Entering Link 1 = C:\G03W\l1.exe PID= 2856. 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 04-Nov-2010 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\shl108\Desktop\Computational Lab 3\frequency.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99803 0.22513 -0.13529 H 3.03116 1.31299 -0.11805 H 3.92335 -0.2839 -0.3919 C 1.88109 -0.44548 0.14927 H 1.89669 -1.53676 0.11704 C 0.55944 0.1786 0.50425 H 0.66821 1.26963 0.56269 H 0.24364 -0.1604 1.50165 C -0.55944 -0.1786 -0.50425 H -0.66821 -1.26963 -0.56269 H -0.24364 0.1604 -1.50165 C -1.88109 0.44548 -0.14927 H -1.89669 1.53676 -0.11704 C -2.99803 -0.22513 0.13529 H -3.03116 -1.31299 0.11805 H -3.92335 0.2839 0.3919 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 2.998028 0.225132 -0.135292 2 1 0 3.031158 1.312990 -0.118049 3 1 0 3.923349 -0.283903 -0.391897 4 6 0 1.881093 -0.445482 0.149267 5 1 0 1.896692 -1.536764 0.117044 6 6 0 0.559435 0.178602 0.504254 7 1 0 0.668209 1.269626 0.562688 8 1 0 0.243636 -0.160405 1.501650 9 6 0 -0.559435 -0.178602 -0.504254 10 1 0 -0.668209 -1.269626 -0.562688 11 1 0 -0.243636 0.160405 -1.501650 12 6 0 -1.881093 0.445482 -0.149267 13 1 0 -1.896692 1.536764 -0.117044 14 6 0 -2.998028 -0.225132 0.135292 15 1 0 -3.031158 -1.312990 0.118049 16 1 0 -3.923349 0.283903 0.391897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088499 0.000000 3 H 1.086822 1.849612 0.000000 4 C 1.333507 2.118096 2.118909 0.000000 5 H 2.093058 3.076260 2.436395 1.091869 0.000000 6 C 2.521491 2.789894 3.511825 1.504086 2.209224 7 H 2.646922 2.459433 3.731034 2.140934 3.095738 8 H 3.227211 3.544657 4.140176 2.142772 2.558143 9 C 3.599260 3.907219 4.485428 2.540569 2.874574 10 H 3.982244 4.533534 4.699279 2.772189 2.666855 11 H 3.518453 3.737256 4.335058 2.758097 3.175147 12 C 4.884113 4.988361 5.855118 3.877754 4.274562 13 H 5.067444 4.932928 6.104363 4.274562 4.887856 14 C 6.019023 6.227446 6.941674 4.884113 5.067444 15 H 6.227446 6.610838 7.048704 4.988361 4.932928 16 H 6.941674 7.048704 7.906162 5.855118 6.104363 6 7 8 9 10 6 C 0.000000 7 H 1.097989 0.000000 8 H 1.099752 1.762641 0.000000 9 C 1.548080 2.177806 2.160765 0.000000 10 H 2.177806 3.082254 2.514622 1.097989 0.000000 11 H 2.160765 2.514622 3.059439 1.099752 1.762641 12 C 2.540569 2.772189 2.758097 1.504086 2.140934 13 H 2.874574 2.666855 3.175147 2.209224 3.095738 14 C 3.599260 3.982244 3.518453 2.521491 2.646922 15 H 3.907219 4.533534 3.737256 2.789894 2.459433 16 H 4.485428 4.699279 4.335058 3.511825 3.731034 11 12 13 14 15 11 H 0.000000 12 C 2.142772 0.000000 13 H 2.558143 1.091869 0.000000 14 C 3.227211 1.333507 2.093058 0.000000 15 H 3.544657 2.118096 3.076260 1.088499 0.000000 16 H 4.140176 2.118909 2.436395 1.086822 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 2.998028 0.225132 -0.135292 2 1 0 3.031158 1.312990 -0.118049 3 1 0 3.923349 -0.283903 -0.391897 4 6 0 1.881093 -0.445482 0.149267 5 1 0 1.896692 -1.536764 0.117044 6 6 0 0.559435 0.178602 0.504254 7 1 0 0.668209 1.269626 0.562688 8 1 0 0.243636 -0.160405 1.501650 9 6 0 -0.559435 -0.178602 -0.504254 10 1 0 -0.668209 -1.269626 -0.562688 11 1 0 -0.243636 0.160405 -1.501650 12 6 0 -1.881093 0.445482 -0.149267 13 1 0 -1.896692 1.536764 -0.117044 14 6 0 -2.998028 -0.225132 0.135292 15 1 0 -3.031158 -1.312990 0.118049 16 1 0 -3.923349 0.283903 0.391897 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2718448 1.3349549 1.3145801 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 211.4925406291 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. Keep R1 integrals in memory in canonical form, NReq= 20575244. 