Entering Link 1 = C:\G09W\l1.exe PID= 2796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 04-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\cope_react_anti 2_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; --------------- cope_anti2_freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99942 -0.2031 -0.15034 H -3.03787 -1.28925 -0.21037 H -3.92237 0.3272 -0.36983 C -1.87947 0.44071 0.18051 H -1.89041 1.53161 0.22578 C -0.5602 -0.21204 0.4903 H -0.6728 -1.30408 0.47116 H -0.24367 0.05411 1.50929 C 0.5602 0.21204 -0.4903 H 0.6728 1.30408 -0.47116 H 0.24367 -0.05411 -1.50929 C 1.87947 -0.44071 -0.18051 H 1.89041 -1.53161 -0.22578 C 2.99942 0.2031 0.15034 H 3.03787 1.28925 0.21037 H 3.92237 -0.3272 0.36983 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 -2.999417 -0.203100 -0.150336 2 1 0 -3.037870 -1.289249 -0.210373 3 1 0 -3.922374 0.327201 -0.369832 4 6 0 -1.879468 0.440710 0.180514 5 1 0 -1.890409 1.531607 0.225782 6 6 0 -0.560205 -0.212039 0.490303 7 1 0 -0.672800 -1.304076 0.471163 8 1 0 -0.243667 0.054110 1.509286 9 6 0 0.560205 0.212039 -0.490303 10 1 0 0.672800 1.304076 -0.471163 11 1 0 0.243667 -0.054110 -1.509286 12 6 0 1.879468 -0.440710 -0.180514 13 1 0 1.890409 -1.531607 -0.225782 14 6 0 2.999417 0.203100 0.150336 15 1 0 3.037870 1.289249 0.210373 16 1 0 3.922374 -0.327201 0.369832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088487 0.000000 3 H 1.086853 1.849510 0.000000 4 C 1.333506 2.118359 2.118781 0.000000 5 H 2.092981 3.076382 2.436028 1.091890 0.000000 6 C 2.521954 2.791084 3.512093 1.504163 2.209008 7 H 2.647933 2.461354 3.732033 2.141215 3.095784 8 H 3.227174 3.545336 4.139873 2.142647 2.557760 9 C 3.599837 3.908755 4.485676 2.540529 2.873942 10 H 3.982422 4.534580 4.698955 2.772031 2.665998 11 H 3.519451 3.739148 4.335857 2.758255 3.174781 12 C 4.884760 4.990102 5.855502 3.877736 4.274000 13 H 5.067644 4.934258 6.104455 4.274000 4.886898 14 C 6.020083 6.229449 6.942418 4.884760 5.067644 15 H 6.229449 6.613644 7.050331 4.990102 4.934258 16 H 6.942418 7.050331 7.906670 5.855502 6.104455 6 7 8 9 10 6 C 0.000000 7 H 1.097992 0.000000 8 H 1.099708 1.762532 0.000000 9 C 1.548144 2.177917 2.160904 0.000000 10 H 2.177917 3.082381 2.514857 1.097992 0.000000 11 H 2.160904 2.514857 3.059571 1.099708 1.762532 12 C 2.540529 2.772031 2.758255 1.504163 2.141215 13 H 2.873942 2.665998 3.174781 2.209008 3.095784 14 C 3.599837 3.982422 3.519451 2.521954 2.647933 15 H 3.908755 4.534580 3.739148 2.791084 2.461354 16 H 4.485676 4.698955 4.335857 3.512093 3.732033 11 12 13 14 15 11 H 0.000000 12 C 2.142647 0.000000 13 H 2.557760 1.091890 0.000000 14 C 3.227174 1.333506 2.092981 0.000000 15 H 3.545336 2.118359 3.076382 1.088487 0.000000 16 H 4.139873 2.118781 2.436028 1.086853 1.849510 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 -2.999417 -0.203100 -0.150336 2 1 0 -3.037870 -1.289249 -0.210373 3 1 0 -3.922374 0.327201 -0.369832 4 6 0 -1.879468 0.440710 0.180514 5 1 0 -1.890409 1.531607 0.225782 6 6 0 -0.560205 -0.212039 0.490303 7 1 0 -0.672800 -1.304076 0.471163 8 1 0 -0.243667 0.054110 1.509286 9 6 0 0.560205 0.212039 -0.490303 10 1 0 0.672800 1.304076 -0.471163 11 1 0 0.243667 -0.054110 -1.509286 12 6 0 1.879468 -0.440710 -0.180514 13 1 0 1.890409 -1.531607 -0.225782 14 6 0 2.999417 0.203100 0.150336 15 1 0 3.037870 1.289249 0.210373 16 1 0 3.922374 -0.327201 0.369832 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2791440 1.3345900 1.3142313 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 211.4805009105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710125 A.U. after 13 cycles Convg = 0.2423D-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=19461596. 