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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 08-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\CONF4_631G_Freq_Temp0.chk --------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity temperature=0.001 --------------------------------------------------------- 1/10=4,30=1,38=1,57=2,112=-1000/1,3; 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; -------------------- Conformer4_631G_Freq -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.99806 -0.22552 -0.13475 H 3.92343 0.28298 -0.39236 H 3.03119 -1.31336 -0.11554 C 1.88114 0.44566 0.14857 H 1.89658 1.53688 0.11436 C 0.55938 -0.17781 0.50465 H 0.66811 -1.26872 0.56486 H 0.24357 0.16304 1.50138 C -0.55938 0.17781 -0.50465 H -0.66811 1.26872 -0.56486 H -0.24357 -0.16304 -1.50138 C -1.88114 -0.44566 -0.14857 H -1.89658 -1.53688 -0.11436 C -2.99806 0.22552 0.13475 H -3.92343 -0.28298 0.39236 H -3.03119 1.31336 0.11554 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 2.998064 -0.225523 -0.134745 2 1 0 3.923426 0.282981 -0.392355 3 1 0 3.031194 -1.313356 -0.115538 4 6 0 1.881143 0.445663 0.148566 5 1 0 1.896575 1.536884 0.114363 6 6 0 0.559375 -0.177812 0.504650 7 1 0 0.668109 -1.268721 0.564857 8 1 0 0.243568 0.163043 1.501380 9 6 0 -0.559375 0.177812 -0.504650 10 1 0 -0.668109 1.268721 -0.564857 11 1 0 -0.243568 -0.163043 -1.501380 12 6 0 -1.881143 -0.445663 -0.148566 13 1 0 -1.896575 -1.536884 -0.114363 14 6 0 -2.998064 0.225523 0.134745 15 1 0 -3.923426 -0.282981 0.392355 16 1 0 -3.031194 1.313356 0.115538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849594 0.000000 4 C 1.333517 2.118957 2.118140 0.000000 5 H 2.093182 2.436629 3.076375 1.091866 0.000000 6 C 2.521568 3.511949 2.789979 1.504190 2.209210 7 H 2.646960 3.731102 2.459492 2.140996 3.095722 8 H 3.227249 4.140286 3.544720 2.142809 2.558063 9 C 3.599289 4.485440 3.907323 2.540583 2.874360 10 H 3.982284 4.699323 4.533636 2.772198 2.666619 11 H 3.518490 4.335056 3.737358 2.758123 3.174994 12 C 4.884190 5.855201 4.988490 3.877827 4.274433 13 H 5.067304 6.104228 4.932836 4.274433 4.887571 14 C 6.019104 6.941769 6.227579 4.884190 5.067304 15 H 6.941769 7.906274 7.048856 5.855201 6.104228 16 H 6.227579 7.048856 6.611018 4.988490 4.932836 6 7 8 9 10 6 C 0.000000 7 H 1.097966 0.000000 8 H 1.099721 1.762742 0.000000 9 C 1.548146 2.177848 2.160808 0.000000 10 H 2.177848 3.082263 2.514560 1.097966 0.000000 11 H 2.160808 2.514560 3.059445 1.099721 1.762742 12 C 2.540583 2.772198 2.758123 1.504190 2.140996 13 H 2.874360 2.666619 3.174994 2.209210 3.095722 14 C 3.599289 3.982284 3.518490 2.521568 2.646960 15 H 4.485440 4.699323 4.335056 3.511949 3.731102 16 H 3.907323 4.533636 3.737358 2.789979 2.459492 11 12 13 14 15 11 H 0.000000 12 C 2.142809 0.000000 13 H 2.558063 1.091866 0.000000 14 C 3.227249 1.333517 2.093182 0.000000 15 H 4.140286 2.118957 2.436629 1.086846 0.000000 16 H 3.544720 2.118140 3.076375 1.088507 1.849594 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 2.998064 -0.225523 -0.134745 2 1 0 3.923426 0.282981 -0.392355 3 1 0 3.031194 -1.313356 -0.115538 4 6 0 1.881143 0.445663 0.148566 5 1 0 1.896575 1.536884 0.114363 6 6 0 0.559375 -0.177812 0.504650 7 1 0 0.668109 -1.268721 0.564857 8 1 0 0.243568 0.163043 