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) = -234.611702759 A.U. after 13 cycles Convg = 0.1955D-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. Store integrals in memory, NReq= 19459471. 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. 19 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 159 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 -- -0.40098 -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 0.11370 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 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54848 0.58045 0.60568 0.60755 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67849 0.68782 0.70388 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 0.95921 0.96568 0.99381 1.10447 Alpha virt. eigenvalues -- 1.17512 1.18925 1.30465 1.30982 1.33685 Alpha virt. eigenvalues -- 1.37831 1.47352 1.48763 1.60913 1.62159 Alpha virt. eigenvalues -- 1.67721 1.71125 1.75441 1.85551 1.90206 Alpha virt. eigenvalues -- 1.91170 1.94120 1.98939 1.99925 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13634 2.20155 2.23366 2.25383 Alpha virt. eigenvalues -- 2.34898 2.35732 2.41822 2.46372 2.51931 Alpha virt. eigenvalues -- 2.59889 2.61741 2.78453 2.78815 2.85137 Alpha virt. eigenvalues -- 2.93625 4.10566 4.12837 4.18608 4.32169 Alpha virt. eigenvalues -- 4.39389 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007030 0.368724 0.365380 0.685004 -0.047498 -0.032353 2 H 0.368724 0.574899 -0.043771 -0.035280 0.006122 -0.012411 3 H 0.365380 -0.043771 0.568437 -0.024701 -0.008204 0.004905 4 C 0.685004 -0.035280 -0.024701 4.770321 0.367106 0.388373 5 H -0.047498 0.006122 -0.008204 0.367106 0.610151 -0.056888 6 C -0.032353 -0.012411 0.004905 0.388373 -0.056888 5.054572 7 H -0.006779 0.007092 0.000054 -0.037938 0.005400 0.367794 8 H 0.000825 0.000154 -0.000207 -0.032382 -0.001961 0.363097 9 C -0.001603 0.000191 -0.000102 -0.041042 -0.002103 0.351929 10 H 0.000082 0.000020 0.000005 -0.002062 0.004039 -0.038452 11 H 0.001655 0.000066 -0.000051 0.000499 -0.000168 -0.044003 12 C -0.000045 -0.000008 0.000002 0.003962 0.000030 -0.041042 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001603 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000102 7 8 9 10 11 12 1 C -0.006779 0.000825 -0.001603 0.000082 0.001655 -0.000045 2 H 0.007092 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000102 0.000005 -0.000051 0.000002 4 C -0.037938 -0.032382 -0.041042 -0.002062 0.000499 0.003962 5 H 0.005400 -0.001961 -0.002103 0.004039 -0.000168 0.000030 6 C 0.367794 0.363097 0.351929 -0.038452 -0.044003 -0.041042 7 H 0.597727 -0.035506 -0.038452 0.005353 -0.004592 -0.002062 8 H -0.035506 0.596299 -0.044003 -0.004592 0.006301 0.000499 9 C -0.038452 -0.044003 5.054572 0.367794 0.363097 0.388373 10 H 0.005353 -0.004592 0.367794 0.597727 -0.035506 -0.037938 11 H -0.004592 0.006301 0.363097 -0.035506 0.596299 -0.032382 12 C -0.002062 0.000499 0.388373 -0.037938 -0.032382 4.770321 13 H 0.004039 -0.000168 -0.056888 0.005400 -0.001961 0.367106 14 C 0.000082 0.001655 -0.032353 -0.006779 0.000825 0.685004 15 H 0.000020 0.000066 -0.012411 0.007092 0.000154 -0.035280 16 H 0.000005 -0.000051 0.004905 0.000054 -0.000207 -0.024701 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001603 0.000191 -0.000102 7 H 0.004039 0.000082 0.000020 0.000005 8 H -0.000168 0.001655 0.000066 -0.000051 9 C -0.056888 -0.032353 -0.012411 0.004905 10 H 0.005400 -0.006779 0.007092 0.000054 11 H -0.001961 0.000825 0.000154 -0.000207 12 C 0.367106 0.685004 -0.035280 -0.024701 13 H 0.610151 -0.047498 0.006122 -0.008204 14 C -0.047498 5.007030 0.368724 0.365380 15 H 0.006122 0.368724 0.574899 -0.043771 16 H -0.008204 0.365380 -0.043771 0.568437 Mulliken atomic charges: 1 1 C -0.340422 2 H 0.134203 3 H 0.138254 4 C -0.041839 5 H 0.123968 6 C -0.301902 7 H 0.137764 8 H 0.149974 9 C -0.301902 10 H 0.137764 11 H 0.149974 12 C -0.041839 13 H 0.123968 14 C -0.340422 15 H 0.134203 16 H 0.138254 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067965 2 H 0.000000 3 H 0.000000 4 C 0.082130 5 H 0.000000 6 C -0.014164 7 H 0.000000 8 H 0.000000 9 C -0.014164 10 H 0.000000 11 H 0.000000 12 C 0.082130 13 H 0.000000 14 C -0.067965 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.106860 2 H 0.017941 3 H 0.013859 4 C 0.069933 5 H -0.013623 6 C 0.103726 7 H -0.041199 8 H -0.043778 9 C 0.103726 10 H -0.041199 11 H -0.043778 12 C 0.069933 13 H -0.013623 14 C -0.106860 15 H 0.017941 16 H 0.013859 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075059 2 H 0.000000 3 H 0.000000 4 C 0.056310 5 H 0.000000 6 C 0.018749 7 H 0.000000 8 H 0.000000 9 C 0.018749 10 H 0.000000 11 H 0.000000 12 C 0.056310 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): = 926.1597 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= -0.0871 XZ= -1.1510 YZ= -0.1050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4751 ZZ= -2.3335 XY= -0.0871 XZ= -1.1510 YZ= -0.1050 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= -1038.2310 YYYY= -100.1723 ZZZZ= -84.2103 XXXY= -8.2087 XXXZ= -27.9053 YYYX= -0.5167 YYYZ= -0.9506 ZZZX= 0.2452 ZZZY= -2.0343 XXYY= -187.2549 XXZZ= -215.7615 YYZZ= -33.3406 XXYZ= 1.7250 YYXZ= -0.3379 ZZXY= -0.8844 N-N= 2.114925406291D+02 E-N=-9.649520075065D+02 KE= 2.322235246441D+02 Symmetry AG KE= 1.176808674374D+02 Symmetry AU KE= 1.145426572067D+02 Exact polarizability: 93.115 8.569 58.950 -9.526 -1.169 37.814 Approx polarizability: 117.145 19.622 87.968 -15.918 -4.374 53.976 Full mass-weighted force constant matrix: Low frequencies --- -19.3592 -12.0820 -2.2607 -0.0005 0.0005 0.0006 Low frequencies --- 72.4856 79.9899 119.9206 Diagonal vibrational polarizability: 1.5929845 0.9656755 3.7821750 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 -- 72.4856 79.9899 119.9171 Red. masses -- 2.7162 2.6718 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 0.05 0.01 0.22 -0.04 0.18 -0.01 -0.13 0.02 -0.10 2 1 0.10 0.00 0.45 -0.19 0.18 0.11 -0.23 0.02 -0.27 3 1 0.07 0.02 0.26 0.02 0.33 -0.10 -0.11 0.07 -0.12 4 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 -0.03 -0.04 0.13 5 1 -0.07 0.01 -0.32 0.19 0.01 -0.17 0.06 -0.04 0.28 6 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.05 -0.06 -0.09 0.10 7 1 -0.04 -0.01 -0.10 -0.11 -0.18 0.15 -0.06 -0.10 0.29 8 1 -0.05 -0.03 -0.14 0.05 -0.30 0.03 -0.19 -0.25 0.00 9 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.05 0.06 0.09 -0.10 10 1 -0.04 -0.01 -0.10 -0.11 -0.18 0.15 0.06 0.10 -0.29 11 1 -0.05 -0.03 -0.14 0.05 -0.30 0.03 0.19 0.25 0.00 12 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 0.03 0.04 -0.13 13 1 -0.07 0.01 -0.32 0.19 0.01 -0.17 -0.06 0.04 -0.28 14 6 0.05 0.01 0.22 -0.04 0.18 -0.01 0.13 -0.02 0.10 15 1 0.10 0.00 0.45 -0.19 0.18 0.11 0.23 -0.02 0.27 16 1 0.07 0.02 0.26 0.02 0.33 -0.10 0.11 -0.07 0.12 4 5 6 AU AG AG Frequencies -- 219.6990 348.8492 394.2777 Red. masses -- 1.7689 2.4946 1.9800 Frc consts -- 0.0503 0.1789 0.1813 IR Inten -- 0.1588 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 0.16 0.01 -0.02 0.08 -0.05 -0.04 2 1 -0.17 0.05 -0.27 0.11 0.01 -0.28 0.38 -0.06 0.01 3 1 0.08 0.10 0.27 0.21 -0.01 0.18 -0.08 -0.29 -0.15 4 6 0.04 -0.02 0.10 0.17 -0.01 0.04 -0.03 0.15 0.02 5 1 0.17 -0.03 0.41 0.29 -0.01 0.29 -0.12 0.15 -0.09 6 6 -0.02 -0.04 -0.13 0.07 -0.08 -0.01 -0.06 0.03 0.08 7 1 -0.03 -0.03 -0.21 0.05 -0.09 0.16 -0.23 0.04 0.24 8 1 -0.10 0.05 -0.13 0.11 -0.22 -0.04 -0.09 -0.17 0.00 9 6 -0.02 -0.04 -0.13 -0.07 0.08 0.01 0.06 -0.03 -0.08 10 1 -0.03 -0.03 -0.21 -0.05 0.09 -0.16 0.23 -0.04 -0.24 11 1 -0.10 0.05 -0.13 -0.11 0.22 0.04 0.09 0.17 0.00 12 6 0.04 -0.02 0.10 -0.17 0.01 -0.04 0.03 -0.15 -0.02 13 1 0.17 -0.03 0.41 -0.29 0.01 -0.29 0.12 -0.15 0.09 14 6 -0.01 0.04 0.03 -0.16 -0.01 0.02 -0.08 0.05 0.04 15 1 -0.17 0.05 -0.27 -0.11 -0.01 0.28 -0.38 0.06 -0.01 16 1 0.08 0.10 0.27 -0.21 0.01 -0.18 0.08 0.29 0.15 7 8 9 AU AG AU Frequencies -- 461.6735 625.6842 669.4058 Red. masses -- 1.9585 1.5572 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8946 0.0000 20.0377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 2 1 -0.33 0.03 0.18 -0.06 -0.01 -0.31 -0.14 0.00 -0.28 3 1 0.00 0.26 -0.10 0.05 -0.09 0.49 0.13 0.02 0.47 4 6 0.00 -0.13 -0.01 -0.08 0.04 -0.11 -0.04 -0.01 -0.12 5 1 -0.04 -0.13 -0.10 -0.03 0.03 0.23 0.01 -0.02 0.21 6 6 0.10 0.06 0.00 -0.03 -0.01 -0.04 0.03 0.03 0.05 7 1 0.29 0.05 -0.18 -0.11 -0.01 0.11 0.06 0.02 0.20 8 1 0.06 0.27 0.05 0.09 -0.18 -0.06 0.18 -0.13 0.04 9 6 0.10 0.06 0.00 0.03 0.01 0.04 0.03 0.03 0.05 10 1 0.29 0.05 -0.18 0.11 0.01 -0.11 0.06 0.02 0.20 11 1 0.06 0.27 0.05 -0.09 0.18 0.06 0.18 -0.13 0.04 12 6 0.00 -0.13 -0.01 0.08 -0.04 0.11 -0.04 -0.01 -0.12 13 1 -0.04 -0.13 -0.10 0.03 -0.03 -0.23 0.01 -0.02 0.21 14 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 15 1 -0.33 0.03 0.18 0.06 0.01 0.31 -0.14 0.00 -0.28 16 1 0.00 0.26 -0.10 -0.05 0.09 -0.49 0.13 0.02 0.47 10 11 12 AU AU AG Frequencies -- 787.8497 938.3086 938.5902 Red. masses -- 1.2181 2.0213 1.3479 Frc consts -- 0.4455 1.0485 0.6996 IR Inten -- 4.0248 10.5786 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.11 0.03 -0.02 0.01 0.01 0.11 2 1 0.10 0.01 -0.05 0.32 0.01 0.15 -0.03 0.02 -0.46 3 1 0.00 -0.06 0.10 -0.25 -0.35 0.26 -0.20 -0.08 -0.47 4 6 -0.01 0.01 -0.04 -0.06 0.06 0.04 -0.02 0.01 -0.02 5 1 0.09 0.01 0.00 0.04 0.07 -0.02 0.05 0.01 0.00 6 6 -0.04 -0.05 0.05 0.13 -0.06 -0.04 0.01 -0.03 -0.02 7 1 -0.05 -0.02 -0.46 0.17 -0.07 -0.04 0.05 -0.03 -0.04 8 1 0.16 0.39 0.26 0.15 -0.07 -0.04 0.02 0.00 -0.01 9 6 -0.04 -0.05 0.05 0.13 -0.06 -0.04 -0.01 0.03 0.02 10 1 -0.05 -0.02 -0.46 0.17 -0.07 -0.04 -0.05 0.03 0.04 11 1 0.16 0.39 0.26 0.15 -0.07 -0.04 -0.02 0.00 0.01 12 6 -0.01 0.01 -0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 13 1 0.09 0.01 0.00 0.04 0.07 -0.02 -0.05 -0.01 0.00 14 6 0.02 0.01 0.00 -0.11 0.03 -0.02 -0.01 -0.01 -0.11 15 1 0.10 0.01 -0.05 0.32 0.01 0.15 0.03 -0.02 0.46 16 1 0.00 -0.06 0.10 -0.25 -0.35 0.26 0.20 0.08 0.47 13 14 15 AU AG AG Frequencies -- 940.0697 941.8161 1002.1365 Red. masses -- 1.4131 1.4226 1.8503 Frc consts -- 0.7358 0.7435 1.0948 IR Inten -- 63.0219 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.12 0.06 -0.05 0.02 0.06 0.01 0.00 2 1 0.03 -0.02 0.47 -0.38 -0.03 -0.06 -0.02 0.02 -0.24 3 1 0.22 0.10 0.44 0.21 0.32 -0.16 0.14 0.07 0.15 4 6 0.03 -0.02 0.03 0.02 -0.02 -0.03 0.02 -0.04 -0.06 5 1 -0.02 -0.02 -0.01 -0.23 -0.03 0.07 0.14 -0.04 -0.21 6 6 -0.04 0.02 0.01 0.00 0.10 0.04 -0.15 -0.03 0.08 7 1 -0.06 0.02 0.02 -0.19 0.11 0.19 -0.03 -0.02 -0.22 8 1 -0.06 0.02 0.01 0.04 -0.11 -0.01 -0.38 0.30 0.11 9 6 -0.04 0.02 0.01 0.00 -0.10 -0.04 0.15 0.03 -0.08 10 1 -0.06 0.02 0.02 0.19 -0.11 -0.19 0.03 0.02 0.22 11 1 -0.06 0.02 0.01 -0.04 0.11 0.01 0.38 -0.30 -0.11 12 6 0.03 -0.02 0.03 -0.02 0.02 0.03 -0.02 0.04 0.06 13 1 -0.02 -0.02 -0.01 0.23 0.03 -0.07 -0.14 0.04 0.21 14 6 0.00 -0.01 -0.12 -0.06 0.05 -0.02 -0.06 -0.01 0.00 15 1 0.03 -0.02 0.47 0.38 0.03 0.06 0.02 -0.02 0.24 16 1 0.22 0.10 0.44 -0.21 -0.32 0.16 -0.14 -0.07 -0.15 16 17 18 AG AU AG Frequencies -- 1033.8760 1035.9805 1042.7191 Red. masses -- 2.5033 1.0877 1.3197 Frc consts -- 1.5765 0.6878 0.8454 IR Inten -- 0.0000 19.7607 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 