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= 7.65D+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= 1.23D+01 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.57D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.19D-05 7.76D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.43D-08 2.89D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.83D-11 1.07D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.76D-14 5.37D-08. Inverted reduced A of dimension 160 with in-core refinement. Isotropic polarizability for W= 0.000000 63.30 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 -10.18695 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70915 -0.63055 Alpha occ. eigenvalues -- -0.55580 -0.54728 -0.47483 -0.45808 -0.43919 Alpha occ. eigenvalues -- -0.40100 -0.39956 -0.38023 -0.35058 -0.33826 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02741 0.10995 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14707 0.15081 0.15794 0.18784 0.18833 Alpha virt. eigenvalues -- 0.19128 0.20592 0.24363 0.29686 0.31244 Alpha virt. eigenvalues -- 0.37524 0.37742 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53178 0.54840 0.58044 0.60568 0.60757 Alpha virt. eigenvalues -- 0.65082 0.66980 0.67844 0.68783 0.70384 Alpha virt. eigenvalues -- 0.74655 0.76286 0.79372 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87551 0.90041 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95922 0.96566 0.99386 1.10450 Alpha virt. eigenvalues -- 1.17507 1.18890 1.30473 1.30961 1.33689 Alpha virt. eigenvalues -- 1.37828 1.47368 1.48769 1.60912 1.62169 Alpha virt. eigenvalues -- 1.67723 1.71130 1.75442 1.85539 1.90200 Alpha virt. eigenvalues -- 1.91175 1.94105 1.98921 1.99919 2.01699 Alpha virt. eigenvalues -- 2.08904 2.13617 2.20161 2.23353 2.25375 Alpha virt. eigenvalues -- 2.34899 2.35723 2.41830 2.46366 2.51923 Alpha virt. eigenvalues -- 2.59867 2.61722 2.78458 2.78806 2.85150 Alpha virt. eigenvalues -- 2.93650 4.10560 4.12832 4.18608 4.32159 Alpha virt. eigenvalues -- 4.39389 4.51481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007008 0.368727 0.365367 0.685014 -0.047486 -0.032365 2 H 0.368727 0.574881 -0.043787 -0.035267 0.006121 -0.012385 3 H 0.365367 -0.043787 0.568467 -0.024680 -0.008215 0.004903 4 C 0.685014 -0.035267 -0.024680 4.770364 0.367096 0.388358 5 H -0.047486 0.006121 -0.008215 0.367096 0.610197 -0.056909 6 C -0.032365 -0.012385 0.004903 0.388358 -0.056909 5.054509 7 H -0.006762 0.007071 0.000054 -0.037914 0.005400 0.367793 8 H 0.000821 0.000153 -0.000207 -0.032392 -0.001963 0.363120 9 C -0.001590 0.000190 -0.000103 -0.041038 -0.002109 0.351927 10 H 0.000082 0.000020 0.000005 -0.002060 0.004044 -0.038448 11 H 0.001650 0.000065 -0.000051 0.000497 -0.000168 -0.043977 12 C -0.000045 -0.000008 0.000002 0.003960 0.000030 -0.041038 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002109 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001590 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000190 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006762 0.000821 -0.001590 0.000082 0.001650 -0.000045 2 H 0.007071 0.000153 0.000190 0.000020 0.000065 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 C -0.037914 -0.032392 -0.041038 -0.002060 0.000497 0.003960 5 H 0.005400 -0.001963 -0.002109 0.004044 -0.000168 0.000030 6 C 0.367793 0.363120 0.351927 -0.038448 -0.043977 -0.041038 7 H 0.597695 -0.035519 -0.038448 0.005350 -0.004590 -0.002060 8 H -0.035519 0.596251 -0.043977 -0.004590 0.006297 0.000497 9 C -0.038448 -0.043977 5.054509 0.367793 0.363120 0.388358 10 H 0.005350 -0.004590 0.367793 0.597695 -0.035519 -0.037914 11 H -0.004590 0.006297 0.363120 -0.035519 0.596251 -0.032392 12 C -0.002060 0.000497 0.388358 -0.037914 -0.032392 4.770364 13 H 0.004044 -0.000168 -0.056909 0.005400 -0.001963 0.367096 14 C 0.000082 0.001650 -0.032365 -0.006762 0.000821 0.685014 15 H 0.000020 0.000065 -0.012385 0.007071 0.000153 -0.035267 16 H 0.000005 -0.000051 0.004903 0.000054 -0.000207 -0.024680 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 -0.002109 -0.001590 0.000190 -0.000103 7 H 0.004044 0.000082 0.000020 0.000005 8 H -0.000168 0.001650 0.000065 -0.000051 9 C -0.056909 -0.032365 -0.012385 0.004903 10 H 0.005400 -0.006762 0.007071 0.000054 11 H -0.001963 0.000821 0.000153 -0.000207 12 C 0.367096 0.685014 -0.035267 -0.024680 13 H 0.610197 -0.047486 0.006121 -0.008215 14 C -0.047486 5.007008 0.368727 0.365367 15 H 0.006121 0.368727 0.574881 -0.043787 16 H -0.008215 0.365367 -0.043787 0.568467 Mulliken atomic charges: 1 1 C -0.340419 2 H 0.134218 3 H 0.138244 4 C -0.041918 5 H 0.123957 6 C -0.301876 7 H 0.137779 8 H 0.150014 9 C -0.301876 10 H 0.137779 11 H 0.150014 12 C -0.041918 13 H 0.123957 14 C -0.340419 15 H 0.134218 16 H 0.138244 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067956 4 C 0.082039 6 C -0.014083 9 C -0.014083 12 C 0.082039 14 C -0.067956 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106840 2 H 0.017972 3 H 0.013791 4 C 0.070017 5 H -0.013684 6 C 0.103724 7 H -0.041188 8 H -0.043792 9 C 0.103724 10 H -0.041188 11 H -0.043792 12 C 0.070017 13 H -0.013684 14 C -0.106840 15 H 0.017972 16 H 0.013791 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075078 2 H 0.000000 3 H 0.000000 4 C 0.056334 5 H 0.000000 6 C 0.018744 7 H 0.000000 8 H 0.000000 9 C 0.018744 10 H 0.000000 11 H 0.000000 12 C 0.056334 13 H 0.000000 14 C -0.075078 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.3639 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= -38.3821 YY= -35.8021 ZZ= -40.5334 XY= -0.1568 XZ= 1.1419 YZ= 0.4387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1429 YY= 2.4371 ZZ= -2.2942 XY= -0.1568 XZ= 1.1419 YZ= 0.4387 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= -1038.6731 YYYY= -100.4299 ZZZZ= -83.7693 XXXY= -8.2835 XXXZ= 27.2980 YYYX= 1.2054 YYYZ= 0.9511 ZZZX= -0.3429 ZZZY= 0.9027 XXYY= -187.1097 XXZZ= -215.9377 YYZZ= -33.4036 XXYZ= 0.2118 YYXZ= 0.4464 ZZXY= -0.0961 N-N= 2.114805009105D+02 E-N=-9.649274042305D+02 KE= 2.322230183668D+02 Symmetry AG KE= 1.176805621724D+02 Symmetry AU KE= 1.145424561944D+02 Exact polarizability: 93.199 7.736 58.614 10.104 2.604 38.077 Approx polarizability: 117.319 18.322 87.020 17.270 6.646 54.748 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 --- -9.3626 0.0009 0.0011 0.0012 3.7277 12.9694 Low frequencies --- 74.2265 80.9085 121.3909 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 -- 74.2265 80.9085 121.3867 Red. masses -- 2.7331 2.6620 2.4732 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0195 0.1177 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.22 -0.04 0.18 0.02 0.13 -0.01 -0.10 2 1 -0.11 -0.03 0.44 -0.19 0.19 -0.11 0.23 -0.01 -0.27 3 1 -0.07 -0.03 0.26 0.02 0.32 0.11 0.11 -0.06 -0.13 4 6 0.02 0.00 -0.10 0.05 0.00 0.05 0.03 0.03 0.13 5 1 0.07 0.01 -0.31 0.19 -0.01 0.17 -0.06 0.02 0.29 6 6 0.04 0.02 -0.13 -0.01 -0.18 -0.06 0.06 0.08 0.11 7 1 0.04 0.02 -0.11 -0.11 -0.17 -0.16 0.06 0.08 0.29 8 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 0.19 0.25 0.02 9 6 0.04 0.02 -0.13 -0.01 -0.18 -0.06 -0.06 -0.08 -0.11 10 1 0.04 0.02 -0.11 -0.11 -0.17 -0.16 -0.06 -0.08 -0.29 11 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 -0.19 -0.25 -0.02 12 6 0.02 0.00 -0.10 0.05 0.00 0.05 -0.03 -0.03 -0.13 13 1 0.07 0.01 -0.31 0.19 -0.01 0.17 0.06 -0.02 -0.29 14 6 -0.06 -0.02 0.22 -0.04 0.18 0.02 -0.13 0.01 0.10 15 1 -0.11 -0.03 0.44 -0.19 0.19 -0.11 -0.23 0.01 0.27 16 1 -0.07 -0.03 0.26 0.02 0.32 0.11 -0.11 0.06 0.13 4 5 6 AU AG AG Frequencies -- 220.5234 348.7605 394.2200 Red. masses -- 1.7645 2.4939 1.9815 Frc consts -- 0.0506 0.1787 0.1814 IR Inten -- 0.1561 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.16 0.00 0.02 0.08 -0.05 0.03 2 1 0.17 -0.03 -0.27 0.11 -0.01 0.28 0.38 -0.06 -0.01 3 1 -0.08 -0.12 0.26 0.21 0.00 -0.18 -0.08 -0.30 0.12 4 6 -0.04 0.01 0.10 0.17 -0.01 -0.04 -0.02 0.15 -0.01 5 1 -0.17 0.00 0.41 0.30 0.00 -0.29 -0.12 0.14 0.10 6 6 0.02 0.04 -0.13 0.07 -0.09 0.00 -0.06 0.04 -0.07 7 1 0.03 0.04 -0.20 0.06 -0.08 -0.16 -0.23 0.06 -0.23 8 1 0.10 -0.04 -0.13 0.11 -0.22 0.02 -0.09 -0.17 -0.01 9 6 0.02 0.04 -0.13 -0.07 0.09 0.00 0.06 -0.04 0.07 10 1 0.03 0.04 -0.20 -0.06 0.08 0.16 0.23 -0.06 0.23 11 1 0.10 -0.04 -0.13 -0.11 0.22 -0.02 0.09 0.17 0.01 12 6 -0.04 0.01 0.10 -0.17 0.01 0.04 0.02 -0.15 0.01 13 1 -0.17 0.00 0.41 -0.30 0.00 0.29 0.12 -0.14 -0.10 14 6 0.01 -0.05 0.03 -0.16 0.00 -0.02 -0.08 0.05 -0.03 15 1 0.17 -0.03 -0.27 -0.11 0.01 -0.28 -0.38 0.06 0.01 16 1 -0.08 -0.12 0.26 -0.21 0.00 0.18 0.08 0.30 -0.12 7 8 9 AU AG AU Frequencies -- 461.9354 625.6724 669.5237 Red. masses -- 1.9603 1.5562 1.4852 Frc consts -- 0.2465 0.3589 0.3923 IR Inten -- 2.8966 0.0000 19.9825 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 0.04 -0.18 0.06 0.03 -0.31 0.14 0.02 -0.28 3 1 0.00 0.25 0.11 -0.05 0.05 0.49 -0.13 -0.05 0.47 4 6 0.00 -0.13 0.00 0.08 -0.03 -0.11 0.04 0.02 -0.12 5 1 -0.04 -0.13 0.09 0.03 -0.05 0.23 -0.01 0.00 0.21 6 6 0.10 0.06 0.01 0.03 0.01 -0.04 -0.03 -0.03 0.05 7 1 0.30 0.04 0.19 0.11 0.00 0.11 -0.06 -0.03 0.19 8 1 0.06 0.28 -0.03 -0.09 0.19 -0.05 -0.18 0.13 0.05 9 6 0.10 0.06 0.01 -0.03 -0.01 0.04 -0.03 -0.03 0.05 10 1 0.30 0.04 0.19 -0.11 0.00 -0.11 -0.06 -0.03 0.19 11 1 0.06 0.28 -0.03 0.09 -0.19 0.05 -0.18 0.13 0.05 12 6 0.00 -0.13 0.00 -0.08 0.03 0.11 0.04 0.02 -0.12 13 1 -0.04 -0.13 0.09 -0.03 0.05 -0.23 -0.01 0.00 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 0.04 -0.18 -0.06 -0.03 0.31 0.14 0.02 -0.28 16 1 0.00 0.25 0.11 0.05 -0.05 -0.49 -0.13 -0.05 0.47 10 11 12 AU AU AG Frequencies -- 788.3502 938.1374 938.4312 Red. masses -- 1.2170 1.9957 1.3477 Frc consts -- 0.4456 1.0348 0.6993 IR Inten -- 4.0102 12.4904 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 0.03 -0.01 -0.02 0.11 2 1 0.10 0.01 0.05 0.32 0.02 -0.17 0.02 0.01 -0.46 3 1 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 0.20 0.11 -0.46 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 0.06 0.02 -0.05 -0.01 0.00 6 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 -0.01 0.03 -0.02 7 1 -0.04 -0.06 0.46 0.17 -0.07 0.04 -0.05 0.03 -0.04 8 1 0.16 0.40 -0.24 0.15 -0.07 0.04 -0.02 0.00 -0.01 9 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 0.01 -0.03 0.02 10 1 -0.04 -0.06 0.46 0.17 -0.07 0.04 0.05 -0.03 0.04 11 1 0.16 0.40 -0.24 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 0.06 0.02 0.05 0.01 0.00 14 6 0.02 0.01 0.00 -0.11 0.03 0.03 0.01 0.02 -0.11 15 1 0.10 0.01 0.05 0.32 0.02 -0.17 -0.02 -0.01 0.46 16 1 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 -0.20 -0.11 0.46 13 14 15 AU AG AG Frequencies -- 939.9459 941.3581 1002.1898 Red. masses -- 1.4261 1.4207 1.8538 Frc consts -- 0.7423 0.7418 1.0970 IR Inten -- 61.2163 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.12 0.06 -0.05 -0.02 0.06 0.01 0.00 2 1 -0.02 -0.02 0.47 -0.38 -0.03 0.06 -0.02 0.00 0.24 3 1 -0.23 -0.14 0.42 0.21 0.31 0.18 0.14 0.08 -0.15 4 6 -0.03 0.02 0.03 0.02 -0.02 0.03 0.02 -0.05 0.06 5 1 0.02 0.02 -0.01 -0.23 -0.02 -0.07 0.14 -0.06 0.20 6 6 0.05 -0.02 0.01 0.00 0.10 -0.04 -0.15 -0.02 -0.08 7 1 0.06 -0.02 0.02 -0.19 0.12 -0.18 -0.03 -0.04 0.22 8 1 0.07 -0.02 0.00 0.04 -0.11 0.00 -0.38 0.31 -0.09 9 6 0.05 -0.02 0.01 0.00 -0.10 0.04 0.15 0.02 0.08 10 1 0.06 -0.02 0.02 0.19 -0.12 0.18 0.03 0.04 -0.22 11 1 0.07 -0.02 0.00 -0.04 0.11 0.00 0.38 -0.31 0.09 12 6 -0.03 0.02 0.03 -0.02 0.02 -0.03 -0.02 0.05 -0.06 13 1 0.02 0.02 -0.01 0.23 0.02 0.07 -0.14 0.06 -0.20 14 6 -0.01 0.02 -0.12 -0.06 0.05 0.02 -0.06 -0.01 0.00 15 1 -0.02 -0.02 0.47 0.38 0.03 -0.06 0.02 0.00 -0.24 16 1 -0.23 -0.14 0.42 -0.21 -0.31 -0.18 -0.14 -0.08 0.15 16 17 18 AG AU AG Frequencies -- 1033.6976 1035.9487 1042.6645 Red. masses -- 2.5195 1.0877 1.3137 Frc consts -- 1.5862 0.6878 0.8414 IR Inten -- 0.0000 19.6776 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 -0.01 -0.01 -0.01 0.01 2 1 -0.02 0.00 -0.26 0.02 0.01 -0.34 -0.10 -0.02 0.27 3 1 0.03 0.09 0.25 -0.03 0.03 0.24 0.05 0.02 -0.18 4 6 0.02 -0.01 -0.02 -0.02 0.01 0.05 0.02 0.01 -0.09 5 1 0.03 0.00 -0.22 0.05 0.04 -0.54 -0.20 -0.02 0.55 6 6 -0.15 -0.07 0.20 0.01 0.00 0.01 0.00 -0.01 0.07 7 1 -0.35 -0.04 0.11 -0.08 0.01 0.03 -0.05 0.00 -0.06 8 1 -0.15 -0.17 0.23 0.11 -0.05 -0.01 0.03 -0.09 0.08 9 6 0.15 0.07 -0.20 0.01 0.00 0.01 0.00 0.01 -0.07 10 1 0.35 0.04 -0.11 -0.08 0.01 0.03 0.05 0.00 0.06 11 1 0.15 0.17 -0.23 0.11 -0.05 -0.01 -0.03 0.09 -0.08 12 6 -0.02 0.01 0.02 -0.02 0.01 0.05 -0.02 -0.01 0.09 13 1 -0.03 0.00 0.22 0.05 0.04 -0.54 0.20 0.02 -0.55 14 6 -0.03 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 15 1 0.02 0.00 0.26 0.02 0.01 -0.34 0.10 0.02 -0.27 16 1 -0.03 -0.09 -0.25 -0.03 0.03 0.24 -0.05 -0.02 0.18 19 20 21 AU AG AU Frequencies -- 1068.1455 1203.2530 1250.6192 Red. masses -- 1.3467 2.0976 1.4155 Frc consts -- 0.9053 1.7893 1.3044 IR Inten -- 9.6102 0.0000 0.5991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.05 -0.06 0.01 -0.04 0.03 -0.01 2 1 0.29 0.04 -0.01 -0.26 -0.03 -0.07 0.14 0.02 0.02 3 1 -0.13 -0.17 0.00 0.18 0.21 0.06 -0.13 -0.14 0.00 4 6 0.02 -0.07 0.04 -0.06 0.13 -0.01 0.06 -0.08 -0.02 5 1 0.40 -0.07 -0.09 -0.29 0.13 -0.06 0.07 -0.08 0.06 6 6 -0.06 0.04 -0.02 0.02 -0.15 -0.02 -0.03 0.07 0.03 7 1 0.27 0.01 -0.13 0.24 -0.17 0.25 -0.42 0.11 -0.03 8 1 -0.30 0.06 0.05 0.07 0.15 -0.11 0.45 -0.11 -0.08 9 6 -0.06 0.04 -0.02 -0.02 0.15 0.02 -0.03 0.07 0.03 10 1 0.27 0.01 -0.13 -0.24 0.17 -0.25 -0.42 0.11 -0.03 11 1 -0.30 0.06 0.05 -0.07 -0.15 0.11 0.45 -0.11 -0.08 12 6 0.02 -0.07 0.04 0.06 -0.13 0.01 0.06 -0.08 -0.02 13 1 0.40 -0.07 -0.09 0.29 -0.13 0.06 0.07 -0.08 0.06 14 6 -0.01 0.05 0.00 -0.05 0.06 -0.01 -0.04 0.03 -0.01 15 1 0.29 0.04 -0.01 0.26 0.03 0.07 0.14 0.02 0.02 16 1 -0.13 -0.17 0.00 -0.18 -0.21 -0.06 -0.13 -0.14 0.00 22 23 24 AU AG AG Frequencies -- 1289.2025 1323.3133 1338.7639 Red. masses -- 1.2802 1.1077 1.2604 Frc consts -- 1.2536 1.1429 1.3309 IR Inten -- 6.4587 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.02 -0.03 -0.01 0.01 0.07 0.01 2 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 0.25 0.06 0.07 3 1 0.06 0.07 0.07 -0.04 -0.06 -0.01 -0.03 -0.02 -0.01 4 6 -0.02 0.03 -0.03 0.02 0.01 -0.01 0.02 -0.06 0.00 5 1 0.18 0.03 0.07 0.26 0.01 0.10 -0.53 -0.07 -0.13 6 6 -0.08 -0.01 0.04 -0.03 -0.02 -0.03 -0.01 -0.04 -0.02 7 1 0.45 -0.05 -0.14 -0.35 0.01 0.15 -0.23 -0.02 0.14 8 1 0.44 -0.03 -0.11 0.45 0.03 -0.20 0.18 0.04 -0.10 9 6 -0.08 -0.01 0.04 0.03 0.02 0.03 0.01 0.04 0.02 10 1 0.45 -0.05 -0.14 0.35 -0.01 -0.15 0.23 0.02 -0.14 11 1 0.44 -0.03 -0.11 -0.45 -0.03 0.20 -0.18 -0.04 0.10 12 6 -0.02 0.03 -0.03 -0.02 -0.01 0.01 -0.02 0.06 0.00 13 1 0.18 0.03 0.07 -0.26 -0.01 -0.10 0.53 0.07 0.13 14 6 0.01 -0.03 0.00 0.02 0.03 0.01 -0.01 -0.07 -0.01 15 1 -0.07 -0.02 -0.04 0.14 0.03 0.04 -0.25 -0.06 -0.07 16 1 0.06 0.07 0.07 0.04 0.06 0.01 0.03 0.02 0.01 25 26 27 AU AG AG Frequencies -- 1342.7408 1384.5581 1473.8353 Red. masses -- 1.2410 1.4048 1.1815 Frc consts -- 1.3183 1.5867 1.5121 IR Inten -- 1.3981 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 0.01 -0.01 -0.02 -0.01 2 1 -0.30 -0.06 -0.08 0.14 0.01 0.01 0.39 -0.03 0.11 3 1 -0.03 -0.06 -0.02 0.07 0.11 0.05 0.22 0.40 0.08 4 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 -0.07 -0.01 -0.02 5 1 0.55 0.06 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 0.03 0.45 -0.02 -0.22 -0.09 0.01 0.19 8 1 -0.07 0.00 0.03 0.41 0.00 -0.14 0.01 -0.17 0.05 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 0.03 -0.45 0.02 0.22 0.09 -0.01 -0.19 11 1 -0.07 0.00 0.03 -0.41 0.00 0.14 -0.01 0.17 -0.05 12 6 0.01 0.06 0.01 0.01 0.02 0.02 0.07 0.01 0.02 13 1 0.55 0.06 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 -0.01 0.01 0.02 0.01 15 1 -0.30 -0.06 -0.08 -0.14 -0.01 -0.01 -0.39 0.03 -0.11 16 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.05 -0.22 -0.40 -0.08 28 29 30 AU AG AU Frequencies -- 1476.2540 1509.3131 1523.7566 Red. masses -- 1.1825 1.1104 1.1070 Frc consts -- 1.5183 1.4903 1.5143 IR Inten -- 1.4985 0.0000 5.6162 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.01 0.01 0.00 0.01 0.01 0.00 2 1 -0.41 0.03 -0.11 -0.12 0.01 -0.02 -0.08 0.01 -0.01 3 1 -0.23 -0.42 -0.08 -0.07 -0.12 -0.03 -0.04 -0.08 -0.02 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 -0.11 0.20 0.00 0.44 0.16 0.00 0.46 8 1 -0.01 0.11 -0.04 0.02 -0.47 0.09 0.00 -0.48 0.10 