1.501380 9 6 0 -0.559375 0.177812 -0.504650 10 1 0 -0.668109 1.268721 -0.564857 11 1 0 -0.243568 -0.163043 -1.501380 12 6 0 -1.881143 -0.445663 -0.148566 13 1 0 -1.896575 -1.536884 -0.114363 14 6 0 -2.998064 0.225523 0.134745 15 1 0 -3.923426 -0.282981 0.392355 16 1 0 -3.031194 1.313356 0.115538 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705343 1.3349201 1.3145452 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 211.4885574737 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) = -234.611702658 A.U. after 13 cycles Convg = 0.2152D-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= 7.63D+01 5.71D+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= 1.22D+01 8.81D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.99D-01 1.66D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.17D-05 7.74D-04. 22 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.39D-08 2.88D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.82D-11 1.11D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.01D-13 5.53D-08. Inverted reduced A of dimension 162 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30466 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47346 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78446 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007037 0.365378 0.368722 0.684998 -0.047490 -0.032351 2 H 0.365378 0.568443 -0.043775 -0.024702 -0.008201 0.004904 3 H 0.368722 -0.043775 0.574895 -0.035273 0.006120 -0.012410 4 C 0.684998 -0.024702 -0.035273 4.770363 0.367102 0.388354 5 H -0.047490 -0.008201 0.006120 0.367102 0.610139 -0.056889 6 C -0.032351 0.004904 -0.012410 0.388354 -0.056889 5.054574 7 H -0.006777 0.000054 0.007090 -0.037936 0.005400 0.367797 8 H 0.000825 -0.000207 0.000154 -0.032383 -0.001959 0.363102 9 C -0.001603 -0.000103 0.000191 -0.041045 -0.002103 0.351923 10 H 0.000082 0.000005 0.000020 -0.002063 0.004040 -0.038447 11 H 0.001655 -0.000051 0.000066 0.000499 -0.000168 -0.043998 12 C -0.000045 0.000002 -0.000008 0.003961 0.000030 -0.041045 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 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006777 0.000825 -0.001603 0.000082 0.001655 -0.000045 2 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 3 H 0.007090 0.000154 0.000191 0.000020 0.000066 -0.000008 4 C -0.037936 -0.032383 -0.041045 -0.002063 0.000499 0.003961 5 H 0.005400 -0.001959 -0.002103 0.004040 -0.000168 0.000030 6 C 0.367797 0.363102 0.351923 -0.038447 -0.043998 -0.041045 7 H 0.597700 -0.035492 -0.038447 0.005352 -0.004591 -0.002063 8 H -0.035492 0.596267 -0.043998 -0.004591 0.006300 0.000499 9 C -0.038447 -0.043998 5.054574 0.367797 0.363102 0.388354 10 H 0.005352 -0.004591 0.367797 0.597700 -0.035492 -0.037936 11 H -0.004591 0.006300 0.363102 -0.035492 0.596267 -0.032383 12 C -0.002063 0.000499 0.388354 -0.037936 -0.032383 4.770363 13 H 0.004040 -0.000168 -0.056889 0.005400 -0.001959 0.367102 14 C 0.000082 0.001655 -0.032351 -0.006777 0.000825 0.684998 15 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024702 16 H 0.000020 0.000066 -0.012410 0.007090 0.000154 -0.035273 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 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001603 -0.000103 0.000191 7 H 0.004040 0.000082 