Entering Link 1 = C:\G09W\l1.exe PID= 3488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\wx610\Desktop\molecule 3\{15_frequency}.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; ----------------------------- 1,5-haxadiene(anti) frequency ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.99807 -0.22515 -0.13518 H -3.9234 0.28381 -0.39201 H -3.03127 -1.31301 -0.11767 C -1.88112 0.44553 0.14921 C -0.5594 -0.17858 0.50435 H -1.89649 1.5368 0.11672 C 0.5594 0.17858 -0.50435 H -0.2436 0.16068 1.50163 H -0.6682 -1.26958 0.56283 H 0.2436 -0.16068 -1.50163 H 0.6682 1.26958 -0.56283 C 1.88112 -0.44553 -0.14921 C 2.99807 0.22515 0.13518 H 1.89649 -1.5368 -0.11672 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 -2.998075 -0.225148 -0.135176 2 1 0 -3.923401 0.283812 -0.392010 3 1 0 -3.031268 -1.313008 -0.117672 4 6 0 -1.881123 0.445530 0.149215 5 6 0 -0.559400 -0.178579 0.504350 6 1 0 -1.896494 1.536804 0.116720 7 6 0 0.559400 0.178579 -0.504350 8 1 0 -0.243603 0.160677 1.501628 9 1 0 -0.668198 -1.269577 0.562826 10 1 0 0.243603 -0.160677 -1.501628 11 1 0 0.668198 1.269577 -0.562826 12 6 0 1.881123 -0.445530 -0.149215 13 6 0 2.998075 0.225148 0.135176 14 1 0 1.896494 -1.536804 -0.116720 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 1.086846 0.000000 3 H 1.088507 1.849594 0.000000 4 C 1.333517 2.118957 2.118140 0.000000 5 C 2.521566 3.511947 2.789977 1.504189 0.000000 6 H 2.093181 2.436626 3.076375 1.091866 2.209212 7 C 3.599293 4.485443 3.907333 2.540583 1.548145 8 H 3.227244 4.140283 3.544708 2.142810 1.099721 9 H 2.646953 3.731096 2.459484 2.140993 1.097967 10 H 3.518497 4.335060 3.737376 2.758120 2.160806 11 H 3.982291 4.699329 4.533647 2.772200 2.177847 12 C 4.884192 5.855202 4.988496 3.877826 2.540583 13 C 6.019108 6.941772 6.227586 4.884192 3.599293 14 H 5.067305 6.104228 4.932841 4.274430 2.874355 15 H 6.941772 7.906275 7.048861 5.855202 4.485443 16 H 6.227586 7.048861 6.611028 4.988496 3.907333 6 7 8 9 10 6 H 0.000000 7 C 2.874355 0.000000 8 H 2.558075 2.160806 0.000000 9 H 3.095722 2.177847 1.762741 0.000000 10 H 3.174981 1.099721 3.059443 2.514560 0.000000 11 H 2.666615 1.097967 2.514560 3.082263 1.762741 12 C 4.274430 1.504189 2.758120 2.772200 2.142810 13 C 5.067305 2.521566 3.518497 3.982291 3.227244 14 H 4.887567 2.209212 3.174981 2.666615 2.558075 15 H 6.104228 3.511947 4.335060 4.699329 4.140283 16 H 4.932841 2.789977 3.737376 4.533647 3.544708 11 12 13 14 15 11 H 0.000000 12 C 2.140993 0.000000 13 C 2.646953 1.333517 0.000000 14 H 3.095722 1.091866 2.093181 0.000000 15 H 3.731096 2.118957 1.086846 2.436626 0.000000 16 H 2.459484 2.118140 1.088507 3.076375 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 -2.998075 -0.225148 -0.135176 2 1 0 -3.923401 0.283812 -0.392010 3 1 0 -3.031268 -1.313008 -0.117672 4 6 0 -1.881123 0.445530 0.149215 5 6 0 -0.559400 -0.178579 0.504350 6 1 0 -1.896494 1.536804 0.116720 7 6 0 0.559400 0.178579 -0.504350 8 1 0 -0.243603 0.160677 1.501628 9 1 0 -0.668198 -1.269577 0.562826 10 1 0 0.243603 -0.160677 -1.501628 11 1 0 0.668198 1.269577 -0.562826 12 6 0 1.881123 -0.445530 -0.149215 13 6 0 2.998075 0.225148 0.135176 14 1 0 1.896494 -1.536804 -0.116720 15 1 0 3.923401 -0.283812 0.392010 16 1 0 3.031268 1.313008 0.117672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706335 1.3349194 1.3145437 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 211.4885980973 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= 7.26D-11 9.65D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.13D-13 4.80D-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 0.37743 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 1.30465 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 0.365378 0.368722 0.684998 -0.032351 -0.047490 2 H 0.365378 0.568443 -0.043775 -0.024702 0.004904 -0.008201 3 H 0.368722 -0.043775 0.574895 -0.035273 -0.012410 0.006120 4 C 0.684998 -0.024702 -0.035273 4.770363 0.388354 0.367102 5 C -0.032351 0.004904 -0.012410 0.388354 5.054573 -0.056889 6 H -0.047490 -0.008201 0.006120 0.367102 -0.056889 0.610139 7 C -0.001603 -0.000103 0.000191 -0.041045 0.351923 -0.002103 8 H 0.000825 -0.000207 0.000154 -0.032383 0.363102 -0.001959 9 H -0.006777 0.000054 0.007090 -0.037936 0.367797 0.005400 10 H 0.001655 -0.000051 0.000066 0.000499 -0.043998 -0.000168 11 H 0.000082 0.000005 0.000020 -0.002063 -0.038447 0.004040 12 C -0.000045 0.000002 -0.000008 0.003961 -0.041045 0.000030 13 C -0.000001 0.000000 0.000000 -0.000045 -0.001603 0.000000 14 H 0.000000 0.000000 0.000000 0.000030 -0.002103 0.000006 15 H 0.000000 0.000000 0.000000 0.000002 -0.000103 0.000000 16 H 0.000000 0.000000 0.000000 -0.000008 0.000191 0.000000 7 8 9 10 11 12 1 C -0.001603 0.000825 -0.006777 0.001655 0.000082 -0.000045 2 H -0.000103 -0.000207 0.000054 -0.000051 0.000005 0.000002 3 H 0.000191 0.000154 0.007090 0.000066 0.000020 -0.000008 4 C -0.041045 -0.032383 -0.037936 0.000499 -0.002063 0.003961 5 C 0.351923 0.363102 0.367797 -0.043998 -0.038447 -0.041045 6 H -0.002103 -0.001959 0.005400 -0.000168 0.004040 0.000030 7 C 5.054573 -0.043998 -0.038447 0.363102 0.367797 0.388354 8 H -0.043998 0.596267 -0.035492 0.006300 -0.004591 0.000499 9 H -0.038447 -0.035492 0.597700 -0.004591 0.005352 -0.002063 10 H 0.363102 0.006300 -0.004591 0.596267 -0.035492 -0.032383 11 H 0.367797 -0.004591 0.005352 -0.035492 0.597700 -0.037936 12 C 0.388354 0.000499 -0.002063 -0.032383 -0.037936 4.770363 13 C -0.032351 0.001655 0.000082 0.000825 -0.006777 0.684998 14 H -0.056889 -0.000168 0.004040 -0.001959 0.005400 0.367102 15 H 0.004904 -0.000051 0.000005 -0.000207 0.000054 -0.024702 16 H -0.012410 0.000066 0.000020 0.000154 0.007090 -0.035273 13 14 15 16 1 C -0.000001 0.000000 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 -0.000045 0.000030 0.000002 -0.000008 5 C -0.001603 -0.002103 -0.000103 0.000191 6 H 0.000000 0.000006 0.000000 0.000000 7 C -0.032351 -0.056889 0.004904 -0.012410 8 H 0.001655 -0.000168 -0.000051 0.000066 9 H 0.000082 0.004040 0.000005 0.000020 10 H 0.000825 -0.001959 -0.000207 0.000154 11 H -0.006777 0.005400 0.000054 0.007090 12 C 0.684998 0.367102 -0.024702 -0.035273 13 C 5.007037 -0.047490 0.365378 0.368722 14 H -0.047490 0.610139 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568443 -0.043775 16 H 0.368722 0.006120 -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 