0.01 0.00 0.01 0.00 0.01 2 1 0.02 0.02 -0.27 -0.02 0.02 -0.34 0.10 0.00 0.27 3 1 -0.03 -0.10 0.25 0.03 -0.05 0.24 -0.05 0.00 -0.18 4 6 -0.02 0.01 -0.02 0.02 -0.02 0.05 -0.02 -0.01 -0.09 5 1 -0.04 0.02 -0.22 -0.05 0.00 -0.54 0.20 -0.02 0.55 6 6 0.15 0.05 0.20 -0.01 0.00 0.01 0.00 0.00 0.07 7 1 0.34 0.04 0.11 0.08 -0.01 0.03 0.05 0.01 -0.06 8 1 0.15 0.16 0.24 -0.11 0.05 -0.01 -0.03 0.09 0.09 9 6 -0.15 -0.05 -0.20 -0.01 0.00 0.01 0.00 0.00 -0.07 10 1 -0.34 -0.04 -0.11 0.08 -0.01 0.03 -0.05 -0.01 0.06 11 1 -0.15 -0.16 -0.24 -0.11 0.05 -0.01 0.03 -0.09 -0.09 12 6 0.02 -0.01 0.02 0.02 -0.02 0.05 0.02 0.01 0.09 13 1 0.04 -0.02 0.22 -0.05 0.00 -0.54 -0.20 0.02 -0.55 14 6 0.03 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 15 1 -0.02 -0.02 0.27 -0.02 0.02 -0.34 -0.10 0.00 -0.27 16 1 0.03 0.10 -0.25 0.03 -0.05 0.24 0.05 0.00 0.18 19 20 21 AU AG AU Frequencies -- 1068.0075 1203.2693 1251.0419 Red. masses -- 1.3472 2.0979 1.4167 Frc consts -- 0.9054 1.7896 1.3064 IR Inten -- 9.5722 0.0000 0.5909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 0.05 -0.05 -0.01 -0.04 0.03 0.01 2 1 0.29 0.04 0.01 -0.26 -0.04 0.07 0.14 0.02 -0.02 3 1 -0.13 -0.17 -0.01 0.18 0.21 -0.04 -0.13 -0.14 -0.01 4 6 0.02 -0.07 -0.04 -0.06 0.13 0.02 0.06 -0.08 0.02 5 1 0.40 -0.07 0.08 -0.29 0.12 0.07 0.07 -0.08 -0.07 6 6 -0.06 0.04 0.02 0.02 -0.15 0.01 -0.03 0.07 -0.02 7 1 0.27 0.00 0.13 0.24 -0.15 -0.27 -0.42 0.10 0.04 8 1 -0.30 0.06 -0.04 0.07 0.14 0.12 0.45 -0.11 0.07 9 6 -0.06 0.04 0.02 -0.02 0.15 -0.01 -0.03 0.07 -0.02 10 1 0.27 0.00 0.13 -0.24 0.15 0.27 -0.42 0.10 0.04 11 1 -0.30 0.06 -0.04 -0.07 -0.14 -0.12 0.45 -0.11 0.07 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.02 0.06 -0.08 0.02 13 1 0.40 -0.07 0.08 0.29 -0.12 -0.07 0.07 -0.08 -0.07 14 6 -0.01 0.05 0.01 -0.05 0.05 0.01 -0.04 0.03 0.01 15 1 0.29 0.04 0.01 0.26 0.04 -0.07 0.14 0.02 -0.02 16 1 -0.13 -0.17 -0.01 -0.18 -0.21 0.04 -0.13 -0.14 -0.01 22 23 24 AU AG AG Frequencies -- 1288.9597 1323.1001 1339.1166 Red. masses -- 1.2804 1.1077 1.2604 Frc consts -- 1.2534 1.1425 1.3317 IR Inten -- 6.4724 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.07 0.00 2 1 -0.07 -0.02 0.04 -0.14 -0.03 0.04 0.25 0.06 -0.07 3 1 0.06 0.08 -0.06 -0.04 -0.06 0.00 -0.03 -0.02 0.01 4 6 -0.02 0.03 0.04 0.02 0.01 0.01 0.02 -0.06 0.00 5 1 0.18 0.03 -0.07 0.26 0.02 -0.10 -0.53 -0.08 0.13 6 6 -0.08 0.00 -0.04 -0.03 -0.02 0.03 -0.01 -0.04 0.02 7 1 0.45 -0.06 0.13 -0.35 0.02 -0.15 -0.23 -0.01 -0.14 8 1 0.44 -0.04 0.11 0.45 0.02 0.20 0.18 0.03 0.11 9 6 -0.08 0.00 -0.04 0.03 0.02 -0.03 0.01 0.04 -0.02 10 1 0.45 -0.06 0.13 0.35 -0.02 0.15 0.23 0.01 0.14 11 1 0.44 -0.04 0.11 -0.45 -0.02 -0.20 -0.18 -0.03 -0.11 12 6 -0.02 0.03 0.04 -0.02 -0.01 -0.01 -0.02 0.06 0.00 13 1 0.18 0.03 -0.07 -0.26 -0.02 0.10 0.53 0.08 -0.13 14 6 0.01 -0.03 -0.01 0.02 0.03 0.00 -0.01 -0.07 0.00 15 1 -0.07 -0.02 0.04 0.14 0.03 -0.04 -0.25 -0.06 0.07 16 1 0.06 0.08 -0.06 0.04 0.06 0.00 0.03 0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1343.1866 1384.2650 1473.7169 Red. masses -- 1.2401 1.4036 1.1814 Frc consts -- 1.3182 1.5846 1.5118 IR Inten -- 1.3912 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 2 1 -0.30 -0.07 0.07 0.14 0.01 -0.01 0.39 -0.02 -0.11 3 1 -0.03 -0.06 0.02 0.07 0.11 -0.04 0.22 0.41 -0.05 4 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 5 1 0.55 0.07 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 6 6 0.03 0.02 0.01 -0.12 0.03 -0.02 0.03 0.01 0.01 7 1 -0.21 0.05 -0.02 0.45 -0.03 0.21 -0.09 0.02 -0.19 8 1 -0.07 0.01 -0.03 0.41 0.00 0.14 0.01 -0.17 -0.06 9 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 10 1 -0.21 0.05 -0.02 -0.45 0.03 -0.21 0.09 -0.02 0.19 11 1 -0.07 0.01 -0.03 -0.41 0.00 -0.14 -0.01 0.17 0.06 12 6 0.01 0.06 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.02 13 1 0.55 0.07 -0.15 0.00 0.02 -0.01 -0.17 0.01 0.06 14 6 -0.03 -0.07 0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 15 1 -0.30 -0.07 0.07 -0.14 -0.01 0.01 -0.39 0.02 0.11 16 1 -0.03 -0.06 0.02 -0.07 -0.11 0.04 -0.22 -0.41 0.05 28 29 30 AU AG AU Frequencies -- 1476.2170 1508.6516 1523.3044 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4884 1.5133 IR Inten -- 1.5109 0.0000 5.6246 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 1 -0.41 0.02 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 3 1 -0.23 -0.43 0.05 0.06 0.13 -0.02 0.04 0.08 -0.01 4 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 6 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 7 1 0.08 -0.02 0.10 -0.20 -0.03 0.44 -0.16 -0.03 0.46 8 1 -0.01 0.11 0.04 -0.02 0.46 0.13 0.00 0.47 0.13 9 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 10 1 0.08 -0.02 0.10 0.20 0.03 -0.44 -0.16 -0.03 0.46 11 1 -0.01 0.11 0.04 0.02 -0.46 -0.13 0.00 0.47 0.13 12 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 14 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 -0.41 0.02 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 16 1 -0.23 -0.43 0.05 -0.06 -0.13 0.02 0.04 0.08 -0.01 31 32 33 AG AU AG Frequencies -- 1731.0258 1734.3233 3021.4416 Red. masses -- 4.4569 4.5044 1.0619 Frc consts -- 7.8684 7.9827 5.7118 IR Inten -- 0.0000 18.1453 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 -0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 2 1 -0.31 0.17 0.09 0.30 -0.17 -0.08 0.00 -0.01 0.00 3 1 0.02 -0.32 -0.02 -0.03 0.32 0.02 0.00 0.00 0.00 4 6 -0.26 -0.11 0.07 0.27 0.11 -0.07 0.00 0.00 0.00 5 1 0.25 -0.13 -0.07 -0.26 0.12 0.07 0.00 0.02 0.00 6 6 0.04 0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.05 7 1 -0.11 0.01 0.02 0.13 -0.02 -0.02 0.04 0.32 0.00 8 1 0.10 -0.03 0.00 -0.07 0.03 0.01 -0.18 -0.20 0.57 9 6 -0.04 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.01 0.05 10 1 0.11 -0.01 -0.02 0.13 -0.02 -0.02 -0.04 -0.32 0.00 11 1 -0.10 0.03 0.00 -0.07 0.03 0.01 0.18 0.20 -0.57 12 6 0.26 0.11 -0.07 0.27 0.11 -0.07 0.00 0.00 0.00 13 1 -0.25 0.13 0.07 -0.26 0.12 0.07 0.00 -0.02 0.00 14 6 -0.22 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 15 1 0.31 -0.17 -0.09 0.30 -0.17 -0.08 0.00 0.01 0.00 16 1 -0.02 0.32 0.02 -0.03 0.32 0.02 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.0925 3060.0188 3080.0447 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7451 6.0585 6.1622 IR Inten -- 53.6779 0.0000 35.9124 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 6 6 0.01 -0.02 -0.05 0.01 0.06 -0.02 -0.01 -0.06 0.03 7 1 0.04 0.38 0.01 -0.06 -0.63 -0.03 0.06 0.58 0.03 8 1 -0.17 -0.19 0.54 -0.09 -0.09 0.28 0.10 0.11 -0.34 9 6 0.01 -0.02 -0.05 -0.01 -0.06 0.02 -0.01 -0.06 0.03 10 1 0.04 0.38 0.01 0.06 0.63 0.03 0.06 0.58 0.03 11 1 -0.17 -0.19 0.54 0.09 0.09 -0.28 0.10 0.11 -0.34 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.8981 3136.9516 3155.5768 Red. masses -- 1.0835 1.0835 1.0662 Frc consts -- 6.2776 6.2817 6.2551 IR Inten -- 0.0000 56.0081 14.7487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 2 1 0.00 0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 -0.01 3 1 0.14 -0.08 -0.04 0.14 -0.08 -0.04 -0.34 0.20 0.09 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 5 1 -0.01 0.68 0.02 -0.01 0.67 0.02 0.00 0.16 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 0.01 0.10 0.01 0.00 0.00 0.00 8 1 0.01 0.01 -0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.01 0.10 0.01 0.00 0.00 0.00 11 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 13 1 0.01 -0.68 -0.02 -0.01 0.67 0.02 