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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 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Diene anti\631G anti\diene_anti _631G_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; -------------------- diene_anti_631G_freq -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.99807 -0.22515 0.13518 H 3.03127 -1.31301 0.11767 H 3.9234 0.28381 0.39201 C 1.88112 0.44553 -0.14922 H 1.89649 1.5368 -0.11672 C 0.5594 -0.17858 -0.50435 H 0.6682 -1.26958 -0.56283 H 0.2436 0.16068 -1.50163 C -0.5594 0.17858 0.50435 H -0.6682 1.26958 0.56283 H -0.2436 -0.16068 1.50163 C -1.88112 -0.44553 0.14922 H -1.89649 -1.5368 0.11672 C -2.99807 0.22515 -0.13518 H -3.9234 -0.28381 -0.39201 H -3.03127 1.31301 -0.11767 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 2.998074 -0.225148 0.135175 2 1 0 3.031268 -1.313008 0.117672 3 1 0 3.923401 0.283812 0.392010 4 6 0 1.881123 0.445529 -0.149215 5 1 0 1.896494 1.536804 -0.116720 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.668198 -1.269577 -0.562826 8 1 0 0.243603 0.160677 -1.501628 9 6 0 -0.559400 0.178580 0.504350 10 1 0 -0.668198 1.269577 0.562826 11 1 0 -0.243603 -0.160677 1.501628 12 6 0 -1.881123 -0.445529 0.149215 13 1 0 -1.896494 -1.536804 0.116720 14 6 0 -2.998074 0.225148 -0.135175 15 1 0 -3.923401 -0.283812 -0.392010 16 1 0 -3.031268 1.313008 -0.117672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849594 0.000000 4 C 1.333516 2.118139 2.118956 0.000000 5 H 2.093180 3.076375 2.436626 1.091867 0.000000 6 C 2.521565 2.789977 3.511947 1.504189 2.209212 7 H 2.646953 2.459484 3.731096 2.140993 3.095722 8 H 3.227243 3.544708 4.140283 2.142810 2.558074 9 C 3.599293 3.907333 4.485443 2.540583 2.874355 10 H 3.982291 4.533647 4.699329 2.772200 2.666615 11 H 3.518497 3.737376 4.335060 2.758121 3.174981 12 C 4.884192 4.988497 5.855202 3.877827 4.274430 13 H 5.067305 4.932841 6.104228 4.274430 4.887568 14 C 6.019107 6.227585 6.941771 4.884192 5.067305 15 H 6.941771 7.048861 7.906275 5.855202 6.104228 16 H 6.227585 6.611028 7.048861 4.988497 4.932841 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762741 0.000000 9 C 1.548145 2.177848 2.160806 0.000000 10 H 2.177848 3.082264 2.514560 1.097967 0.000000 11 H 2.160806 2.514560 3.059442 1.099721 1.762741 12 C 2.540583 2.772200 2.758121 1.504189 2.140993 13 H 2.874355 2.666615 3.174981 2.209212 3.095722 14 C 3.599293 3.982291 3.518497 2.521565 2.646953 15 H 4.485443 4.699329 4.335060 3.511947 3.731096 16 H 3.907333 4.533647 3.737376 2.789977 2.459484 11 12 13 14 15 11 H 0.000000 12 C 2.142810 0.000000 13 H 2.558074 1.091867 0.000000 14 C 3.227243 1.333516 2.093180 0.000000 15 H 4.140283 2.118956 2.436626 1.086846 0.000000 16 H 3.544708 2.118139 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 2.998074 -0.225148 0.135175 2 1 0 3.031268 -1.313008 0.117672 3 1 0 3.923401 0.283812 0.392010 4 6 0 1.881123 0.445529 -0.149215 5 1 0 1.896494 1.536804 -0.116720 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.668198 -1.269577 -0.562826 8 1 0 0.243603 0.160677 -1.501628 9 6 0 -0.559400 0.178580 0.504350 10 1 0 -0.668198 1.269577 0.562826 11 1 0 -0.243603 -0.160677 1.501628 12 6 0 -1.881123 -0.445529 0.149215 13 1 0 -1.896494 -1.536804 0.116720 14 6 0 -2.998074 0.225148 -0.135175 15 1 0 -3.923401 -0.283812 -0.392010 16 1 0 -3.031268 1.313008 -0.117672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706416 1.3349196 1.3145438 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 211.4886236862 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) = -234.611702795 A.U. after 13 cycles Convg = 0.2154D-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. 19 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= 6.93D-11 1.07D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.01D-13 5.35D-08. Inverted reduced A of dimension 159 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 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 0.37744 0.48795 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 1.30465 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 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 2.78447 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 0.368722 0.365378 0.684998 -0.047490 -0.032351 2 H 0.368722 0.574895 -0.043775 -0.035273 0.006120 -0.012410 3 H 0.365378 -0.043775 0.568443 -0.024702 -0.008201 0.004904 4 C 0.684998 -0.035273 -0.024702 4.770363 0.367102 0.388355 5 H -0.047490 0.006120 -0.008201 0.367102 0.610139 -0.056889 6 C -0.032351 -0.012410 0.004904 0.388355 -0.056889 5.054573 7 H -0.006777 0.007090 0.000054 -0.037936 0.005400 0.367797 8 H 0.000825 0.000154 -0.000207 -0.032383 -0.001959 0.363102 9 C -0.001603 0.000191 -0.000103 -0.041045 -0.002103 0.351923 10 H 0.000082 0.000020 0.000005 -0.002063 0.004040 -0.038447 11 H 0.001655 0.000066 -0.000051 0.000499 -0.000168 -0.043999 12 C -0.000045 -0.000008 0.000002 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 0.007090 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 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 -0.043999 -0.041045 7 H 0.597700 -0.035492 -0.038447 0.005352 -0.004591 -0.002063 8 H -0.035492 0.596268 -0.043999 -0.004591 0.006300 0.000499 9 C -0.038447 -0.043999 5.054573 0.367797 0.363102 0.388355 10 H 0.005352 -0.004591 0.367797 0.597700 -0.035492 -0.037936 11 H -0.004591 0.006300 0.363102 -0.035492 0.596268 -0.032383 12 C -0.002063 0.000499 0.388355 -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 0.134207 3 H 0.138252 4 C -0.041853 5 H 0.123974 6 C -0.301896 7 H 0.137767 8 H 0.149982 9 C -0.301896 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 -0.106864 2 H 0.017941 3 H 0.013846 4 C 0.069931 5 H -0.013611 6 C 0.103700 7 H -0.041185 8 H -0.043759 9 C 0.103700 10 H -0.041185 11 H -0.043759 12 C 0.069931 13 H -0.013611 14 C -0.106864 15 H 0.013846 16 H 0.017941 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): = 926.1820 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= -35.7636 ZZ= -40.5728 XY= 0.0858 XZ= 1.1518 YZ= -0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= 0.0858 XZ= 1.1518 YZ= -0.1042 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= -1038.2674 