0.000005 0.000020 8 H -0.000168 0.001655 -0.000051 0.000066 9 C -0.056889 -0.032351 0.004904 -0.012410 10 H 0.005400 -0.006777 0.000054 0.007090 11 H -0.001959 0.000825 -0.000207 0.000154 12 C 0.367102 0.684998 -0.024702 -0.035273 13 H 0.610139 -0.047490 -0.008201 0.006120 14 C -0.047490 5.007037 0.365378 0.368722 15 H -0.008201 0.365378 0.568443 -0.043775 16 H 0.006120 0.368722 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.340432 2 H 0.138252 3 H 0.134207 4 C -0.041853 5 H 0.123974 6 C -0.301897 7 H 0.137767 8 H 0.149982 9 C -0.301897 10 H 0.137767 11 H 0.149982 12 C -0.041853 13 H 0.123974 14 C -0.340432 15 H 0.138252 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C 0.082121 6 C -0.014148 9 C -0.014148 12 C 0.082121 14 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106865 2 H 0.013846 3 H 0.017942 4 C 0.069931 5 H -0.013611 6 C 0.103700 7 H -0.041185 8 H -0.043758 9 C 0.103700 10 H -0.041185 11 H -0.043758 12 C 0.069931 13 H -0.013611 14 C -0.106865 15 H 0.013846 16 H 0.017942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075077 2 H 0.000000 3 H 0.000000 4 C 0.056320 5 H 0.000000 6 C 0.018757 7 H 0.000000 8 H 0.000000 9 C 0.018757 10 H 0.000000 11 H 0.000000 12 C 0.056320 13 H 0.000000 14 C -0.075077 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1817 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= -38.3818 YY= -35.7633 ZZ= -40.5732 XY= 0.0842 XZ= -1.1519 YZ= 0.0967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1423 YY= 2.4761 ZZ= -2.3338 XY= 0.0842 XZ= -1.1519 YZ= 0.0967 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= -1038.2617 YYYY= -100.1669 ZZZZ= -84.2269 XXXY= 8.1700 XXXZ= -27.9503 YYYX= 0.5385 YYYZ= 0.9529 ZZZX= 0.2153 ZZZY= 2.0650 XXYY= -187.2681 XXZZ= -215.7621 YYZZ= -33.3381 XXYZ= -1.7749 YYXZ= -0.3423 ZZXY= 0.8961 N-N= 2.114885574737D+02 E-N=-9.649437748157D+02 KE= 2.322230899375D+02 Symmetry AG KE= 1.176805786195D+02 Symmetry AU KE= 1.145425113180D+02 Exact polarizability: 93.120 -8.589 58.955 -9.509 1.131 37.808 Approx polarizability: 117.149 -19.655 87.986 -15.879 4.313 53.958 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 --- -19.0674 -11.7209 -0.0004 -0.0002 0.0003 1.6104 Low frequencies --- 72.6928 80.1306 119.9966 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 -- 72.6928 80.1306 119.9924 Red. masses -- 2.7169 2.6717 2.4713 Frc consts -- 0.0085 0.0101 0.0210 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 0.07 -0.02 0.26 -0.02 0.33 0.10 -0.11 -0.07 -0.12 3 1 0.10 0.00 0.45 0.19 0.18 -0.11 -0.23 -0.03 -0.27 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 0.07 -0.02 0.26 -0.02 0.33 0.10 0.11 0.07 0.12 16 1 0.10 0.00 0.45 0.19 0.18 -0.11 0.23 0.03 0.27 4 5 6 AU AG AG Frequencies -- 219.7411 348.8477 394.2792 Red. masses -- 1.7688 2.4945 1.9799 Frc consts -- 0.0503 0.1789 0.1813 IR Inten -- 0.1592 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 0.08 -0.10 0.27 0.21 0.01 0.18 0.08 -0.29 0.15 3 1 -0.17 -0.05 -0.27 0.11 -0.01 -0.28 -0.38 -0.06 -0.01 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 0.08 -0.10 0.27 -0.21 -0.01 -0.18 -0.08 0.29 -0.15 16 1 -0.17 -0.05 -0.27 -0.11 0.01 0.28 0.38 0.06 0.01 7 8 9 AU AG AU Frequencies -- 461.6692 625.6657 669.4008 Red. masses -- 1.9584 1.5573 1.4832 