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 -0.11 -0.20 0.00 -0.44 0.16 0.00 0.46 11 1 -0.01 0.11 -0.04 -0.02 0.47 -0.09 0.00 -0.48 0.10 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 0.02 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 15 1 -0.41 0.03 -0.11 0.12 -0.01 0.02 -0.08 0.01 -0.01 16 1 -0.23 -0.42 -0.08 0.07 0.12 0.03 -0.04 -0.08 -0.02 31 32 33 AG AU AG Frequencies -- 1731.1859 1734.4303 3021.8734 Red. masses -- 4.4543 4.5041 1.0618 Frc consts -- 7.8653 7.9830 5.7128 IR Inten -- 0.0000 18.1634 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 2 1 -0.31 0.18 -0.07 0.30 -0.17 0.07 0.00 0.01 0.00 3 1 0.02 -0.32 0.00 -0.02 0.32 0.01 0.00 0.00 0.00 4 6 -0.26 -0.10 -0.08 0.27 0.10 0.08 0.00 0.00 0.00 5 1 0.25 -0.13 0.06 -0.26 0.13 -0.06 0.00 -0.02 0.00 6 6 0.04 0.01 0.01 -0.05 0.00 -0.01 -0.01 0.01 -0.05 7 1 -0.11 0.02 -0.02 0.13 -0.02 0.01 -0.04 -0.32 -0.02 8 1 0.10 -0.03 -0.01 -0.07 0.03 -0.01 0.18 0.16 0.58 9 6 -0.04 -0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.01 0.05 10 1 0.11 -0.02 0.02 0.13 -0.02 0.01 0.04 0.32 0.02 11 1 -0.10 0.03 0.01 -0.07 0.03 -0.01 -0.18 -0.16 -0.58 12 6 0.26 0.10 0.08 0.27 0.10 0.08 0.00 0.00 0.00 13 1 -0.25 0.13 -0.06 -0.26 0.13 -0.06 0.00 0.02 0.00 14 6 -0.23 -0.12 -0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 15 1 0.31 -0.18 0.07 0.30 -0.17 0.07 0.00 -0.01 0.00 16 1 -0.02 0.32 0.00 -0.02 0.32 0.01 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.4639 3060.0628 3080.0286 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7460 6.0598 6.1628 IR Inten -- 53.5675 0.0000 35.7806 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 -0.01 6 6 -0.01 0.02 -0.04 0.01 0.06 0.02 -0.01 -0.06 -0.03 7 1 -0.04 -0.38 -0.02 -0.06 -0.63 -0.01 0.06 0.58 0.01 8 1 0.17 0.15 0.55 -0.09 -0.07 -0.29 0.11 0.08 0.35 9 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 10 1 -0.04 -0.38 -0.02 0.06 0.63 0.01 0.06 0.58 0.01 11 1 0.17 0.15 0.55 0.09 0.07 0.29 0.11 0.08 0.35 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 -0.01 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 -- 3135.5887 3136.6820 3155.5720 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2767 6.2809 6.2547 IR Inten -- 0.0000 56.1398 14.8187 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 0.04 0.03 0.01 2 1 0.00 0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 -0.03 3 1 0.14 -0.08 0.03 0.14 -0.08 0.03 -0.34 0.21 -0.08 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 0.03 -0.01 0.67 0.03 0.00 0.16 0.01 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 0.00 0.00 0.01 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 0.00 0.00 0.01 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 -0.03 -0.01 0.67 0.03 0.00 0.16 0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 0.01 15 1 0.00 -0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 -0.03 16 1 -0.14 0.08 -0.03 0.14 -0.08 0.03 -0.34 0.21 -0.08 40 41 42 AG AG AU Frequencies -- 3155.8286 3233.8663 3233.8942 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2573 6.8734 6.8737 IR Inten -- 0.0000 0.0000 45.4590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 2 1 0.01 0.55 0.03 0.02 0.43 0.02 -0.02 -0.43 -0.02 3 1 0.34 -0.21 0.08 -0.47 0.27 -0.11 0.47 -0.27 0.11 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 -0.01 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 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 15 1 -0.01 -0.55 -0.03 -0.02 -0.43 -0.02 -0.02 -0.43 -0.02 16 1 -0.34 0.21 -0.08 0.47 -0.27 0.11 0.47 -0.27 0.11 ------------------- - 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 -- 110.862171352.281341373.22952 X 0.99998 0.00350 0.00545 Y -0.00344 0.99993 -0.01131 Z -0.00549 0.01129 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78127 0.06405 0.06307 Rotational constants (GHZ): 16.27914 1.33459 1.31423 Zero-point vibrational energy 374144.7 (Joules/Mol) 89.42273 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.80 116.41 174.65 317.28 501.79 (Kelvin) 