0.00 0.16 0.00 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 15 1 0.00 -0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 -0.01 16 1 -0.14 0.08 0.04 0.14 -0.08 -0.04 -0.34 0.20 0.09 40 41 42 AG AG AU Frequencies -- 3155.8349 3234.0764 3234.1031 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 -0.03 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 2 1 0.01 0.55 0.01 0.02 0.42 0.01 -0.02 -0.43 -0.01 3 1 0.34 -0.20 -0.09 -0.47 0.26 0.13 0.47 -0.26 -0.13 4 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.03 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 -0.01 -0.55 -0.01 -0.02 -0.42 -0.01 -0.02 -0.43 -0.01 16 1 -0.34 0.20 0.09 0.47 -0.26 -0.13 0.47 -0.26 -0.13 ------------------- - 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 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 110.911901351.911781372.86519 X 0.99999 -0.00037 -0.00536 Y 0.00006 0.99833 -0.05774 Z 0.00537 0.05774 0.99832 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78092 0.06407 0.06309 Rotational constants (GHZ): 16.27184 1.33495 1.31458 Zero-point vibrational energy 374111.5 (Joules/Mol) 89.41479 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.29 115.09 172.53 316.10 501.92 (Kelvin) 567.28 664.24 900.22 963.12 1133.54 1350.02 1350.42 1352.55 1355.06 1441.85 1487.52 1490.54 1500.24 1536.62 1731.23 1799.97 1854.52 1903.64 1926.69 1932.54 1991.65 2120.35 2123.94 2170.61 2191.69 2490.56 2495.30 4347.18 4361.06 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 0.100023D-50 -50.999899 -117.431606 Total V=0 0.347952D+15 14.541519 33.483084 Vib (Bot) 0.210708D-63 -63.676320 -146.620144 Vib (Bot) 1 0.284432D+01 0.453978 1.045323 Vib (Bot) 2 0.257462D+01 0.410714 0.945703 Vib (Bot) 3 0.170419D+01 0.231518 0.533089 Vib (Bot) 4 0.900453D+00 -0.045539 -0.104857 Vib (Bot) 5 0.529275D+00 -0.276318 -0.636247 Vib (Bot) 6 0.453943D+00 -0.342998 -0.789783 Vib (Bot) 7 0.367906D+00 -0.434263 -0.999928 Vib (V=0) 0.732990D+02 1.865098 4.294547 Vib (V=0) 1 0.338793D+01 0.529935 1.220219 Vib (V=0) 2 0.312272D+01 0.494534 1.138706 Vib (V=0) 3 0.227602D+01 0.357177 0.822430 Vib (V=0) 4 0.152996D+01 0.184680 0.425241 Vib (V=0) 5 0.122810D+01 0.089234 0.205470 Vib (V=0) 6 0.117533D+01 0.070158 0.161545 Vib (V=0) 7 0.112077D+01 0.049516 0.114016 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162414D+06 5.210624 11.997904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023384 0.000003532 0.000002646 2 1 0.000010207 0.000011515 0.000002017 3 1 0.000023485 0.000004651 0.000002212 4 6 0.000066812 -0.000034404 -0.000041551 5 1 -0.000027175 -0.000003052 0.000019015 6 6 -0.000056207 0.000068195 0.000104190 7 1 0.000005162 -0.000012980 -0.000022036 8 1 -0.000001838 -0.000005217 -0.000018295 9 6 0.000056207 -0.000068195 -0.000104190 10 1 -0.000005162 0.000012980 0.000022036 11 1 0.000001838 0.000005217 0.000018295 12 6 -0.000066812 0.000034404 0.000041551 13 1 0.000027175 0.000003052 -0.000019015 14 6 0.000023384 -0.000003532 -0.000002646 15 1 -0.000010207 -0.000011515 -0.000002017 16 1 -0.000023485 -0.000004651 -0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104190 RMS 0.000035107 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000023( 1) 0.000004( 17) 0.000003( 33) 2 H 0.000010( 2) 0.000012( 18) 0.000002( 34) 3 H 0.000023( 3) 0.000005( 19) 0.000002( 35) 4 C 0.000067( 4) -0.000034( 20) -0.000042( 36) 5 H -0.000027( 5) -0.000003( 21) 0.000019( 37) 6 C -0.000056( 6) 0.000068( 22) 0.000104( 38) 7 H 0.000005( 7) -0.000013( 23) -0.000022( 39) 8 H -0.000002( 8) -0.000005( 24) -0.000018( 40) 9 C 0.000056( 9) -0.000068( 25) -0.000104( 41) 10 H -0.000005( 10) 0.000013( 26) 0.000022( 42) 11 H 0.000002( 11) 0.000005( 