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8940 0.0000 20.0222 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 0.00 0.26 0.10 0.05 0.09 0.49 0.13 -0.02 0.47 3 1 0.33 0.03 -0.18 -0.06 0.01 -0.31 -0.14 0.00 -0.28 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 0.00 0.26 0.10 -0.05 -0.09 -0.49 0.13 -0.02 0.47 16 1 0.33 0.03 -0.18 0.06 -0.01 0.31 -0.14 0.00 -0.28 10 11 12 AU AU AG Frequencies -- 787.7966 938.1925 938.6545 Red. masses -- 1.2183 2.0461 1.3481 Frc consts -- 0.4455 1.0611 0.6998 IR Inten -- 4.0257 8.8590 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 0.00 -0.06 -0.10 -0.26 0.36 0.24 -0.20 0.08 -0.46 3 1 -0.10 0.01 0.05 0.32 -0.01 0.13 -0.02 -0.02 -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 -0.07 -0.02 0.05 -0.01 0.00 6 6 0.04 -0.05 -0.05 0.14 0.06 -0.04 0.01 0.03 -0.02 7 1 0.05 -0.02 0.46 0.18 0.07 -0.04 0.05 0.03 -0.04 8 1 -0.16 0.39 -0.26 0.16 0.07 -0.04 0.02 0.00 -0.01 9 6 0.04 -0.05 -0.05 0.14 0.06 -0.04 -0.01 -0.03 0.02 10 1 0.05 -0.02 0.46 0.18 0.07 -0.04 -0.05 -0.03 0.04 11 1 -0.16 0.39 -0.26 0.16 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 0.00 -0.06 -0.10 -0.26 0.36 0.24 0.20 -0.08 0.46 16 1 -0.10 0.01 0.05 0.32 -0.01 0.13 0.02 0.02 0.46 13 14 15 AU AG AG Frequencies -- 940.1144 941.7951 1002.0345 Red. masses -- 1.4017 1.4226 1.8518 Frc consts -- 0.7299 0.7434 1.0955 IR Inten -- 64.7675 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 0.21 -0.09 0.44 0.21 -0.32 -0.16 0.14 -0.07 0.15 3 1 0.04 0.02 0.47 -0.38 0.03 -0.06 -0.02 -0.02 -0.24 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 -0.05 -0.02 0.02 -0.19 -0.10 0.19 -0.03 0.02 -0.22 8 1 -0.06 -0.02 0.00 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 -0.05 -0.02 0.02 0.19 0.10 -0.19 0.03 -0.02 0.22 11 1 -0.06 -0.02 0.00 -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 0.21 -0.09 0.44 -0.21 0.32 0.16 -0.14 0.07 -0.15 16 1 0.04 0.02 0.47 0.38 -0.03 0.06 0.02 0.02 0.24 16 17 18 AG AU AG Frequencies -- 1033.7485 1035.9773 1042.7214 Red. masses -- 2.5062 1.0877 1.3181 Frc consts -- 1.5780 0.6878 0.8444 IR Inten -- 0.0000 19.7392 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 -0.03 0.11 0.25 0.03 0.05 0.24 -0.05 0.00 -0.18 3 1 0.02 -0.02 -0.27 -0.02 -0.02 -0.34 0.10 0.00 0.27 4 6 -0.02 -0.01 -0.02 0.02 0.02 0.05 -0.02 0.01 -0.09 5 1 -0.03 -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 0.35 -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 -0.35 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 0.03 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 0.03 -0.11 -0.25 0.03 0.05 0.24 0.05 0.00 0.18 16 1 -0.02 0.02 0.27 -0.02 -0.02 -0.34 -0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1067.9423 1203.2083 1250.9563 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3062 IR Inten -- 9.5803 0.0000 0.5906 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 -0.13 0.17 -0.01 -0.18 0.21 0.04 -0.13 0.14 -0.01 3 1 0.29 -0.04 0.01 0.26 -0.04 -0.07 0.14 -0.02 -0.02 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 -0.13 0.17 -0.01 0.18 -0.21 -0.04 -0.13 0.14 -0.01 16 1 0.29 -0.04 0.01 -0.26 0.04 0.07 0.14 -0.02 -0.02 22 23 24 AU AG AG Frequencies -- 1288.8287 1323.0278 1339.0721 Red. masses -- 1.2805 1.1077 1.2604 Frc consts -- 1.2532 1.1424 1.3316 IR Inten -- 6.4706 