567.19 664.62 900.20 963.29 1134.26 1349.77 1350.19 1352.37 1354.40 1441.93 1487.26 1490.50 1500.16 1536.82 1731.21 1799.36 1854.87 1903.95 1926.18 1931.90 1992.07 2120.52 2124.00 2171.56 2192.34 2490.79 2495.46 4347.80 4361.60 4402.74 4431.47 4511.41 4512.98 4540.16 4540.53 4652.81 4652.85 Zero-point correction= 0.142504 (Hartree/Particle) Thermal correction to Energy= 0.149852 Thermal correction to Enthalpy= 0.150796 Thermal correction to Gibbs Free Energy= 0.110928 Sum of electronic and zero-point Energies= -234.469206 Sum of electronic and thermal Energies= -234.461858 Sum of electronic and thermal Enthalpies= -234.460914 Sum of electronic and thermal Free Energies= -234.500782 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.033 25.462 83.910 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.256 19.500 17.957 Vibration 1 0.599 1.966 4.038 Vibration 2 0.600 1.962 3.869 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.578 1.172 Vibration 6 0.761 1.483 0.984 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.948035D-51 -51.023176 -117.485204 Total V=0 0.334245D+15 14.524065 33.442896 Vib (Bot) 0.199703D-63 -63.699616 -146.673787 Vib (Bot) 1 0.277692D+01 0.443564 1.021343 Vib (Bot) 2 0.254503D+01 0.405693 0.934142 Vib (Bot) 3 0.168298D+01 0.226079 0.520567 Vib (Bot) 4 0.896777D+00 -0.047316 -0.108948 Vib (Bot) 5 0.529440D+00 -0.276183 -0.635935 Vib (Bot) 6 0.454029D+00 -0.342917 -0.789595 Vib (Bot) 7 0.367618D+00 -0.434604 -1.000712 Vib (V=0) 0.704084D+02 1.847625 4.254313 Vib (V=0) 1 0.332158D+01 0.521344 1.200440 Vib (V=0) 2 0.309368D+01 0.490475 1.129361 Vib (V=0) 3 0.225568D+01 0.353278 0.813453 Vib (V=0) 4 0.152675D+01 0.183767 0.423139 Vib (V=0) 5 0.122822D+01 0.089277 0.205567 Vib (V=0) 6 0.117538D+01 0.070179 0.161594 Vib (V=0) 7 0.112060D+01 0.049450 0.113863 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162421D+06 5.210643 11.997949 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001005 0.000008667 -0.000021343 2 1 0.000025140 -0.000021763 0.000017555 3 1 -0.000009016 -0.000013216 0.000004169 4 6 -0.000040890 0.000049875 0.000010129 5 1 0.000014438 -0.000006028 0.000004803 6 6 0.000027901 -0.000061964 0.000016659 7 1 -0.000028550 0.000021073 -0.000035621 8 1 0.000026900 0.000009851 -0.000011201 9 6 -0.000027901 0.000061964 -0.000016659 10 1 0.000028550 -0.000021073 0.000035621 11 1 -0.000026900 -0.000009851 0.000011201 12 6 0.000040890 -0.000049875 -0.000010129 13 1 -0.000014438 0.000006028 -0.000004803 14 6 -0.000001005 -0.000008667 0.000021343 15 1 -0.000025140 0.000021763 -0.000017555 16 1 0.000009016 0.000013216 -0.000004169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061964 RMS 0.000025099 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 --- 0.00054 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01250 0.01450 0.02853 0.02993 0.03447 Eigenvalues --- 0.04584 0.04838 0.06021 0.06189 0.06674 Eigenvalues --- 0.07622 0.08231 0.08785 0.08859 0.11709 Eigenvalues --- 0.13025 0.14217 0.15230 0.17128 0.17255 Eigenvalues --- 0.20253 0.21388 0.24099 0.30964 0.43243 Eigenvalues --- 0.50997 0.58339 0.58607 0.69760 0.74496 Eigenvalues --- 0.81629 0.82362 0.84115 0.95196 0.96780 Eigenvalues --- 1.48148 1.48168 Angle between quadratic step and forces= 62.32 degrees. ClnCor: largest displacement from symmetrization is 5.76D-12 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 -0.000014 -0.000001 -0.000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66808 0.00000 0.00000 0.00053 0.00052 -5.66755 Y1 -0.38380 0.00001 0.00000 0.00004 0.00020 -0.38360 Z1 -0.28409 -0.00002 0.00000 0.00007 0.00006 -0.28403 X2 -5.74074 0.00003 0.00000 0.00201 0.00194 -5.73880 Y2 -2.43633 -0.00002 0.00000 -0.00014 0.00003 -2.43630 Z2 -0.39755 0.00002 0.00000 0.00131 0.00130 -0.39625 X3 -7.41221 -0.00001 0.00000 -0.00016 -0.00014 -7.41235 Y3 0.61832 -0.00001 0.00000 -0.00134 -0.00113 0.61719 Z3 -0.69888 0.00000 0.00000 -0.00033 -0.00034 -0.69922 X4 -3.55168 -0.00004 0.00000 0.00009 0.00012 -3.55156 Y4 0.83282 0.00005 0.00000 0.00088 0.00098 0.83380 Z4 0.34112 0.00001 0.00000 -0.00003 -0.00004 0.34108 X5 -3.57236 0.00001 0.00000 0.00039 0.00047 -3.57188 Y5 2.89432 -0.00001 0.00000 0.00087 0.00097 2.89528 Z5 0.42667 0.00000 0.00000 -0.00052 -0.00052 0.42614 X6 -1.05863 0.00003 0.00000 -0.00012 -0.00014 -1.05877 Y6 -0.40070 -0.00006 0.00000 0.00001 0.00004 -0.40065 Z6 0.92654 0.00002 0.00000 -0.00020 -0.00020 0.92633 X7 -1.27141 -0.00003 0.00000 -0.00141 -0.00148 -1.27289 Y7 -2.46435 0.00002 0.00000 0.00024 0.00028 -2.46407 Z7 0.89037 -0.00004 0.00000 -0.00166 -0.00167 0.88870 X8 -0.46046 0.00003 0.00000 0.00039 0.00038 -0.46008 Y8 0.10225 0.00001 0.00000 -0.00107 -0.00105 0.10120 Z8 2.85214 -0.00001 0.00000 -0.00009 -0.00009 2.85205 X9 1.05863 -0.00003 0.00000 0.00012 0.00014 1.05877 Y9 0.40070 0.00006 0.00000 -0.00001 -0.00004 0.40065 Z9 -0.92654 -0.00002 0.00000 0.00020 0.00020 -0.92633 X10 1.27141 0.00003 0.00000 0.00141 0.00148 1.27289 Y10 2.46435 -0.00002 0.00000 -0.00024 -0.00028 2.46407 Z10 -0.89037 0.00004 0.00000 0.00166 0.00167 -0.88870 X11 0.46046 -0.00003 0.00000 -0.00039 -0.00038 0.46008 Y11 -0.10225 -0.00001 0.00000 0.00107 0.00105 -0.10120 Z11 -2.85214 0.00001 0.00000 0.00009 0.00009 -2.85205 X12 3.55168 0.00004 0.00000 -0.00009 -0.00012 3.55156 Y12 -0.83282 -0.00005 0.00000 -0.00088 -0.00098 -0.83380 Z12 -0.34112 -0.00001 0.00000 0.00003 0.00004 -0.34108 X13 3.57236 -0.00001 0.00000 -0.00039 -0.00047 3.57188 Y13 -2.89432 0.00001 0.00000 -0.00087 -0.00097 -2.89528 Z13 -0.42667 0.00000 0.00000 0.00052 0.00052 -0.42614 X14 5.66808 0.00000 0.00000 -0.00053 -0.00052 5.66755 Y14 0.38380 -0.00001 0.00000 -0.00004 -0.00020 0.38360 Z14 0.28409 0.00002 0.00000 -0.00007 -0.00006 0.28403 X15 5.74074 -0.00003 0.00000 -0.00201 -0.00194 5.73880 Y15 2.43633 0.00002 0.00000 0.00014 -0.00003 2.43630 Z15 0.39755 -0.00002 0.00000 -0.00131 -0.00130 0.39625 X16 7.41221 0.00001 0.00000 0.00016 0.00014 7.41235 Y16 -0.61832 0.00001 0.00000 0.00134 0.00113 -0.61719 Z16 0.69888 0.00000 0.00000 0.00033 0.00034 0.69922 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001940 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-2.259870D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-141|Freq|RB3LYP|6-31G(d)|C6H10|YY2809|04-Nov-2011|0||# f req b3lyp/6-31g(d) geom=connectivity||cope_anti2_freq||0,1|C,-2.999416 59,-0.2031,-0.15033582|H,-3.03786953,-1.28924916,-0.21037263|H,-3.9223 7444,0.32720131,-0.36983231|C,-1.87946773,0.44071001,0.18051392|H,-1.8 9040897,1.5316068,0.22578175|C,-0.56020497,-0.21203944,0.49030307|H,-0 .67280033,-1.30407552,0.47116344|H,-0.24366721,0.0541099,1.50928554|C, 0.56020497,0.21203944,-0.49030307|H,0.67280033,1.30407552,-0.47116344| H,0.24366721,-0.0541099,-1.50928554|C,1.87946773,-0.44071001,-0.180513 92|H,1.89040897,-1.5316068,-0.22578175|C,2.99941659,0.2031,0.15033582| H,3.03786953,1.28924916,0.21037263|H,3.92237444,-0.32720131,0.36983231 ||Version=IA32W-G09RevB.01|State=1-AG|HF=-234.6117101|RMSD=2.423e-009| RMSF=2.510e-005|ZeroPoint=0.1425042|Thermal=0.1498518|Dipole=0.,0.,0.| DipoleDeriv=-0.1431639,-0.0605757,0.0643745,-0.0214404,0.1053634,-0.00 58904,0.0454273,0.0051508,-0.2827209,0.0477623,0.0337133,-0.0212159,-0 .0139494,-0.114238,-0.012822,-0.0190064,-0.0028635,0.1203911,-0.092164 ,0.0503309,-0.0511225,0.0730572,0.0049337,0.014314,-0.0739381,0.005775 4,0.128603,0.2085193,0.013487,0.0992227,-0.161599,0.1394207,0.0173725, 0.1886875,0.0150595,-0.1378879,0.0040936,-0.0111595,-0.024668,0.026184 8,-0.1417219,-0.0095255,-0.0423105,-0.0044234,0.0965767,0.0178616,0.00 90165,-0.0143865,0.0713715,0.1190699,0.0143932,-0.0690191,0.0204041,0. 1742407,-0.0008908,-0.0211357,0.0137713,0.0025987,-0.1553651,0.0243734 ,0.0121866,-0.0123317,0.0326911,-0.0420181,-0.0136768,-0.0659756,0.023 7766,0.0425372,-0.0422153,-0.0420272,-0.0267711,-0.1318938,0.0178616,0 .0090165,-0.0143865,0.0713715,0.1190699,0.0143932,-0.0690191,0.0204041 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 15:01:13 2011.