Entering Link 1 = C:\G09W\l1.exe PID= 4936. 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 07-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MB %chk=\\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Bearpark\ANTI_1_631GD _FREQ.chk --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 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=1/3; 99//99; -------------------- Anti 1 6-31G(d) Freq -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.3823 1.24234 -1.35677 H 2.72322 2.03612 -2.01625 H 3.13071 0.80164 -0.70065 C 1.11577 0.82508 -1.35374 H 0.40101 1.29961 -2.02914 C 0.55882 -0.25714 -0.46994 H 1.36637 -0.70168 0.12655 H 0.1423 -1.06537 -1.0885 C -0.55882 0.25714 0.46994 H -1.36637 0.70168 -0.12655 H -0.1423 1.06537 1.0885 C -1.11577 -0.82508 1.35374 H -0.40101 -1.29961 2.02914 C -2.3823 -1.24234 1.35677 H -2.72322 -2.03612 2.01625 H -3.13071 -0.80164 0.70065 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 2.382300 1.242340 -1.356766 2 1 0 2.723221 2.036122 -2.016254 3 1 0 3.130714 0.801640 -0.700650 4 6 0 1.115768 0.825076 -1.353737 5 1 0 0.401013 1.299608 -2.029142 6 6 0 0.558820 -0.257139 -0.469939 7 1 0 1.366365 -0.701678 0.126553 8 1 0 0.142296 -1.065369 -1.088504 9 6 0 -0.558820 0.257139 0.469939 10 1 0 -1.366365 0.701678 -0.126553 11 1 0 -0.142296 1.065369 1.088504 12 6 0 -1.115768 -0.825076 1.353737 13 1 0 -0.401013 -1.299608 2.029142 14 6 0 -2.382300 -1.242340 1.356766 15 1 0 -2.723221 -2.036122 2.016254 16 1 0 -3.130714 -0.801640 0.700650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086849 0.000000 3 H 1.088498 1.849543 0.000000 4 C 1.333500 2.118836 2.118273 0.000000 5 H 2.093052 2.436241 3.076383 1.091892 0.000000 6 C 2.521900 3.512089 2.790856 1.504154 2.208954 7 H 2.647936 3.732054 2.461129 2.141270 3.095815 8 H 3.227244 4.140186 3.544968 2.142844 2.558291 9 C 3.599675 4.485279 3.908890 2.540195 2.872878 10 H 3.982239 4.698556 4.534677 2.771677 2.664768 11 H 3.519126 4.335098 3.739414 2.757718 3.173290 12 C 4.884416 5.855009 4.989922 3.877263 4.273029 13 H 5.066824 6.103537 4.933569 4.273029 4.885575 14 C 6.019826 6.942040 6.229297 4.884416 5.066824 15 H 6.942040 7.906202 7.050037 5.855009 6.103537 16 H 6.229297 7.050037 6.613594 4.989922 4.933569 6 7 8 9 10 6 C 0.000000 7 H 1.097974 0.000000 8 H 1.099705 1.762663 0.000000 9 C 1.548216 2.177976 2.160865 0.000000 10 H 2.177976 3.082415 2.514729 1.097974 0.000000 11 H 2.160865 2.514729 3.059477 1.099705 1.762663 12 C 2.540195 2.771677 2.757718 1.504154 2.141270 13 H 2.872878 2.664768 3.173290 2.208954 3.095815 14 C 3.599675 3.982239 3.519126 2.521900 2.647936 15 H 4.485279 4.698556 4.335098 3.512089 3.732054 16 H 3.908890 4.534677 3.739414 2.790856 2.461129 11 12 13 14 15 11 H 0.000000 12 C 2.142844 0.000000 13 H 2.558291 1.091892 0.000000 14 C 3.227244 1.333500 2.093052 0.000000 15 H 4.140186 2.118836 2.436241 1.086849 0.000000 16 H 3.544968 2.118273 3.076383 1.088498 1.849543 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 2.382300 1.242340 -1.356766 2 1 0 2.723221 2.036122 -2.016254 3 1 0 3.130714 0.801640 -0.700650 4 6 0 1.115768 0.825076 -1.353737 5 1 0 0.401013 1.299608 -2.029142 6 6 0 0.558820 -0.257139 -0.469939 7 1 0 1.366365 -0.701678 0.126553 8 1 0 0.142296 -1.065369 -1.088504 9 6 0 -0.558820 0.257139 0.469939 10 1 0 -1.366365 0.701678 -0.126553 11 1 0 -0.142296 1.065369 1.088504 12 6 0 -1.115768 -0.825076 1.353737 13 1 0 -0.401013 -1.299608 2.029142 14 6 0 -2.382300 -1.242340 1.356766 15 1 0 -2.723221 -2.036122 2.016254 16 1 0 -3.130714 -0.801640 0.700650 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2790186 1.3347741 1.3143956 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 211.4870991398 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) = -234.611704962 A.U. after 13 cycles Convg = 0.2570D-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= 8.04D+01 5.72D+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= 1.62D+01 1.01D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.10D+00 1.88D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.17D-02 1.20D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 5.13D-05 8.26D-04. 