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 0.06 -0.08 -0.06 -0.04 0.06 0.00 0.03 -0.02 -0.01 3 1 -0.07 0.02 0.04 -0.14 0.03 0.04 -0.25 0.07 0.07 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 0.22 -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 -0.22 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 0.06 -0.08 -0.06 0.04 -0.06 0.00 -0.03 0.02 0.01 16 1 -0.07 0.02 0.04 0.14 -0.03 -0.04 0.25 -0.07 -0.07 25 26 27 AU AG AG Frequencies -- 1343.1457 1384.0932 1473.7053 Red. masses -- 1.2400 1.4035 1.1813 Frc consts -- 1.3180 1.5841 1.5116 IR Inten -- 1.3919 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 0.03 -0.06 -0.02 0.07 -0.11 -0.04 0.22 -0.41 -0.05 3 1 0.30 -0.07 -0.07 0.14 -0.01 -0.01 0.39 0.02 -0.11 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 0.04 0.21 -0.09 -0.02 -0.19 8 1 0.07 0.01 0.03 0.41 0.01 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 -0.04 -0.21 0.09 0.02 0.19 11 1 0.07 0.01 0.03 -0.41 -0.01 -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 0.03 -0.06 -0.02 -0.07 0.11 0.04 -0.22 0.41 0.05 16 1 0.30 -0.07 -0.07 -0.14 0.01 0.01 -0.39 -0.02 0.11 28 29 30 AU AG AU Frequencies -- 1476.2195 1508.5501 1523.1998 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4882 1.5131 IR Inten -- 1.5099 0.0000 5.6212 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 -0.23 0.43 0.05 0.06 -0.13 -0.02 0.04 -0.08 -0.01 3 1 -0.41 -0.02 0.11 0.12 0.01 -0.02 0.08 0.01 -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 -0.23 0.43 0.05 -0.06 0.13 0.02 0.04 -0.08 -0.01 16 1 -0.41 -0.02 0.11 -0.12 -0.01 0.02 0.08 0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1730.9501 1734.2433 3021.6908 Red. masses -- 4.4551 4.5026 1.0619 Frc consts -- 7.8646 7.9788 5.7125 IR Inten -- 0.0000 18.1433 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.13 -0.06 -0.22 0.12 0.06 0.00 0.00 0.00 2 1 0.02 0.32 -0.02 -0.03 -0.32 0.02 0.00 0.00 0.00 3 1 -0.31 -0.17 0.09 0.30 0.17 -0.08 0.00 0.01 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 0.21 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 -0.21 -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 0.13 0.06 -0.22 0.12 0.06 0.00 0.00 0.00 15 1 -0.02 -0.32 0.02 -0.03 -0.32 0.02 0.00 0.00 0.00 16 1 0.31 0.17 -0.09 0.30 0.17 -0.08 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.3256 3060.2978 3080.3253 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7458 6.0599 6.1635 IR Inten -- 53.6394 0.0000 35.8440 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 0.01 0.01 0.00 3 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -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 0.20 0.53 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 0.20 0.53 -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 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.9260 3136.9837 3155.4730 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2551 IR Inten -- 0.0000 56.0508 14.7166 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 -0.14 -0.08 0.04 -0.14 -0.08 0.04 0.34 0.20 -0.10 3 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.01 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 5 1 0.01 0.67 -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 0.01 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 -0.01 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 -0.67 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 -0.04 0.03 0.01 15 1 0.14 0.08 -0.04 -0.14 -0.08 0.04 0.34 0.20 -0.10 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.01 40 41 42 AG AG AU Frequencies -- 3155.7320 3233.8913 3233.9183 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4824 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 -0.34 -0.20 0.10 0.47 0.26 -0.13 -0.47 -0.26 0.13 3 1 -0.01 0.55 -0.01 -0.02 0.42 -0.01 0.02 -0.43 0.01 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 0.34 0.20 -0.10 -0.47 -0.26 0.13 -0.47 -0.26 0.13 16 1 0.01 -0.55 0.01 0.02 -0.42 0.01 0.02 -0.43 0.01 ------------------- - Thermochemistry - ------------------- Temperature 0.001 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 -- 110.920831351.947001372.90161 X 0.99999 0.00043 -0.00540 Y -0.00010 0.99822 0.05972 Z 0.00541 -0.05972 0.99820 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78086 0.06407 0.06309 Rotational constants (GHZ): 16.27053 1.33492 1.31455 Zero-point vibrational energy 374109.1 (Joules/Mol) 89.41422 (Kcal/Mol) Vibrational temperatures: 104.59 115.29 172.64 316.16 501.91 (Kelvin) 567.28 664.24 900.19 963.12 1133.46 1349.85 1350.51 1352.61 1355.03 1441.70 1487.33 1490.54 1500.24 1536.53 1731.15 1799.84 1854.33 1903.54 1926.62 1932.48 1991.40 2120.33 2123.95 2170.46 2191.54 2490.45 2495.19 4347.53 4361.40 4403.08 4431.90 4511.89 4513.41 4540.02 4540.39 4652.84 4652.88 Zero-point correction= 0.142491 (Hartree/Particle) Thermal correction to Energy= 0.142491 Thermal correction to Enthalpy= 0.142491 Thermal correction to Gibbs Free Energy= 0.142491 Sum of electronic and zero-point Energies= -234.469212 Sum of electronic and thermal Energies= -234.469212 Sum of electronic and thermal Enthalpies= -234.469212 Sum of electronic and thermal Free Energies= -234.469212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.414 5.962 -34.245 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -23.494 Rotational 0.000 2.981 -10.751 Vibrational 89.414 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -9.221289 -21.232803 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-06 -6.220290 -14.322746 Rotational 0.997701D-03 -3.001000 -6.910057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014926 0.000014917 -0.000005825 2 1 0.000009262 -0.000006649 0.000009525 3 1 0.000002874 -0.000005362 0.000005348 4 6 0.000020193 -0.000007011 -0.000027242 5 1 -0.000008055 0.000002491 0.000016114 6 6 -0.000014072 -0.000014824 0.000035657 7 1 0.000001291 0.000003745 -0.000008637 8 1 -0.000008510 -0.000003501 -0.000002411 9 6 0.000014072 0.000014824 -0.000035657 10 1 -0.000001291 -0.000003745 0.000008637 11 1 0.000008510 0.000003501 0.000002411 12 6 -0.000020193 0.000007011 0.000027242 13 1 0.000008055 -0.000002491 -0.000016114 14 6 0.000014926 -0.000014917 0.000005825 15 1 -0.000009262 0.000006649 -0.000009525 16 1 -0.000002874 0.000005362 -0.000005348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035657 RMS 0.000013174 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 --- 0.00052 0.00067 0.00132 0.00351 0.01123 Eigenvalues --- 0.01252 0.01447 0.02851 0.02997 0.03445 Eigenvalues --- 0.04585 0.04837 0.06021 