YYYY= -100.1729 ZZZZ= -84.2133 XXXY= 8.1881 XXXZ= 27.9268 YYYX= 0.5154 YYYZ= -0.9528 ZZZX= -0.2340 ZZZY= -2.0404 XXYY= -187.2619 XXZZ= -215.7664 YYZZ= -33.3414 XXYZ= 1.7319 YYXZ= 0.3405 ZZXY= 0.8851 N-N= 2.114886236862D+02 E-N=-9.649439124025D+02 KE= 2.322230986220D+02 Symmetry AG KE= 1.176805849875D+02 Symmetry AU KE= 1.145425136345D+02 Exact polarizability: 93.120 -8.572 58.950 9.524 -1.164 37.812 Approx polarizability: 117.150 -19.628 87.971 15.912 -4.366 53.972 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 --- -18.6412 -11.7204 -0.0006 0.0007 0.0011 1.8205 Low frequencies --- 72.7270 80.1433 120.0219 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 -- 72.7270 80.1433 120.0176 Red. masses -- 2.7184 2.6706 2.4714 Frc consts -- 0.0085 0.0101 0.0210 IR Inten -- 0.0185 0.1187 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.22 0.04 0.18 -0.01 0.13 0.02 -0.10 2 1 -0.10 0.00 0.45 0.19 0.18 0.11 0.23 0.02 -0.27 3 1 -0.07 0.02 0.26 -0.02 0.33 -0.10 0.11 0.07 -0.12 4 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 0.03 -0.04 0.13 5 1 0.07 0.01 -0.32 -0.19 0.01 -0.17 -0.06 -0.04 0.28 6 6 0.04 -0.01 -0.13 0.01 -0.18 0.05 0.06 -0.09 0.10 7 1 0.04 -0.01 -0.10 0.11 -0.18 0.15 0.06 -0.10 0.29 8 1 0.05 -0.03 -0.14 -0.05 -0.30 0.03 0.19 -0.25 0.00 9 6 0.04 -0.01 -0.13 0.01 -0.18 0.05 -0.06 0.09 -0.10 10 1 0.04 -0.01 -0.10 0.11 -0.18 0.15 -0.06 0.10 -0.29 11 1 0.05 -0.03 -0.14 -0.05 -0.30 0.03 -0.19 0.25 0.00 12 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 -0.03 0.04 -0.13 13 1 0.07 0.01 -0.32 -0.19 0.01 -0.17 0.06 0.04 -0.28 14 6 -0.05 0.01 0.22 0.04 0.18 -0.01 -0.13 -0.02 0.10 15 1 -0.07 0.02 0.26 -0.02 0.33 -0.10 -0.11 -0.07 0.12 16 1 -0.10 0.00 0.45 0.19 0.18 0.11 -0.23 -0.02 0.27 4 5 6 AU AG AG Frequencies -- 219.7742 348.8496 394.2921 Red. masses -- 1.7686 2.4946 1.9800 Frc consts -- 0.0503 0.1789 0.1814 IR Inten -- 0.1591 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.16 -0.01 0.02 -0.08 -0.05 -0.04 2 1 0.17 0.05 -0.27 0.11 -0.01 0.28 -0.38 -0.06 0.01 3 1 -0.08 0.10 0.27 0.21 0.01 -0.18 0.08 -0.29 -0.15 4 6 -0.04 -0.02 0.10 0.17 0.01 -0.04 0.03 0.15 0.02 5 1 -0.17 -0.03 0.41 0.29 0.01 -0.29 0.12 0.15 -0.09 6 6 0.02 -0.04 -0.13 0.07 0.08 0.01 0.06 0.03 0.08 7 1 0.03 -0.03 -0.21 0.05 0.09 -0.16 0.23 0.04 0.24 8 1 0.10 0.05 -0.13 0.11 0.22 0.04 0.09 -0.17 0.00 9 6 0.02 -0.04 -0.13 -0.07 -0.08 -0.01 -0.06 -0.03 -0.08 10 1 0.03 -0.03 -0.21 -0.05 -0.09 0.16 -0.23 -0.04 -0.24 11 1 0.10 0.05 -0.13 -0.11 -0.22 -0.04 -0.09 0.17 0.00 12 6 -0.04 -0.02 0.10 -0.17 -0.01 0.04 -0.03 -0.15 -0.02 13 1 -0.17 -0.03 0.41 -0.29 -0.01 0.29 -0.12 -0.15 0.09 14 6 0.01 0.04 0.03 -0.16 0.01 -0.02 0.08 0.05 0.04 15 1 -0.08 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 -- 461.6837 625.6705 669.4087 Red. masses -- 1.9584 1.5572 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8941 0.0000 20.0228 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 2 1 0.33 0.03 0.18 0.06 -0.01 -0.31 0.14 0.00 -0.28 3 1 0.00 0.26 -0.10 -0.05 -0.09 0.49 -0.13 0.02 0.47 4 6 0.00 -0.13 -0.01 0.08 0.04 -0.11 0.04 -0.01 -0.12 5 1 0.04 -0.13 -0.10 0.03 0.03 0.23 -0.01 -0.02 0.21 6 6 -0.10 0.06 0.00 0.03 -0.01 -0.04 -0.03 0.03 0.05 7 1 -0.29 0.05 -0.18 0.11 -0.01 0.11 -0.06 0.02 0.20 8 1 -0.06 0.27 0.05 -0.09 -0.18 -0.06 -0.18 -0.13 0.04 9 6 -0.10 0.06 0.00 -0.03 0.01 0.04 -0.03 0.03 0.05 10 1 -0.29 0.05 -0.18 -0.11 0.01 -0.11 -0.06 0.02 0.20 11 1 -0.06 0.27 0.05 0.09 0.18 0.06 -0.18 -0.13 0.04 12 6 0.00 -0.13 -0.01 -0.08 -0.04 0.11 0.04 -0.01 -0.12 13 1 0.04 -0.13 -0.10 -0.03 -0.03 -0.23 -0.01 -0.02 0.21 14 6 0.10 0.03 0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 15 1 0.00 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 -- 787.7993 938.1937 938.6567 Red. masses -- 1.2182 2.0456 1.3482 Frc consts -- 0.4455 1.0608 0.6999 IR Inten -- 4.0255 8.8968 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.03 0.02 -0.01 0.01 0.11 2 1 -0.10 0.01 -0.05 0.32 -0.01 -0.13 0.02 0.02 -0.46 3 1 0.00 -0.06 0.10 -0.26 0.36 -0.24 0.20 -0.08 -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 -- 940.1177 941.7860 1002.0336 Red. masses -- 1.4020 1.4225 1.8520 Frc consts -- 0.7300 0.7434 1.0956 IR Inten -- 64.7263 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 -0.04 -0.02 0.47 -0.38 0.03 0.06 -0.02 -0.02 0.24 3 1 -0.21 0.09 0.44 0.21 -0.32 0.16 0.14 -0.07 -0.15 4 6 -0.03 -0.02 0.03 0.02 0.02 0.03 0.02 0.04 0.06 5 1 0.02 -0.02 -0.01 -0.23 0.03 -0.07 0.14 0.04 0.21 6 6 0.04 0.02 0.01 0.00 -0.10 -0.04 -0.15 0.03 -0.08 7 1 0.05 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 -- 1033.7531 1035.9789 1042.7219 Red. masses -- 2.5066 1.0877 1.3180 Frc consts -- 1.5782 0.6878 0.8443 IR Inten -- 0.0000 19.7402 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 2 1 -0.02 0.02 -0.27 0.02 0.02 -0.34 -0.10 0.00 0.27 3 1 0.03 -0.10 0.25 -0.03 -0.05 0.24 0.05 0.00 -0.18 4 6 0.02 0.01 -0.02 -0.02 -0.02 0.05 0.02 -0.01 -0.09 5 1 0.03 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 0.10 -0.25 -0.03 -0.05 0.24 -0.05 0.00 0.18 16 1 0.02 -0.02 0.27 0.02 0.02 -0.34 0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1067.9427 1203.2114 1250.9469 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3061 IR Inten -- 9.5819 0.0000 0.5903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.05 -0.05 -0.01 -0.04 -0.03 -0.01 2 1 0.29 -0.04 -0.01 0.26 -0.04 0.07 0.14 -0.02 0.02 3 1 -0.13 0.17 0.01 -0.18 0.21 -0.04 -0.13 0.14 0.01 4 6 0.02 0.07 0.04 0.06 0.13 0.02 0.06 0.08 -0.02 5 1 0.40 0.07 -0.08 0.29 0.12 0.07 0.07 0.08 0.07 6 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.01 -0.03 -0.07 0.02 7 1 0.27 0.00 -0.13 -0.24 -0.15 -0.27 -0.42 -0.10 -0.04 8 1 -0.30 -0.06 0.04 -0.07 0.14 0.12 0.45 0.11 -0.07 9 6 -0.06 -0.04 -0.02 0.02 0.15 -0.01 -0.03 -0.07 0.02 10 1 0.27 0.00 -0.13 0.24 0.15 0.27 -0.42 -0.10 -0.04 11 1 -0.30 -0.06 0.04 0.07 -0.14 -0.12 0.45 0.11 -0.07 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.02 0.06 0.08 -0.02 13 1 0.40 0.07 -0.08 -0.29 -0.12 -0.07 0.07 0.08 0.07 14 6 -0.01 -0.05 -0.01 0.05 0.05 0.01 -0.04 -0.03 -0.01 15 1 -0.13 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 -- 1288.8403 1323.0249 1339.0619 Red. masses -- 1.2805 1.1077 1.2604 