18 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 7.99D-08 3.38D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 8.86D-11 1.16D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.28D-13 6.64D-08. Inverted reduced A of dimension 158 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 -- -10.18737 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80864 -0.76792 -0.70914 -0.63053 Alpha occ. eigenvalues -- -0.55584 -0.54726 -0.47484 -0.45809 -0.43919 Alpha occ. eigenvalues -- -0.40103 -0.39954 -0.38019 -0.35057 -0.33831 Alpha occ. eigenvalues -- -0.32902 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10995 0.11367 0.12809 Alpha virt. eigenvalues -- 0.14707 0.15081 0.15795 0.18783 0.18831 Alpha virt. eigenvalues -- 0.19132 0.20593 0.24359 0.29682 0.31250 Alpha virt. eigenvalues -- 0.37525 0.37740 0.48795 0.51645 0.53034 Alpha virt. eigenvalues -- 0.53182 0.54839 0.58045 0.60559 0.60764 Alpha virt. eigenvalues -- 0.65083 0.66978 0.67846 0.68783 0.70374 Alpha virt. eigenvalues -- 0.74658 0.76290 0.79377 0.83502 0.84898 Alpha virt. eigenvalues -- 0.86693 0.87548 0.90047 0.90136 0.93153 Alpha virt. eigenvalues -- 0.93345 0.95922 0.96569 0.99390 1.10448 Alpha virt. eigenvalues -- 1.17515 1.18893 1.30458 1.30950 1.33691 Alpha virt. eigenvalues -- 1.37826 1.47349 1.48776 1.60933 1.62187 Alpha virt. eigenvalues -- 1.67722 1.71126 1.75455 1.85521 1.90218 Alpha virt. eigenvalues -- 1.91174 1.94106 1.98923 1.99910 2.01704 Alpha virt. eigenvalues -- 2.08909 2.13622 2.20164 2.23356 2.25367 Alpha virt. eigenvalues -- 2.34899 2.35730 2.41832 2.46361 2.51927 Alpha virt. eigenvalues -- 2.59863 2.61711 2.78466 2.78808 2.85144 Alpha virt. eigenvalues -- 2.93653 4.10565 4.12830 4.18610 4.32153 Alpha virt. eigenvalues -- 4.39386 4.51486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007079 0.365371 0.368722 0.685002 -0.047495 -0.032351 2 H 0.365371 0.568454 -0.043783 -0.024682 -0.008212 0.004903 3 H 0.368722 -0.043783 0.574892 -0.035266 0.006121 -0.012391 4 C 0.685002 -0.024682 -0.035266 4.770274 0.367096 0.388346 5 H -0.047495 -0.008212 0.006121 0.367096 0.610219 -0.056926 6 C -0.032351 0.004903 -0.012391 0.388346 -0.056926 5.054625 7 H -0.006762 0.000054 0.007073 -0.037903 0.005399 0.367803 8 H 0.000817 -0.000207 0.000154 -0.032385 -0.001953 0.363122 9 C -0.001591 -0.000103 0.000190 -0.041058 -0.002116 0.351922 10 H 0.000083 0.000005 0.000020 -0.002064 0.004050 -0.038435 11 H 0.001649 -0.000051 0.000065 0.000502 -0.000168 -0.043990 12 C -0.000045 0.000002 -0.000007 0.003963 0.000031 -0.041058 13 H 0.000000 0.000000 0.000000 0.000031 0.000006 -0.002116 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001591 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000007 0.000000 0.000190 7 8 9 10 11 12 1 C -0.006762 0.000817 -0.001591 0.000083 0.001649 -0.000045 2 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 3 H 0.007073 0.000154 0.000190 0.000020 0.000065 -0.000007 4 C -0.037903 -0.032385 -0.041058 -0.002064 0.000502 0.003963 5 H 0.005399 -0.001953 -0.002116 0.004050 -0.000168 0.000031 6 C 0.367803 0.363122 0.351922 -0.038435 -0.043990 -0.041058 7 H 0.597625 -0.035503 -0.038435 0.005347 -0.004590 -0.002064 8 H -0.035503 0.596208 -0.043990 -0.004590 0.006297 0.000502 9 C -0.038435 -0.043990 5.054625 0.367803 0.363122 0.388346 10 H 0.005347 -0.004590 0.367803 0.597625 -0.035503 -0.037903 11 H -0.004590 0.006297 0.363122 -0.035503 0.596208 -0.032385 12 C -0.002064 0.000502 0.388346 -0.037903 -0.032385 4.770274 13 H 0.004050 -0.000168 -0.056926 0.005399 -0.001953 0.367096 14 C 0.000083 0.001649 -0.032351 -0.006762 0.000817 0.685002 15 H 0.000005 -0.000051 0.004903 0.000054 -0.000207 -0.024682 16 H 0.000020 0.000065 -0.012391 0.007073 0.000154 -0.035266 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 0.000031 -0.000045 0.000002 -0.000007 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002116 -0.001591 -0.000103 0.000190 7 H 0.004050 0.000083 0.000005 0.000020 8 H -0.000168 