27) 0.000018( 43) 12 C -0.000067( 12) 0.000034( 28) 0.000042( 44) 13 H 0.000027( 13) 0.000003( 29) -0.000019( 45) 14 C 0.000023( 14) -0.000004( 30) -0.000003( 46) 15 H -0.000010( 15) -0.000012( 31) -0.000002( 47) 16 H -0.000023( 16) -0.000005( 32) -0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000104190 RMS 0.000035107 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 --- 0.13024 0.14215 0.15230 0.17126 0.17253 Eigenvalues --- 0.20251 0.21386 0.24103 0.30961 0.43233 Eigenvalues --- 0.50995 0.58329 0.58578 0.69760 0.74481 Eigenvalues --- 0.81602 0.82361 0.84103 0.95210 0.96782 Eigenvalues --- 1.48131 1.48151 Angle between quadratic step and forces= 59.64 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000001 0.000005 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66545 -0.00002 0.00000 0.00000 0.00000 5.66545 Y1 0.42544 0.00000 0.00000 -0.00001 -0.00002 0.42541 Z1 -0.25566 0.00000 0.00000 -0.00008 -0.00011 -0.25577 X2 5.72806 0.00001 0.00000 0.00001 0.00002 5.72808 Y2 2.48119 0.00001 0.00000 0.00002 0.00001 2.48120 Z2 -0.22308 0.00000 0.00000 0.00020 0.00017 -0.22291 X3 7.41405 0.00002 0.00000 0.00021 0.00021 7.41426 Y3 -0.53650 0.00000 0.00000 0.00028 0.00027 -0.53623 Z3 -0.74058 0.00000 0.00000 -0.00011 -0.00015 -0.74073 X4 3.55475 0.00007 0.00000 0.00003 0.00003 3.55478 Y4 -0.84184 -0.00003 0.00000 -0.00008 -0.00009 -0.84193 Z4 0.28207 -0.00004 0.00000 -0.00010 -0.00011 0.28196 X5 3.58423 -0.00003 0.00000 -0.00049 -0.00049 3.58373 Y5 -2.90406 0.00000 0.00000 -0.00010 -0.00010 -2.90417 Z5 0.22118 0.00002 0.00000 0.00014 0.00012 0.22130 X6 1.05718 -0.00006 0.00000 -0.00009 -0.00009 1.05709 Y6 0.33751 0.00007 0.00000 0.00012 0.00012 0.33763 Z6 0.95290 0.00010 0.00000 0.00018 0.00017 0.95307 X7 1.26273 0.00001 0.00000 0.00000 0.00001 1.26275 Y7 2.39925 -0.00001 0.00000 0.00007 0.00007 2.39931 Z7 1.06333 -0.00002 0.00000 -0.00020 -0.00021 1.06312 X8 0.46041 0.00000 0.00000 -0.00018 -0.00017 0.46024 Y8 -0.30312 -0.00001 0.00000 -0.00006 -0.00006 -0.30318 Z8 2.83771 -0.00002 0.00000 0.00001 0.00001 2.83771 X9 -1.05718 0.00006 0.00000 0.00009 0.00009 -1.05709 Y9 -0.33751 -0.00007 0.00000 -0.00012 -0.00012 -0.33763 Z9 -0.95290 -0.00010 0.00000 -0.00018 -0.00017 -0.95307 X10 -1.26273 -0.00001 0.00000 0.00000 -0.00001 -1.26275 Y10 -2.39925 0.00001 0.00000 -0.00007 -0.00007 -2.39931 Z10 -1.06333 0.00002 0.00000 0.00020 0.00021 -1.06312 X11 -0.46041 0.00000 0.00000 0.00018 0.00017 -0.46024 Y11 0.30312 0.00001 0.00000 0.00006 0.00006 0.30318 Z11 -2.83771 0.00002 0.00000 -0.00001 -0.00001 -2.83771 X12 -3.55475 -0.00007 0.00000 -0.00003 -0.00003 -3.55478 Y12 0.84184 0.00003 0.00000 0.00008 0.00009 0.84193 Z12 -0.28207 0.00004 0.00000 0.00010 0.00011 -0.28196 X13 -3.58423 0.00003 0.00000 0.00049 0.00049 -3.58373 Y13 2.90406 0.00000 0.00000 0.00010 0.00010 2.90417 Z13 -0.22118 -0.00002 0.00000 -0.00014 -0.00012 -0.22130 X14 -5.66545 0.00002 0.00000 0.00000 0.00000 -5.66545 Y14 -0.42544 0.00000 0.00000 0.00001 0.00002 -0.42541 Z14 0.25566 0.00000 0.00000 0.00008 0.00011 0.25577 X15 -5.72806 -0.00001 0.00000 -0.00001 -0.00002 -5.72808 Y15 -2.48119 -0.00001 0.00000 -0.00002 -0.00001 -2.48120 Z15 0.22308 0.00000 0.00000 -0.00020 -0.00017 0.22291 X16 -7.41405 -0.00002 0.00000 -0.00021 -0.00021 -7.41426 Y16 0.53650 0.00000 0.00000 -0.00028 -0.00027 0.53623 Z16 0.74058 0.00000 0.00000 0.00011 0.00015 0.74073 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000494 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-6.672831D-08 Optimization completed. -- Stationary point found. 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 4 minutes 39.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 04 17:48:42 2010.