Frc consts -- 1.2532 1.1424 1.3316 IR Inten -- 6.4704 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.02 0.03 0.00 -0.01 0.07 0.00 2 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 -0.25 0.06 -0.07 3 1 0.06 -0.08 0.06 -0.04 0.06 0.00 0.03 -0.02 0.01 4 6 -0.02 -0.03 -0.04 0.02 -0.01 -0.01 -0.02 -0.06 0.00 5 1 0.18 -0.03 0.07 0.26 -0.02 0.10 0.53 -0.08 0.13 6 6 -0.08 0.00 0.04 -0.03 0.02 -0.03 0.01 -0.04 0.02 7 1 0.45 0.06 -0.13 -0.35 -0.02 0.15 0.22 -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 -0.06 0.07 25 26 27 AU AG AG Frequencies -- 1343.1345 1384.1095 1473.7076 Red. masses -- 1.2401 1.4035 1.1813 Frc consts -- 1.3181 1.5841 1.5116 IR Inten -- 1.3918 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 2 1 0.30 -0.07 0.07 0.14 -0.01 0.01 0.39 0.02 0.11 3 1 0.03 -0.06 0.02 0.07 -0.11 0.04 0.22 -0.41 0.05 4 6 -0.01 0.06 -0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 5 1 -0.55 0.07 -0.15 0.00 0.02 -0.01 0.17 0.01 0.06 6 6 -0.03 0.02 0.01 -0.12 -0.03 0.02 0.03 -0.01 -0.01 7 1 0.21 0.05 -0.02 0.45 0.03 -0.21 -0.09 -0.02 0.19 8 1 0.07 0.01 -0.03 0.41 0.00 -0.14 0.01 0.17 0.06 9 6 -0.03 0.02 0.01 0.12 0.03 -0.02 -0.03 0.01 0.01 10 1 0.21 0.05 -0.02 -0.45 -0.03 0.21 0.09 0.02 -0.19 11 1 0.07 0.01 -0.03 -0.41 0.00 0.14 -0.01 -0.17 -0.06 12 6 -0.01 0.06 -0.01 0.01 -0.02 0.02 0.07 -0.01 0.02 13 1 -0.55 0.07 -0.15 0.00 -0.02 0.01 -0.17 -0.01 -0.06 14 6 0.03 -0.07 0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 15 1 0.03 -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 -- 1476.2196 1508.5704 1523.2205 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4882 1.5131 IR Inten -- 1.5100 0.0000 5.6213 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 2 1 -0.41 -0.02 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 3 1 -0.23 0.43 -0.05 -0.06 0.13 -0.02 -0.04 0.08 -0.01 4 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 6 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 7 1 0.08 0.02 -0.10 0.20 -0.03 0.44 0.16 -0.03 0.46 8 1 -0.01 -0.11 -0.04 0.02 0.46 0.13 0.00 0.47 0.13 9 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 10 1 0.08 0.02 -0.10 -0.20 0.03 -0.44 0.16 -0.03 0.46 11 1 -0.01 -0.11 -0.04 -0.02 -0.46 -0.13 0.00 0.47 0.13 12 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 14 6 0.02 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 15 1 -0.23 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 -- 1730.9565 1734.2488 3021.6956 Red. masses -- 4.4551 4.5027 1.0619 Frc consts -- 7.8647 7.9789 5.7125 IR Inten -- 0.0000 18.1430 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.12 0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 2 1 -0.31 -0.17 -0.09 0.30 0.17 0.08 0.00 -0.01 0.00 3 1 0.02 0.32 0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 4 6 -0.26 0.11 -0.07 0.27 -0.11 0.07 0.00 0.00 0.00 5 1 0.25 0.13 0.07 -0.26 -0.12 -0.07 0.00 0.02 0.00 6 6 0.04 -0.01 0.01 -0.05 0.01 -0.01 -0.01 -0.01 -0.05 7 1 -0.11 -0.01 -0.02 0.13 0.02 0.02 -0.04 0.32 0.00 8 1 0.10 0.03 0.00 -0.07 -0.03 -0.01 0.18 -0.20 0.57 9 6 -0.04 0.01 -0.01 -0.05 0.01 -0.01 0.01 0.01 0.05 