0.001649 -0.000051 0.000065 9 C -0.056926 -0.032351 0.004903 -0.012391 10 H 0.005399 -0.006762 0.000054 0.007073 11 H -0.001953 0.000817 -0.000207 0.000154 12 C 0.367096 0.685002 -0.024682 -0.035266 13 H 0.610219 -0.047495 -0.008212 0.006121 14 C -0.047495 5.007079 0.365371 0.368722 15 H -0.008212 0.365371 0.568454 -0.043783 16 H 0.006121 0.368722 -0.043783 0.574892 Mulliken atomic charges: 1 1 C -0.340480 2 H 0.138249 3 H 0.134211 4 C -0.041804 5 H 0.123948 6 C -0.301951 7 H 0.137797 8 H 0.150032 9 C -0.301951 10 H 0.137797 11 H 0.150032 12 C -0.041804 13 H 0.123948 14 C -0.340480 15 H 0.138249 16 H 0.134211 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068021 4 C 0.082143 6 C -0.014123 9 C -0.014123 12 C 0.082143 14 C -0.068021 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106845 2 H 0.013810 3 H 0.017962 4 C 0.070002 5 H -0.013700 6 C 0.103700 7 H -0.041175 8 H -0.043753 9 C 0.103700 10 H -0.041175 11 H -0.043753 12 C 0.070003 13 H -0.013700 14 C -0.106845 15 H 0.013809 16 H 0.017962 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075074 2 H 0.000000 3 H 0.000000 4 C 0.056302 5 H 0.000000 6 C 0.018771 7 H 0.000000 8 H 0.000000 9 C 0.018771 10 H 0.000000 11 H 0.000000 12 C 0.056302 13 H 0.000000 14 C -0.075074 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2579 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= -37.3999 YY= -38.6905 ZZ= -38.6302 XY= 0.1179 XZ= 1.6937 YZ= -1.9300 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8403 YY= -0.4503 ZZ= -0.3900 XY= 0.1179 XZ= 1.6937 YZ= -1.9300 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= -631.1432 YYYY= -258.5350 ZZZZ= -375.7818 XXXY= -135.8616 XXXZ= 195.0376 YYYX= -147.9352 YYYZ= 102.1641 ZZZX= 203.3906 ZZZY= 98.7047 XXYY= -146.9256 XXZZ= -179.0547 YYZZ= -89.0841 XXYZ= 23.7712 YYXZ= 53.5750 ZZXY= -39.3744 N-N= 2.114870991398D+02 E-N=-9.649406841075D+02 KE= 2.322231077937D+02 Symmetry AG KE= 1.176804819333D+02 Symmetry AU KE= 1.145426258605D+02 Exact polarizability: 85.766 17.196 53.239 -7.150 -14.761 50.877 Approx polarizability: 122.325 21.379 71.317 0.461 -14.887 65.450 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 --- -14.0741 -10.7046 0.0009 0.0010 0.0010 17.7763 Low frequencies --- 72.4917 78.1361 120.4905 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 -- 72.4917 78.1361 120.4805 Red. masses -- 2.6915 2.7010 2.4809 Frc consts -- 0.0083 0.0097 0.0212 IR Inten -- 0.0150 0.1213 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.16 0.14 0.08 -0.07 0.15 0.09 -0.02 -0.13 2 1 -0.09 0.19 0.15 0.22 -0.04 0.27 0.04 -0.03 -0.17 3 1 -0.10 0.34 0.30 -0.02 -0.22 0.17 0.17 -0.11 -0.29 4 6 0.02 -0.08 -0.07 0.04 0.06 0.00 0.05 0.10 0.08 5 1 0.05 -0.24 -0.22 0.14 0.20 -0.01 -0.02 0.19 0.22 6 6 0.05 -0.10 -0.07 -0.12 0.02 -0.15 0.10 0.07 0.08 7 1 0.06 -0.07 -0.07 -0.19 -0.10 -0.14 0.10 0.22 0.20 8 1 0.07 -0.11 -0.07 -0.15 0.11 -0.24 0.31 -0.02 0.06 9 6 0.05 -0.10 -0.07 -0.12 0.02 -0.15 -0.10 -0.07 -0.08 10 1 0.06 -0.07 -0.07 -0.19 -0.10 -0.14 -0.10 -0.22 -0.20 11 1 0.07 -0.11 -0.07 -0.15 0.11 -0.24 -0.31 0.02 -0.06 12 6 0.02 -0.08 -0.07 0.04 0.06 0.00 -0.05 -0.10 -0.08 13 1 0.05 -0.24 -0.22 0.14 0.20 -0.01 0.02 -0.19 -0.22 14 6 -0.06 0.16 0.14 0.08 -0.07 0.15 -0.09 0.02 0.13 15 1 -0.09 0.19 0.15 0.22 -0.04 0.27 -0.04 0.03 0.17 16 1 -0.10 0.34 0.30 -0.02 -0.22 0.17 -0.17 0.11 0.29 4 5 6 AU AG AG Frequencies -- 221.1017 349.2012 393.8686 Red. masses -- 1.7684 2.4921 1.9825 Frc consts -- 0.0509 0.1790 0.1812 IR Inten -- 0.1512 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 0.12 0.08 -0.07 0.03 0.08 -0.05 2 1 -0.14 0.22 0.13 0.16 -0.06 -0.22 -0.26 0.20 -0.06 3 1 0.10 -0.13 -0.28 0.08 0.27 0.11 0.25 0.17 -0.25 4 6 -0.02 0.06 0.09 0.12 0.04 -0.11 0.08 -0.09 0.09 5 1 -0.13 0.26 0.34 0.22 -0.11 -0.33 0.00 -0.04 0.21 6 6 0.05 -0.11 -0.07 -0.01 0.07 -0.09 -0.02 -0.10 0.01 7 1 0.05 -0.17 -0.12 -0.01 -0.07 -0.18 -0.13 -0.30 0.01 8 1 0.05 -0.04 -0.16 -0.07 0.16 -0.17 -0.18 0.03 -0.06 9 6 0.05 -0.11 -0.07 0.01 -0.07 0.09 0.02 0.10 -0.01 10 1 0.05 -0.17 -0.12 0.01 0.07 0.18 0.13 0.30 -0.01 11 1 0.05 -0.04 -0.16 0.07 -0.16 0.17 0.18 -0.03 0.06 12 6 -0.02 0.06 0.09 -0.12 -0.04 0.11 -0.08 0.09 -0.09 13 1 -0.13 0.26 0.34 -0.22 0.11 0.33 0.00 0.04 -0.21 14 6 -0.02 0.05 -0.02 -0.12 -0.08 0.07 -0.03 -0.08 0.05 15 1 -0.14 0.22 0.13 -0.16 0.06 0.22 0.26 -0.20 0.06 16 1 0.10 -0.13 -0.28 -0.08 -0.27 -0.11 -0.25 -0.17 0.25 7 8 9 AU AG AU Frequencies -- 461.3130 625.9344 669.3839 Red. masses -- 1.9612 1.5546 1.4811 Frc consts -- 0.2459 0.3589 0.3910 IR Inten -- 2.9073 0.0000 19.9357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.06 -0.03 -0.03 -0.01 0.01 0.02 0.01 2 1 0.17 -0.03 0.22 0.00 -0.34 -0.36 -0.13 0.34 0.33 3 1 -0.22 -0.30 0.09 -0.06 0.23 0.20 0.12 -0.17 -0.24 4 6 -0.09 0.06 -0.08 -0.04 0.04 0.13 0.04 -0.09 -0.08 5 1 -0.11 0.12 0.00 0.01 -0.22 -0.10 -0.01 0.16 0.14 6 6 0.12 0.02 -0.01 -0.03 0.03 0.03 -0.04 0.04 0.03 7 1 0.25 0.25 -0.02 -0.08 -0.13 -0.01 -0.07 0.14 0.14 8 1 0.23 -0.13 0.11 -0.06 0.16 -0.13 -0.05 -0.09 0.20 9 6 0.12 0.02 -0.01 0.03 -0.03 -0.03 -0.04 0.04 0.03 10 1 0.25 0.25 -0.02 0.08 0.13 0.01 -0.07 0.14 0.14 11 1 0.23 -0.13 0.11 0.06 -0.16 0.13 -0.05 -0.09 0.20 12 6 -0.09 0.06 -0.08 0.04 -0.04 -0.13 0.04 -0.09 -0.08 13 1 -0.11 0.12 0.00 -0.01 0.22 0.10 -0.01 0.16 0.14 14 6 -0.06 -0.07 0.06 0.03 0.03 0.01 0.01 0.02 0.01 15 1 0.17 -0.03 0.22 0.00 0.34 0.36 -0.13 0.34 0.33 16 1 -0.22 -0.30 0.09 0.06 -0.23 -0.20 0.12 -0.17 -0.24 10 11 12 AU AU AG Frequencies -- 788.1775 938.2953 938.3980 Red. masses -- 1.2164 1.9596 1.3452 Frc consts -- 0.4452 1.0165 0.6979 IR Inten -- 4.0114 15.4256 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.06 0.03 -0.10 -0.02 0.09 0.07 2 1 -0.03 -0.05 -0.10 0.37 0.20 0.27 0.21 -0.34 -0.33 3 1 0.08 0.08 -0.01 -0.25 0.03 0.27 0.04 -0.35 -0.30 4 6 0.00 0.02 0.03 0.00 0.08 -0.04 0.01 -0.01 -0.03 5 1 0.08 0.03 -0.04 -0.07 0.00 -0.03 -0.04 -0.01 0.02 6 6 -0.06 -0.04 -0.05 -0.06 -0.11 0.08 0.01 -0.03 0.00 7 1 -0.07 0.36 0.27 -0.08 -0.12 0.10 -0.01 -0.05 0.02 8 1 0.39 -0.31 0.01 -0.06 -0.12 0.10 -0.02 -0.02 0.01 9 6 -0.06 -0.04 -0.05 -0.06 -0.11 0.08 -0.01 0.03 0.00 10 1 -0.07 0.36 0.27 -0.08 -0.12 0.10 0.01 0.05 -0.02 11 1 0.39 -0.31 0.01 -0.06 -0.12 0.10 0.02 0.02 -0.01 12 6 0.00 0.02 0.03 0.00 0.08 -0.04 -0.01 0.01 0.03 13 1 0.08 0.03 -0.04 -0.07 0.00 -0.03 0.04 0.01 -0.02 14 6 0.02 0.00 0.00 0.06 0.03 -0.10 0.02 -0.09 -0.07 15 1 -0.03 -0.05 -0.10 0.37 0.20 0.27 -0.21 0.34 0.33 16 1 0.08 0.08 -0.01 -0.25 0.03 0.27 -0.04 0.35 0.30 13 14 15 AU AG AG Frequencies -- 939.9083 942.1798 1002.3468 Red. masses -- 1.4466 1.4305 1.8329 Frc consts -- 0.7529 0.7482 1.0850 IR Inten -- 58.3609 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 -0.06 0.01 0.03 -0.07 0.05 0.02 -0.02 2 1 -0.28 0.30 0.29 0.38 0.07 0.17 0.15 -0.10 -0.12 3 1 -0.02 0.37 0.28 -0.31 -0.11 0.20 -0.01 0.18 0.16 4 6 -0.01 0.00 0.05 0.00 0.04 -0.01 -0.01 0.07 0.00 5 1 0.03 -0.01 0.00 -0.19 -0.14 0.06 0.07 0.25 0.02 6 6 0.02 0.04 -0.03 0.06 -0.08 0.04 -0.13 -0.11 0.01 7 1 0.03 0.06 -0.04 -0.06 -0.28 0.06 -0.04 0.18 0.12 8 1 0.04 0.05 -0.05 -0.05 0.06 -0.08 -0.08 -0.36 0.32 9 6 0.02 0.04 -0.03 -0.06 0.08 -0.04 0.13 0.11 -0.01 10 1 0.03 0.06 -0.04 0.06 0.28 -0.06 0.04 -0.18 -0.12 11 1 0.04 0.05 -0.05 0.05 -0.06 0.08 0.08 0.36 -0.32 12 6 -0.01 0.00 0.05 0.00 -0.04 0.01 0.01 -0.07 0.00 13 1 0.03 -0.01 0.00 0.19 0.14 -0.06 -0.07 -0.25 -0.02 14 6 0.00 -0.11 -0.06 -0.01 -0.03 0.07 -0.05 -0.02 0.02 15 1 -0.28 0.30 0.29 -0.38 -0.07 -0.17 -0.15 0.10 0.12 16 1 -0.02 0.37 0.28 0.31 0.11 -0.20 0.01 -0.18 -0.16 16 17 18 AG AU AG Frequencies -- 1034.2691 1036.2794 1043.2147 Red. masses -- 2.5675 1.0884 1.3050 Frc consts -- 1.6182 0.6886 0.8368 IR Inten -- 0.0000 19.4854 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 2 1 0.09 0.17 0.19 0.00 0.16 0.18 0.05 -0.13 -0.13 3 1 -0.02 -0.21 -0.14 0.01 -0.26 -0.21 -0.09 0.18 0.21 4 6 0.01 -0.01 -0.03 -0.01 0.03 0.05 0.02 -0.07 -0.06 5 1 0.02 -0.15 -0.14 0.06 -0.42 -0.34 -0.16 0.36 0.43 6 6 -0.16 0.13 0.16 0.01 0.01 0.00 0.00 0.06 0.04 7 1 -0.29 -0.04 0.23 -0.06 -0.01 0.07 -0.03 -0.06 -0.01 8 1 -0.23 0.19 0.12 0.05 0.06 -0.10 -0.03 