002 0.00000 0.22130 X11 5.66541 -0.00002 0.00000 0.00004 0.00004 5.66545 Y11 0.42543 0.00000 0.00000 -0.00001 -0.00002 0.42542 Z11 -0.25570 0.00000 0.00000 -0.00005 -0.00008 -0.25577 X12 5.72798 0.00001 0.00000 0.00009 0.00009 5.72808 Y12 2.48119 0.00001 0.00000 0.00001 0.00001 2.48120 Z12 -0.22318 0.00000 0.00000 0.00030 0.00027 -0.22290 X13 7.41402 0.00002 0.00000 0.00025 0.00024 7.41426 Y13 -0.53649 0.00000 0.00000 0.00026 0.00026 -0.53623 Z13 -0.74061 0.00000 0.00000 -0.00008 -0.00012 -0.74073 X14 -5.66541 0.00002 0.00000 -0.00004 -0.00004 -5.66545 Y14 -0.42543 0.00000 0.00000 0.00001 0.00002 -0.42542 Z14 0.25570 0.00000 0.00000 0.00005 0.00008 0.25577 X15 -7.41402 -0.00002 0.00000 -0.00025 -0.00024 -7.41426 Y15 0.53649 0.00000 0.00000 -0.00026 -0.00026 0.53623 Z15 0.74061 0.00000 0.00000 0.00008 0.00012 0.74073 X16 -5.72798 -0.00001 0.00000 -0.00009 -0.00009 -5.72808 Y16 -2.48119 -0.00001 0.00000 -0.00001 -0.00001 -2.48120 Z16 0.22318 0.00000 0.00000 -0.00030 -0.00027 0.22290 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-6.686406D-08 Optimization completed. -- Stationary point found. 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HORACE WALPOLE Job cpu time: 0 days 0 hours 4 minutes 54.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 18:19:05 2011.