10 1 0.11 0.01 0.02 0.13 0.02 0.02 0.04 -0.32 0.00 11 1 -0.10 -0.03 0.00 -0.07 -0.03 -0.01 -0.18 0.20 -0.57 12 6 0.26 -0.11 0.07 0.27 -0.11 0.07 0.00 0.00 0.00 13 1 -0.25 -0.13 -0.07 -0.26 -0.12 -0.07 0.00 -0.02 0.00 14 6 -0.22 0.12 -0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 15 1 -0.02 -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 -- 3031.3313 3060.2994 3080.3238 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7459 6.0599 6.1635 IR Inten -- 53.6393 0.0000 35.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 6 6 -0.01 -0.02 -0.05 -0.01 0.06 -0.02 0.01 -0.06 0.03 7 1 -0.04 0.38 0.01 0.06 -0.63 -0.03 -0.06 0.58 0.03 8 1 0.17 -0.19 0.54 0.09 -0.09 0.28 -0.10 0.11 -0.34 9 6 -0.01 -0.02 -0.05 0.01 -0.06 0.02 0.01 -0.06 0.03 10 1 -0.04 0.38 0.01 -0.06 0.63 0.03 -0.06 0.58 0.03 11 1 0.17 -0.19 0.54 -0.09 0.09 -0.28 -0.10 0.11 -0.34 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 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 -- 3135.9169 3136.9754 3155.4731 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2550 IR Inten -- 0.0000 56.0540 14.7184 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 0.10 0.00 0.00 0.09 0.00 0.01 -0.55 -0.01 3 1 -0.14 -0.08 -0.04 -0.14 -0.08 -0.04 0.34 0.20 0.09 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 5 1 0.01 0.67 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 0.09 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 3233.8893 3233.9163 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4822 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 2 1 -0.01 0.55 0.01 -0.02 0.43 0.01 0.02 -0.43 -0.01 3 1 -0.34 -0.20 -0.09 0.47 0.26 0.13 -0.47 -0.26 -0.13 4 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 -0.03 0.03 -0.01 0.04 0.06 0.01 0.04 0.06 0.01 15 1 0.34 0.20 0.09 -0.47 -0.26 -0.13 -0.47 -0.26 -0.13 16 1 0.01 -0.55 -0.01 0.02 -0.43 -0.01 0.02 -0.43 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 -- 110.920101351.947471372.90302 X 0.99999 0.00037 0.00538 Y -0.00006 0.99831 -0.05817 Z -0.00539 0.05817 0.99829 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78087 0.06407 0.06309 Rotational constants (GHZ): 16.27064 1.33492 1.31454 Zero-point vibrational energy 374110.3 (Joules/Mol) 89.41450 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.64 115.31 172.68 316.21 501.92 (Kelvin) 567.30 664.26 900.20 963.13 1133.47 1349.85 1350.52 1352.62 1355.02 1441.70 1487.34 1490.54 1500.24 1536.53 1731.15 1799.83 1854.35 1903.54 1926.61 1932.47 1991.42 2120.33 2123.95 2170.49 2191.57 2490.46 2495.19 4347.54 4361.40 4403.08 4431.89 4511.88 4513.40 4540.02 4540.39 4652.84 4652.88 Zero-point correction= 0.142491 (Hartree/Particle) Thermal correction to Energy= 0.149847 Thermal correction to Enthalpy= 0.150791 Thermal correction to Gibbs Free Energy= 0.110882 Sum of electronic and zero-point Energies= -234.469212 Sum of electronic and thermal Energies= -234.461856 Sum of electronic and thermal Enthalpies= -234.460912 Sum of electronic and thermal Free Energies= -234.500821 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.466 83.