0.12 -0.03 9 6 0.16 -0.13 -0.16 0.01 0.01 0.00 0.00 -0.06 -0.04 10 1 0.29 0.04 -0.23 -0.06 -0.01 0.07 0.03 0.06 0.01 11 1 0.23 -0.19 -0.12 0.05 0.06 -0.10 0.03 -0.12 0.03 12 6 -0.01 0.01 0.03 -0.01 0.03 0.05 -0.02 0.07 0.06 13 1 -0.02 0.15 0.14 0.06 -0.42 -0.34 0.16 -0.36 -0.43 14 6 -0.01 -0.03 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 15 1 -0.09 -0.17 -0.19 0.00 0.16 0.18 -0.05 0.13 0.13 16 1 0.02 0.21 0.14 0.01 -0.26 -0.21 0.09 -0.18 -0.21 19 20 21 AU AG AU Frequencies -- 1068.1018 1203.7062 1250.3158 Red. masses -- 1.3431 2.0981 1.4202 Frc consts -- 0.9028 1.7911 1.3081 IR Inten -- 9.7478 0.0000 0.5972 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.00 0.05 -0.05 0.00 -0.03 0.03 2 1 -0.21 0.03 -0.03 0.27 0.02 0.06 -0.19 0.01 -0.01 3 1 0.24 0.09 -0.14 -0.22 -0.15 0.08 0.12 0.07 -0.05 4 6 -0.03 0.07 -0.03 0.04 -0.10 0.10 -0.01 0.04 -0.09 5 1 0.25 0.11 -0.30 -0.13 -0.23 0.19 0.00 0.12 -0.05 6 6 -0.02 -0.06 0.04 -0.08 0.06 -0.11 0.02 -0.02 0.07 7 1 0.21 0.01 -0.22 0.07 0.38 -0.07 -0.24 -0.25 0.26 8 1 -0.18 -0.11 0.22 0.16 -0.13 -0.02 0.27 0.18 -0.35 9 6 -0.02 -0.06 0.04 0.08 -0.06 0.11 0.02 -0.02 0.07 10 1 0.21 0.01 -0.22 -0.07 -0.38 0.07 -0.24 -0.25 0.26 11 1 -0.18 -0.11 0.22 -0.16 0.13 0.02 0.27 0.18 -0.35 12 6 -0.03 0.07 -0.03 -0.04 0.10 -0.10 -0.01 0.04 -0.09 13 1 0.25 0.11 -0.30 0.13 0.23 -0.19 0.00 0.12 -0.05 14 6 0.03 -0.03 0.03 0.00 -0.05 0.05 0.00 -0.03 0.03 15 1 -0.21 0.03 -0.03 -0.27 -0.02 -0.06 -0.19 0.01 -0.01 16 1 0.24 0.09 -0.14 0.22 0.15 -0.08 0.12 0.07 -0.05 22 23 24 AU AG AG Frequencies -- 1287.3056 1322.2625 1339.2512 Red. masses -- 1.2817 1.1054 1.2620 Frc consts -- 1.2514 1.1387 1.3336 IR Inten -- 6.4493 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.04 0.00 0.01 -0.06 0.02 -0.04 2 1 0.09 0.04 0.06 0.07 0.00 0.01 0.03 0.01 0.00 3 1 -0.06 -0.05 -0.01 0.11 0.06 -0.03 -0.23 -0.13 0.05 4 6 0.01 -0.05 0.01 -0.02 0.00 0.01 0.03 -0.03 0.05 5 1 0.15 0.11 -0.03 -0.18 -0.17 0.06 0.45 0.30 -0.16 6 6 -0.07 0.00 0.07 0.04 0.03 0.02 0.03 0.00 0.03 7 1 0.30 0.10 -0.35 0.27 0.03 -0.29 0.17 -0.02 -0.18 8 1 0.31 0.10 -0.32 -0.37 -0.01 0.34 -0.14 0.03 0.12 9 6 -0.07 0.00 0.07 -0.04 -0.03 -0.02 -0.03 0.00 -0.03 10 1 0.30 0.10 -0.35 -0.27 -0.03 0.29 -0.17 0.02 0.18 11 1 0.31 0.10 -0.32 0.37 0.01 -0.34 0.14 -0.03 -0.12 12 6 0.01 -0.05 0.01 0.02 0.00 -0.01 -0.03 0.03 -0.05 13 1 0.15 0.11 -0.03 0.18 0.17 -0.06 -0.45 -0.30 0.16 14 6 -0.01 0.02 -0.02 -0.04 0.00 -0.01 0.06 -0.02 0.04 15 1 0.09 0.04 0.06 -0.07 0.00 -0.01 -0.03 -0.01 0.00 16 1 -0.06 -0.05 -0.01 -0.11 -0.06 0.03 0.23 0.13 -0.05 25 26 27 AU AG AG Frequencies -- 1343.3793 1381.9695 1473.6981 Red. masses -- 1.2396 1.4085 1.1810 Frc consts -- 1.3180 1.5849 1.5111 IR Inten -- 1.4302 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.03 -0.01 -0.01 0.00 -0.03 0.00 -0.01 2 1 -0.06 0.00 -0.03 -0.12 -0.02 -0.06 0.43 -0.04 0.17 3 1 -0.27 -0.15 0.07 -0.11 -0.06 0.06 0.28 0.26 -0.16 4 6 0.04 -0.02 0.03 0.02 0.01 0.01 -0.06 -0.04 0.02 5 1 0.46 0.32 -0.16 0.02 0.00 0.02 0.12 0.12 -0.06 6 6 0.03 0.00 -0.01 0.07 0.05 -0.10 0.03 0.00 -0.02 7 1 -0.12 -0.08 0.15 -0.32 -0.03 0.38 -0.06 0.11 0.16 8 1 -0.05 -0.01 0.06 -0.31 -0.06 0.30 -0.10 0.12 -0.08 9 6 0.03 0.00 -0.01 -0.07 -0.05 0.10 -0.03 0.00 0.02 10 1 -0.12 -0.08 0.15 0.32 0.03 -0.38 0.06 -0.11 -0.16 11 1 -0.05 -0.01 0.06 0.31 0.06 -0.30 0.10 -0.12 0.08 12 6 0.04 -0.02 0.03 -0.02 -0.01 -0.01 0.06 0.04 -0.02 13 1 0.46 0.32 -0.16 -0.02 0.00 -0.02 -0.12 -0.12 0.06 14 6 -0.07 0.01 -0.03 0.01 0.01 0.00 0.03 0.00 0.01 15 1 -0.06 0.00 -0.03 0.12 0.02 0.06 -0.43 0.04 -0.17 16 1 -0.27 -0.15 0.07 0.11 0.06 -0.06 -0.28 -0.26 0.16 28 29 30 AU AG AU Frequencies -- 1476.2712 1508.5633 1523.5458 Red. masses -- 1.1823 1.1096 1.1067 Frc consts -- 1.5181 1.4877 1.5135 IR Inten -- 1.4996 0.0000 5.5981 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.45 0.04 -0.17 -0.13 0.01 -0.06 -0.08 0.00 -0.04 3 1 -0.28 -0.27 0.17 -0.08 -0.07 0.06 -0.05 -0.04 0.04 4 6 0.06 0.04 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.01 5 1 -0.14 -0.13 0.07 -0.04 -0.01 0.03 -0.01 0.01 