0.06190 0.06672 Eigenvalues --- 0.07622 0.08234 0.08785 0.08858 0.11707 Eigenvalues --- 0.13024 0.14214 0.15229 0.17126 0.17253 Eigenvalues --- 0.20252 0.21386 0.24103 0.30956 0.43226 Eigenvalues --- 0.50991 0.58330 0.58567 0.69746 0.74482 Eigenvalues --- 0.81594 0.82359 0.84113 0.95198 0.96773 Eigenvalues --- 1.48124 1.48144 Angle between quadratic step and forces= 60.63 degrees. ClnCor: largest displacement from symmetrization is 1.84D-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 0.000002 0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66552 -0.00001 0.00000 -0.00009 -0.00009 5.66543 Y1 -0.42618 0.00001 0.00000 0.00003 0.00005 -0.42613 Z1 -0.25463 -0.00001 0.00000 -0.00014 -0.00019 -0.25482 X2 7.41420 0.00001 0.00000 0.00012 0.00011 7.41431 Y2 0.53476 -0.00001 0.00000 -0.00020 -0.00017 0.53458 Z2 -0.74144 0.00001 0.00000 0.00011 0.00004 -0.74140 X3 5.72813 0.00000 0.00000 -0.00017 -0.00017 5.72796 Y3 -2.48188 -0.00001 0.00000 0.00001 0.00003 -2.48185 Z3 -0.21834 0.00001 0.00000 0.00004 -0.00002 -0.21835 X4 3.55485 0.00002 0.00000 -0.00004 -0.00004 3.55481 Y4 0.84218 -0.00001 0.00000 0.00006 0.00008 0.84226 Z4 0.28075 -0.00003 0.00000 -0.00010 -0.00014 0.28061 X5 3.58401 -0.00001 0.00000 -0.00014 -0.00014 3.58386 Y5 2.90429 0.00000 0.00000 0.00008 0.00010 2.90439 Z5 0.21611 0.00002 0.00000 0.00026 0.00023 0.21634 X6 1.05707 -0.00001 0.00000 -0.00004 -0.00003 1.05703 Y6 -0.33602 -0.00001 0.00000 0.00003 0.00003 -0.33599 Z6 0.95365 0.00004 0.00000 0.00008 0.00007 0.95372 X7 1.26254 0.00000 0.00000 0.00002 0.00004 1.26258 Y7 -2.39754 0.00000 0.00000 0.00005 0.00005 -2.39748 Z7 1.06743 -0.00001 0.00000 0.00002 0.00000 1.06743 X8 0.46028 -0.00001 0.00000 -0.00016 -0.00014 0.46014 Y8 0.30811 0.00000 0.00000 0.00009 0.00009 0.30820 Z8 2.83720 0.00000 0.00000 0.00000 -0.00001 2.83719 X9 -1.05707 0.00001 0.00000 0.00004 0.00003 -1.05703 Y9 0.33602 0.00001 0.00000 -0.00003 -0.00003 0.33599 Z9 -0.95365 -0.00004 0.00000 -0.00008 -0.00007 -0.95372 X10 -1.26254 0.00000 0.00000 -0.00002 -0.00004 -1.26258 Y10 2.39754 0.00000 0.00000 -0.00005 -0.00005 2.39748 Z10 -1.06743 0.00001 0.00000 -0.00002 0.00000 -1.06743 X11 -0.46028 0.00001 0.00000 0.00016 0.00014 -0.46014 Y11 -0.30811 0.00000 0.00000 -0.00009 -0.00009 -0.30820 Z11 -2.83720 0.00000 0.00000 0.00000 0.00001 -2.83719 X12 -3.55485 -0.00002 0.00000 0.00004 0.00004 -3.55481 Y12 -0.84218 0.00001 0.00000 -0.00006 -0.00008 -0.84226 Z12 -0.28075 0.00003 0.00000 0.00010 0.00014 -0.28061 X13 -3.58401 0.00001 0.00000 0.00014 0.00014 -3.58386 Y13 -2.90429 0.00000 0.00000 -0.00008 -0.00010 -2.90439 Z13 -0.21611 -0.00002 0.00000 -0.00026 -0.00023 -0.21634 X14 -5.66552 0.00001 0.00000 0.00009 0.00009 -5.66543 Y14 0.42618 -0.00001 0.00000 -0.00003 -0.00005 0.42613 Z14 0.25463 0.00001 0.00000 0.00014 0.00019 0.25482 X15 -7.41420 -0.00001 0.00000 -0.00012 -0.00011 -7.41431 Y15 -0.53476 0.00001 0.00000 0.00020 0.00017 -0.53458 Z15 0.74144 -0.00001 0.00000 -0.00011 -0.00004 0.74140 X16 -5.72813 0.00000 0.00000 0.00017 0.00017 -5.72796 Y16 2.48188 0.00001 0.00000 -0.00001 -0.00003 2.48185 Z16 0.21834 -0.00001 0.00000 -0.00004 0.00002 0.21835 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.493094D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 15:02:11 2013.