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.253 19.505 18.044 Vibration 1 0.599 1.967 4.078 Vibration 2 0.600 1.963 3.887 Vibration 3 0.609 1.933 3.100 Vibration 4 0.647 1.811 1.961 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.984 Vibration 7 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.995640D-51 -51.001898 -117.436209 Total V=0 0.346187D+15 14.539311 33.478000 Vib (Bot) 0.209727D-63 -63.678346 -146.624811 Vib (Bot) 1 0.283478D+01 0.452520 1.041965 Vib (Bot) 2 0.256963D+01 0.409871 0.943764 Vib (Bot) 3 0.170272D+01 0.231144 0.532229 Vib (Bot) 4 0.900117D+00 -0.045701 -0.105231 Vib (Bot) 5 0.529274D+00 -0.276319 -0.636248 Vib (Bot) 6 0.453922D+00 -0.343019 -0.789830 Vib (Bot) 7 0.367895D+00 -0.434276 -0.999958 Vib (V=0) 0.729226D+02 1.862862 4.289399 Vib (V=0) 1 0.337854D+01 0.528729 1.217444 Vib (V=0) 2 0.311783D+01 0.493852 1.137136 Vib (V=0) 3 0.227462D+01 0.356908 0.821812 Vib (V=0) 4 0.152967D+01 0.184596 0.425049 Vib (V=0) 5 0.122810D+01 0.089234 0.205469 Vib (V=0) 6 0.117531D+01 0.070153 0.161533 Vib (V=0) 7 0.112076D+01 0.049514 0.114010 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162424D+06 5.210651 11.997968 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013251 0.000014018 0.000006191 2 1 0.000002738 -0.000005219 -0.000005300 3 1 0.000009168 -0.000006725 -0.000009588 4 6 0.000019699 -0.000005309 0.000027098 5 1 -0.000008256 0.000001855 -0.000016275 6 6 -0.000014965 -0.000015365 -0.000035940 7 1 0.000001369 0.000004031 0.000008807 8 1 -0.000008509 -0.000003586 0.000002317 9 6 0.000014965 0.000015365 0.000035940 10 1 -0.000001369 -0.000004031 -0.000008807 11 1 0.000008509 0.000003586 -0.000002317 12 6 -0.000019699 0.000005309 -0.000027098 13 1 0.000008256 -0.000001855 0.000016275 14 6 0.000013251 -0.000014018 -0.000006191 15 1 -0.000009168 0.000006725 0.000009588 16 1 -0.000002738 0.000005219 0.000005300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035940 RMS 0.000013101 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 0.02996 0.03445 Eigenvalues --- 0.04584 0.04837 0.06021 0.06190 0.06673 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 0.58331 0.58568 0.69746 0.74483 Eigenvalues --- 0.81595 0.82359 0.84113 0.95198 0.96773 Eigenvalues --- 1.48125 1.48145 Angle between quadratic step and forces= 60.20 degrees. ClnCor: largest displacement from symmetrization is 1.22D-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 5.66554 -0.00001 0.00000 -0.00008 -0.00009 5.66545 Y1 -0.42547 0.00001 0.00000 0.00003 0.00005 -0.42542 Z1 0.25544 0.00001 0.00000 0.00014 0.00019 0.25563 X2 5.72827 0.00000 0.00000 -0.00018 -0.00017 5.72810 Y2 -2.48123 -0.00001 0.00000 0.00001 0.00003 -2.48119 Z2 0.22237 -0.00001 0.00000 -0.00004 0.00001 0.22238 X3 7.41415 0.00001 0.00000 0.00012 0.00011 7.41427 Y3 0.53633 -0.00001 0.00000 -0.00020 -0.00018 0.53615 Z3 0.74079 -0.00001 0.00000 -0.00011 -0.00004 0.74075 X4 3.55481 0.00002 0.00000 -0.00004 -0.00004 3.55477 Y4 0.84193 -0.00001 0.00000 0.00007 0.00008 0.84201 Z4 -0.28198 0.00003 0.00000 0.00010 0.00014 -0.28184 X5 3.58385 -0.00001 0.00000 -0.00014 -0.00014 3.58371 Y5 2.90414 0.00000 0.00000 0.00008 0.00010 2.90424 Z5 -0.22057 -0.00002 0.00000 -0.00026 -0.00023 -0.22080 X6 1.05711 -0.00001 0.00000 -0.00004 -0.00003 1.05708 Y6 -0.33747 -0.00002 0.00000 0.00003 0.00003 -0.33744 Z6 -0.95308 -0.00004 0.00000 -0.00008 -0.00007 -0.95315 X7 1.26271 0.00000 0.00000 0.00002 0.00004 1.26275 Y7 -2.39915 0.00000 0.00000 0.00005 0.00005 -2.39910 Z7 -1.06359 0.00001 0.00000 -0.00001 0.00000 -1.06359 X8 0.46034 -0.00001 0.00000 -0.00016 -0.00014 0.46020 Y8 0.30364 0.00000 0.00000 0.00009 0.00009 0.30373 Z8 -2.83767 0.00000 0.00000 0.00000 0.00000 -2.83766 X9 -1.05711 0.00001 0.00000 0.00004 0.00003 -1.05708 Y9 0.33747 0.00002 0.00000 -0.00003 -0.00003 0.33744 Z9 0.95308 0.00004 0.00000 0.00008 0.00007 0.95315 X10 -1.26271 0.00000 0.00000 -0.00002 -0.00004 -1.26275 Y10 2.39915 0.00000 0.00000 -0.00005 -0.00005 2.39910 Z10 1.06359 -0.00001 0.00000 0.00001 0.00000 1.06359 X11 -0.46034 0.00001 0.00000 0.00016 0.00014 -0.46020 Y11 -0.30364 0.00000 0.00000 -0.00009 -0.00009 -0.30373 Z11 2.83767 0.00000 0.00000 0.00000 0.00000 2.83766 X12 -3.55481 -0.00002 0.00000 0.00004 0.00004 -3.55477 Y12 -0.84193 0.00001 0.00000 -0.00007 -0.00008 -0.84201 Z12 0.28198 -0.00003 0.00000 -0.00010 -0.00014 0.28184 X13 -3.58385 0.00001 0.00000 0.00014 0.00014 -3.58371 Y13 -2.90414 0.00000 0.00000 -0.00008 -0.00010 -2.90424 Z13 0.22057 0.00002 0.00000 0.00026 0.00023 0.22080 X14 -5.66554 0.00001 0.00000 0.00008 0.00009 -5.66545 Y14 0.42547 -0.00001 0.00000 -0.00003 -0.00005 0.42542 Z14 -0.25544 -0.00001 0.00000 -0.00014 -0.00019 -0.25563 X15 -7.41415 -0.00001 0.00000 -0.00012 -0.00011 -7.41427 Y15 -0.53633 0.00001 0.00000 0.00020 0.00018 -0.53615 Z15 -0.74079 0.00001 0.00000 0.00011 0.00004 -0.74075 X16 -5.72827 0.00000 0.00000 0.00018 0.00017 -5.72810 Y16 2.48123 0.00001 0.00000 -0.00001 -0.00003 2.48119 Z16 -0.22237 0.00001 0.00000 0.00004 -0.00001 -0.22238 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.510224D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-273|Freq|RB3LYP|6-31G(d)|C6H10|AJG110|04-Mar-2013|0||# f req b3lyp/6-31g(d) geom=connectivity||diene_anti_631G_freq||0,1|C,2.99 8074,-0.225148,0.135175|H,3.031268,-1.313008,0.117672|H,3.923401,0.283 812,0.39201|C,1.881123,0.445529,-0.149215|H,1.896494,1.536804,-0.11672 |C,0.5594,-0.17858,-0.50435|H,0.668198,-1.269577,-0.562826|H,0.243603, 0.160677,-1.501628|C,-0.5594,0.17858,0.50435|H,-0.668198,1.269577,0.56 2826|H,-0.243603,-0.160677,1.501628|C,-1.881123,-0.445529,0.149215|H,- 1.896494,-1.536804,0.11672|C,-2.998074,0.225148,-0.135175|H,-3.923401, -0.283812,-0.39201|H,-3.031268,1.313008,-0.117672||Version=EM64W-G09Re vC.01|State=1-AG|HF=-234.6117028|RMSD=2.154e-009|RMSF=1.310e-005|ZeroP oint=0.1424911|Thermal=0.149847|Dipole=0.,0.,0.|DipoleDeriv=-0.142779, 0.0569089,0.0687907,0.0193372,0.102854,0.0331458,0.0470935,0.0221235,- 0.2806664,0.0476579,-0.032947,-0.0235965,0.01451,-0.1140945,-0.0038096 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Job cpu time: 0 days 0 hours 2 minutes 31.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 12:42:34 2013.