0.02 6 6 -0.03 0.00 0.01 0.00 -0.06 0.02 0.01 -0.06 0.01 7 1 0.05 -0.04 -0.12 0.14 0.43 0.17 0.12 0.43 0.20 8 1 0.07 -0.08 0.05 -0.30 0.30 -0.23 -0.32 0.30 -0.22 9 6 -0.03 0.00 0.01 0.00 0.06 -0.02 0.01 -0.06 0.01 10 1 0.05 -0.04 -0.12 -0.14 -0.43 -0.17 0.12 0.43 0.20 11 1 0.07 -0.08 0.05 0.30 -0.30 0.23 -0.32 0.30 -0.22 12 6 0.06 0.04 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.01 13 1 -0.14 -0.13 0.07 0.04 0.01 -0.03 -0.01 0.01 0.02 14 6 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.45 0.04 -0.17 0.13 -0.01 0.06 -0.08 0.00 -0.04 16 1 -0.28 -0.27 0.17 0.08 0.07 -0.06 -0.05 -0.04 0.04 31 32 33 AG AU AG Frequencies -- 1731.2548 1734.5429 3021.6434 Red. masses -- 4.4514 4.4994 1.0618 Frc consts -- 7.8608 7.9758 5.7121 IR Inten -- 0.0000 18.1585 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.09 -0.01 -0.25 -0.09 0.01 0.00 0.00 0.00 2 1 -0.20 0.16 -0.20 0.19 -0.15 0.20 0.00 0.00 0.00 3 1 -0.11 -0.26 0.22 0.11 0.26 -0.22 0.01 0.00 0.01 4 6 -0.26 -0.12 0.03 0.27 0.12 -0.04 0.00 0.00 0.00 5 1 0.10 0.21 -0.17 -0.11 -0.22 0.17 -0.01 0.01 -0.01 6 6 0.03 0.02 -0.01 -0.04 -0.03 0.02 0.00 -0.05 -0.01 7 1 -0.07 -0.07 0.05 0.09 0.08 -0.08 -0.24 0.12 -0.18 8 1 0.06 0.05 -0.07 -0.03 -0.05 0.04 0.25 0.45 0.36 9 6 -0.03 -0.02 0.01 -0.04 -0.03 0.02 0.00 0.05 0.01 10 1 0.07 0.07 -0.05 0.09 0.08 -0.08 0.24 -0.12 0.18 11 1 -0.06 -0.05 0.07 -0.03 -0.05 0.04 -0.25 -0.45 -0.36 12 6 0.26 0.12 -0.03 0.27 0.12 -0.04 0.00 0.00 0.00 13 1 -0.10 -0.21 0.17 -0.11 -0.22 0.17 0.01 -0.01 0.01 14 6 -0.25 -0.09 0.01 -0.25 -0.09 0.01 0.00 0.00 0.00 15 1 0.20 -0.16 0.20 0.19 -0.15 0.20 0.00 0.00 0.00 16 1 0.11 0.26 -0.22 0.11 0.26 -0.22 -0.01 0.00 -0.01 34 35 36 AU AG AU Frequencies -- 3031.2935 3060.4790 3080.6078 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7457 6.0603 6.1645 IR Inten -- 53.5851 0.0000 35.7854 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 0.00 0.00 0.00 -0.01 0.01 3 1 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.01 0.00 0.01 -0.04 0.02 -0.03 -0.08 0.05 -0.07 6 6 0.00 -0.05 -0.01 -0.05 0.00 -0.04 -0.05 0.00 -0.04 7 1 -0.28 0.14 -0.21 0.46 -0.25 0.34 0.43 -0.24 0.32 8 1 0.23 0.43 0.34 0.11 0.23 0.17 0.14 0.27 0.21 9 6 0.00 -0.05 -0.01 0.05 0.00 0.04 -0.05 0.00 -0.04 10 1 -0.28 0.14 -0.21 -0.46 0.25 -0.34 0.43 -0.24 0.32 11 1 0.23 0.43 0.34 -0.11 -0.23 -0.17 0.14 0.27 0.21 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 0.01 0.00 0.01 0.04 -0.02 0.03 -0.08 0.05 -0.07 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 0.00 -0.01 0.01 16 1 0.01 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 37 38 39 AG AU AU Frequencies -- 3135.8123 3136.8523 3155.3973 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2769 6.2810 6.2547 IR Inten -- 0.0000 56.1261 14.7355 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.05 0.01 0.01 2 1 -0.05 -0.12 0.10 0.05 0.12 -0.10 -0.12 -0.30 0.25 3 1 -0.06 0.04 -0.06 0.06 -0.04 0.06 -0.37 0.23 -0.34 4 6 0.04 -0.02 0.04 -0.04 0.02 -0.03 -0.01 0.00 -0.01 5 1 -0.44 0.29 -0.42 0.44 -0.29 0.42 0.11 -0.07 0.10 6 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.03 0.02 -0.03 0.08 -0.04 0.05 0.00 0.00 0.00 8 1 -0.01 -0.03 -0.02 0.02 0.04 0.03 0.01 0.01 0.01 9 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.03 -0.02 0.03 0.08 -0.04 0.05 0.00 0.00 0.00 11 1 0.01 0.03 0.02 0.02 0.04 0.03 0.01 0.01 0.01 12 6 -0.04 0.02 -0.04 -0.04 0.02 -0.03 -0.01 0.00 -0.01 13 1 0.44 -0.29 0.42 0.44 -0.29 0.42 0.11 -0.07 0.10 14 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.05 0.01 0.01 15 1 0.05 0.12 -0.10 0.05 0.12 -0.10 -0.12 -0.30 0.25 16 1 0.06 -0.04 0.06 0.06 -0.04 0.06 -0.37 0.23 -0.34 40 41 42 AG AG AU Frequencies -- 3155.6558 3233.8302 3233.8566 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2574 6.8730 6.8733 IR Inten -- 0.0000 0.0000 45.4524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.01 0.01 -0.05 0.05 -0.01 0.05 -0.05 2 1 0.12 0.30 -0.25 0.18 0.41 -0.34 -0.18 -0.40 0.34 3 1 0.37 -0.23 0.34 -0.30 0.17 -0.25 0.30 -0.17 0.25 4 6 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.11 0.07 -0.10 -0.05 0.03 -0.05 0.05 -0.03 0.05 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 0.00 -0.01 0.01 -0.01 0.01 8 1 -0.01 -0.01 -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 0.00 0.01 0.01 -0.01 0.01 11 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.11 -0.07 0.10 0.05 -0.03 0.05 0.05 -0.03 0.05 14 6 0.05 0.01 0.01 -0.01 0.05 -0.05 -0.01 0.05 -0.05 15 1 -0.12 -0.30 0.25 -0.18 -0.41 0.34 -0.18 -0.40 0.34 16 1 -0.37 0.23 -0.34 0.30 -0.17 0.25 0.30 -0.17 0.25 ------------------- - 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 -- 110.863021352.094821373.05788 X 0.74701 0.66482 0.00093 Y 0.40335 -0.45433 0.79429 Z -0.52848 0.59296 0.60754 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78127 0.06406 0.06308 Rotational constants (GHZ): 16.27902 1.33477 1.31440 Zero-point vibrational energy 374099.6 (Joules/Mol) 89.41196 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.30 112.42 173.34 318.12 502.42 (Kelvin) 566.69 663.73 900.58 963.09 1134.01 1350.00 1350.14 1352.32 1355.58 1442.15 1488.08 1490.97 1500.95 1536.76 1731.86 1798.92 1852.14 1902.44 1926.88 1932.82 1988.34 2120.32 2124.02 2170.48 2192.04 2490.89 2495.62 4347.47 4361.35 4403.34 4432.30 4511.73 4513.23 4539.91 4540.28 4652.75 4652.79 Zero-point correction= 0.142487 (Hartree/Particle) Thermal correction to Energy= 0.149845 Thermal correction to Enthalpy= 0.150789 Thermal correction to Gibbs Free Energy= 0.110861 Sum of electronic and zero-point Energies= -234.469218 Sum of electronic and thermal Energies= -234.461860 Sum of electronic and thermal Enthalpies= -234.460916 Sum of electronic and thermal Free Energies= -234.500844 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.029 25.465 84.035 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.251 19.503 18.082 Vibration 1 0.599 1.967 4.085 Vibration 2 0.599 1.964 3.937 Vibration 3 0.609 1.932 3.093 Vibration 4 0.648 1.809 1.950 Vibration 5 0.726 1.577 1.170 Vibration 6 0.761 1.483 0.985 Vibration 7 0.819 1.336 0.762 Q Log10(Q) Ln(Q) Total Bot 0.101730D-50 -50.992551 -117.414688 Total V=0 0.352202D+15 14.546792 33.495227 Vib (Bot) 0.214321D-63 -63.668936 -146.603143 Vib (Bot) 1 0.284408D+01 0.453941 1.045238 Vib (Bot) 2 0.263646D+01 0.421021 0.969436 Vib (Bot) 3 0.169600D+01 0.229426 0.528272 Vib (Bot) 4 0.894214D+00 -0.048558 -0.111810 Vib (Bot) 5 0.528621D+00 -0.276855 -0.637483 Vib (Bot) 6 0.454549D+00 -0.342419 -0.788449 Vib (Bot) 7 0.368304D+00 -0.433794 -0.998847 Vib (V=0) 0.742006D+02 1.870407 4.306772 Vib (V=0) 1 0.338769D+01 0.529904 1.220149 Vib (V=0) 2 0.318345D+01 0.502898 1.157966 Vib (V=0) 3 0.226817D+01 0.355675 0.818972 Vib (V=0) 4 0.152451D+01 0.183130 0.421672 Vib (V=0) 5 0.122763D+01 0.089066 0.205083 Vib (V=0) 6 0.117573D+01 0.070309 0.161892 Vib (V=0) 7 0.112101D+01 0.049608 0.114226 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162401D+06 5.210588 11.997822 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019785 0.000001454 0.000002387 2 1 0.000014335 -0.000008859 -0.000005724 3 1 0.000006455 -0.000008879 -0.000001906 4 6 0.000020966 0.000029904 0.000006097 5 1 -0.000005759 -0.000015507 -0.000005299 6 6 -0.000002997 -0.000042570 0.000000678 7 1 -0.000002466 0.000007561 0.000000197 8 1 -0.000005868 -0.000002546 0.000007186 9 6 0.000002997 0.000042570 -0.000000678 10 1 0.000002466 -0.000007561 -0.000000197 11 1 0.000005868 0.000002546 -0.000007186 12 6 -0.000020966 -0.000029904 -0.000006097 13 1 0.000005759 0.000015507 0.000005299 14 6 0.000019785 -0.000001454 -0.000002387 15 1 -0.000014335 0.000008859 0.000005724 16 1 -0.000006455 0.000008879 0.000001906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042570 RMS 0.000013678 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 0.00065 0.00134 0.00355 0.01124 Eigenvalues --- 0.01248 0.01447 0.02847 0.02997 0.03437 Eigenvalues --- 0.04584 0.04840 0.06020 0.06189 0.06670 Eigenvalues --- 0.07620 0.08237 0.08781 0.08858 0.11708 Eigenvalues --- 0.13020 0.14218 0.15232 0.17122 0.17255 Eigenvalues --- 0.20254 0.21383 0.24103 0.30958 0.43235 Eigenvalues --- 0.51002 0.58332 0.58586 0.69719 0.74515 Eigenvalues --- 0.81584 0.82326 0.84116 0.95175 0.96729 Eigenvalues --- 1.48149 1.48168 Angle between quadratic step and forces= 64.82 degrees. ClnCor: largest displacement from symmetrization is 1.83D-11 for atom 16. 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 0.000005 -0.000002 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.50189 -0.00002 0.00000 -0.00011 -0.00013 4.50176 Y1 2.34768 0.00000 0.00000 0.00010 0.00015 2.34783 Z1 -2.56392 0.00000 0.00000 0.00013 0.00013 -2.56378 X2 5.14614 0.00001 0.00000 0.00026 0.00022 5.14637 Y2 3.84771 -0.00001 0.00000 -0.00014 -0.00008 3.84763 Z2 -3.81017 -0.00001 0.00000 0.00002 0.00003 -3.81014 X3 5.91619 0.00001 0.00000 -0.00019 -0.00021 5.91599 Y3 1.51488 -0.00001 0.00000 -0.00009 -0.00002 1.51486 Z3 -1.32404 0.00000 0.00000 0.00013 0.00014 -1.32390 X4 2.10850 0.00002 0.00000 -0.00009 -0.00010 2.10840 Y4 1.55917 0.00003 0.00000 0.00009 0.00012 1.55928 Z4 -2.55819 0.00001 0.00000 0.00000 0.00001 -2.55819 X5 0.75780 -0.00001 0.00000 -0.00014 -0.00016 0.75764 Y5 2.45590 -0.00002 0.00000 -0.00028 -0.00027 2.45563 Z5 -3.83452 -0.00001 0.00000 -0.00021 -0.00021 -3.83473 X6 1.05602 0.00000 0.00000 -0.00007 -0.00006 1.05596 Y6 -0.48592 -0.00004 0.00000 -0.00007 -0.00006 -0.48598 Z6 -0.88806 0.00000 0.00000 -0.00005 -0.00005 -0.88811 X7 2.58206 0.00000 0.00000 -0.00002 -0.00001 2.58205 Y7 -1.32598 0.00001 0.00000 -0.00001 0.00002 -1.32596 Z7 0.23915 0.00000 0.00000 -0.00011 -0.00010 0.23905 X8 0.26890 -0.00001 0.00000 -0.00024 -0.00021 0.26869 Y8 -2.01326 0.00000 0.00000 -0.00002 -0.00001 -2.01327 Z8 -2.05697 0.00001 0.00000 0.00002 0.00002 -2.05696 X9 -1.05602 0.00000 0.00000 0.00007 0.00006 -1.05596 Y9 0.48592 0.00004 0.00000 0.00007 0.00006 0.48598 Z9 0.88806 0.00000 0.00000 0.00005 0.00005 0.88811 X10 -2.58206 0.00000 0.00000 0.00002 0.00001 -2.58205 Y10 1.32598 -0.00001 0.00000 0.00001 -0.00002 1.32596 Z10 -0.23915 0.00000 0.00000 0.00011 0.00010 -0.23905 X11 -0.26890 0.00001 0.00000 0.00024 0.00021 -0.26869 Y11 2.01326 0.00000 0.00000 0.00002 0.00001 2.01327 Z11 2.05697 -0.00001 0.00000 -0.00002 -0.00002 2.05696 X12 -2.10850 -0.00002 0.00000 0.00009 0.00010 -2.10840 Y12 -1.55917 -0.00003 0.00000 -0.00009 -0.00012 -1.55928 Z12 2.55819 -0.00001 0.00000 0.00000 -0.00001 2.55819 X13 -0.75780 0.00001 0.00000 0.00014 0.00016 -0.75764 Y13 -2.45590 0.00002 0.00000 0.00028 0.00027 -2.45563 Z13 3.83452 0.00001 0.00000 0.00021 0.00021 3.83473 X14 -4.50189 0.00002 0.00000 0.00011 0.00013 -4.50176 Y14 -2.34768 0.00000 0.00000 -0.00010 -0.00015 -2.34783 Z14 2.56392 0.00000 0.00000 -0.00013 -0.00013 2.56378 X15 -5.14614 -0.00001 0.00000 -0.00026 -0.00022 -5.14637 Y15 -3.84771 0.00001 0.00000 0.00014 0.00008 -3.84763 Z15 3.81017 0.00001 0.00000 -0.00002 -0.00003 3.81014 X16 -5.91619 -0.00001 0.00000 0.00019 0.00021 -5.91599 Y16 -1.51488 0.00001 0.00000 0.00009 0.00002 -1.51486 Z16 1.32404 0.00000 0.00000 -0.00013 -0.00014 1.32390 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.594108D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-268|Freq|RB3LYP|6-31G(d)|C6H10|DF910|07-Mar-2013|0||# fr eq b3lyp/6-31g(d) geom=connectivity||Anti 1 6-31G(d) Freq||0,1|C,2.382 3,1.24234,-1.356766|H,2.723221,2.036122,-2.016254|H,3.130714,0.80164,- 0.70065|C,1.115768,0.825076,-1.353737|H,0.401013,1.299608,-2.029142|C, 0.55882,-0.257139,-0.469939|H,1.366365,-0.701678,0.126553|H,0.142296,- 1.065369,-1.088504|C,-0.55882,0.257139,0.469939|H,-1.366365,0.701678,- 0.126553|H,-0.142296,1.065369,1.088504|C,-1.115768,-0.825076,1.353737| H,-0.401013,-1.299608,2.029142|C,-2.3823,-1.24234,1.356766|H,-2.723221 ,-2.036122,2.016254|H,-3.130714,-0.80164,0.70065||Version=EM64W-G09Rev C.01|State=1-AG|HF=-234.611705|RMSD=2.570e-009|RMSF=1.368e-005|ZeroPoi nt=0.142487|Thermal=0.1498446|Dipole=0.,0.,0.|DipoleDeriv=-0.0746501,- 0.0263884,0.1046714,-0.055901,-0.125294,-0.1537262,0.131174,-0.1746873 ,-0.1205903,0.0114105,-0.0498313,0.0175549,-0.0817715,-0.0050153,0.126 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 14:45:59 2013.