C -0.301896 6 H 0.123974 7 C -0.301896 8 H 0.149982 9 H 0.137767 10 H 0.149982 11 H 0.137767 12 C -0.041853 13 C -0.340432 14 H 0.123974 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 0.082120 5 C -0.014148 7 C -0.014148 12 C 0.082120 13 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 0.013846 3 H 0.017942 4 C 0.069931 5 C 0.103700 6 H -0.013611 7 C 0.103700 8 H -0.043759 9 H -0.041185 10 H -0.043759 11 H -0.041185 12 C 0.069931 13 C -0.106864 14 H -0.013611 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 -0.075076 2 H 0.000000 3 H 0.000000 4 C 0.056320 5 C 0.018757 6 H 0.000000 7 C 0.018757 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.056320 13 C -0.075076 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1821 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= -84.2134 XXXY= -8.1881 XXXZ= 27.9267 YYYX= -0.5153 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= 2.114885980973D+02 E-N=-9.649438573825D+02 KE= 2.322230942507D+02 Symmetry AG KE= 1.176805828230D+02 Symmetry AU KE= 1.145425114277D+02 Exact polarizability: 93.120 8.572 58.950 9.524 1.164 37.812 Approx polarizability: 117.151 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 --- -18.6345 -11.7126 -0.0007 -0.0006 0.0008 1.8423 Low frequencies --- 72.7326 80.1452 120.0243 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 -- 72.7326 80.1452 120.0200 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 -0.07 -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 -0.02 -0.27 4 6 0.02 0.00 -0.10 0.05 0.00 0.05 0.03 0.04 0.13 5 6 0.04 0.01 -0.13 -0.01 -0.18 -0.05 0.06 0.09 0.10 6 1 0.07 -0.01 -0.32 0.19 0.01 0.17 -0.06 0.04 0.28 7 6 0.04 0.01 -0.13 -0.01 -0.18 -0.05 -0.06 -0.09 -0.10 8 1 0.05 0.03 -0.14 0.05 -0.30 -0.03 0.19 0.25 0.00 9 1 0.04 0.01 -0.10 -0.11 -0.18 -0.15 0.06 0.10 0.29 10 1 0.05 0.03 -0.14 0.05 -0.30 -0.03 -0.19 -0.25 0.00 11 1 0.04 0.01 -0.10 -0.11 -0.18 -0.15 -0.06 -0.10 -0.29 12 6 0.02 0.00 -0.10 0.05 0.00 0.05 -0.03 -0.04 -0.13 13 6 -0.05 -0.01 0.22 -0.04 0.18 0.01 -0.13 0.02 0.10 14 1 0.07 -0.01 -0.32 0.19 0.01 0.17 0.06 -0.04 -0.28 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 -- 219.7736 348.8494 394.2926 Red. masses -- 1.7686 2.4945 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 -0.08 -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 6 0.02 0.04 -0.13 0.07 -0.08 0.01 -0.06 0.03 -0.08 6 1 -0.17 0.03 0.41 0.29 -0.01 -0.29 -0.12 0.15 0.09 7 6 0.02 0.04 -0.13 -0.07 0.08 -0.01 0.06 -0.03 0.08 8 1 0.10 -0.05 -0.13 0.11 -0.22 0.04 -0.09 -0.17 0.00 9 1 0.03 0.03 -0.21 0.05 -0.09 -0.16 -0.23 0.04 -0.24 10 1 0.10 -0.05 -0.13 -0.11 0.22 -0.04 0.09 0.17 0.00 11 1 0.03 0.03 -0.21 -0.05 0.09 0.16 0.23 -0.04 0.24 12 6 -0.04 0.02 0.10 -0.17 0.01 0.04 0.03 -0.15 0.02 13 6 0.01 -0.04 0.03 -0.16 -0.01 -0.02 -0.08 0.05 -0.04 14 1 -0.17 0.03 0.41 -0.29 0.01 0.29 0.12 -0.15 -0.09 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 -- 461.6839 625.6699 669.4080 Red. masses -- 1.9584 1.5572 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8941 0.0000 20.0232 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 6 0.10 0.06 0.00 -0.03 -0.01 0.04 -0.03 -0.03 0.05 6 1 -0.04 -0.13 0.10 -0.03 0.03 -0.23 -0.01 0.02 0.21 7 6 0.10 0.06 0.00 0.03 0.01 -0.04 -0.03 -0.03 0.05 8 1 0.06 0.27 -0.05 0.09 -0.18 0.06 -0.18 0.13 0.04 9 1 0.29 0.05 0.18 -0.11 -0.01 -0.11 -0.06 -0.02 0.20 10 1 0.06 0.27 -0.05 -0.09 0.18 -0.06 -0.18 0.13 0.04 11 1 0.29 0.05 0.18 0.11 0.01 0.11 -0.06 -0.02 0.20 12 6 0.00 -0.13 0.01 0.08 -0.04 -0.11 0.04 0.01 -0.12 13 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 14 1 -0.04 -0.13 0.10 0.03 -0.03 0.23 -0.01 0.02 0.21 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 -- 787.7998 938.1933 938.6555 Red. masses -- 1.2182 2.0455 1.3482 Frc consts -- 0.4455 1.0608 0.6999 IR Inten -- 4.0255 8.9021 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 6 0.04 0.05 0.05 0.14 -0.06 0.04 0.01 -0.03 0.02 6 1 -0.09 -0.01 0.00 0.04 0.07 0.02 0.05 0.01 0.00 7 6 0.04 0.05 0.05 0.14 -0.06 0.04 -0.01 0.03 -0.02 8 1 -0.16 -0.39 0.26 0.16 -0.07 0.04 0.02 0.00 0.01 9 1 0.05 0.02 -0.46 0.18 -0.07 0.04 0.05 -0.03 0.04 10 1 -0.16 -0.39 0.26 0.16 -0.07 0.04 -0.02 0.00 -0.01 11 1 0.05 0.02 -0.46 0.18 -0.07 0.04 -0.05 0.03 -0.04 12 6 0.01 -0.01 -0.04 -0.06 0.06 -0.04 0.02 -0.01 -0.02 13 6 -0.02 -0.01 0.00 -0.11 0.03 0.02 -0.01 -0.01 0.11 14 1 -0.09 -0.01 0.00 0.04 0.07 0.02 -0.05 -0.01 0.00 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 -- 940.1166 941.7856 1002.0336 Red. masses -- 1.4020 1.4225 1.8519 Frc consts -- 0.7301 0.7434 1.0956 IR Inten -- 64.7200 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 6 -0.04 0.02 -0.01 0.00 0.10 -0.04 -0.15 -0.03 -0.08 6 1 -0.02 -0.02 0.01 -0.23 -0.03 -0.07 0.14 -0.04 0.21 7 6 -0.04 0.02 -0.01 0.00 -0.10 0.04 0.15 0.03 0.08 8 1 -0.06 0.02 0.00 0.04 -0.11 0.01 -0.38 0.30 -0.11 9 1 -0.05 0.02 -0.02 -0.19 0.10 -0.19 -0.03 -0.02 0.22 10 1 -0.06 0.02 0.00 -0.04 0.11 -0.01 0.38 -0.30 0.11 11 1 -0.05 0.02 -0.02 0.19 -0.10 0.19 0.03 0.02 -0.22 12 6 0.03 -0.02 -0.03 -0.02 0.02 -0.03 -0.02 0.04 -0.06 13 6 0.00 -0.01 0.12 -0.06 0.05 0.02 -0.06 -0.01 0.00 14 1 -0.02 -0.02 0.01 0.23 0.03 0.07 -0.14 0.04 -0.21 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 1035.9776 1042.7207 Red. masses -- 2.5065 1.0877 1.3180 Frc consts -- 1.5782 0.6878 0.8443 IR Inten -- 0.0000 19.7409 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 0.10 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 6 -0.15 -0.05 0.20 0.01 0.00 0.01 0.00 0.00 0.07 6 1 0.03 -0.02 -0.22 0.05 0.00 -0.54 -0.20 0.02 0.55 7 6 0.15 0.05 -0.20 0.01 0.00 0.01 0.00 0.00 -0.07 8 1 -0.15 -0.16 0.24 0.11 -0.05 -0.01 0.03 -0.09 0.09 9 1 -0.35 -0.04 0.11 -0.08 0.01 0.03 -0.05 -0.01 -0.06 10 1 0.15 0.16 -0.24 0.11 -0.05 -0.01 -0.03 0.09 -0.09 11 1 0.35 0.04 -0.11 -0.08 0.01 0.03 0.05 0.01 0.06 12 6 -0.02 0.01 0.02 -0.02 0.02 0.05 -0.02 -0.01 0.09 13 6 -0.03 0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 14 1 -0.03 0.02 0.22 0.05 0.00 -0.54 0.20 -0.02 -0.55 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 -- 1067.9425 1203.2116 1250.9472 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3061 IR Inten -- 9.5818 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 -0.13 -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 6 -0.06 0.04 -0.02 0.02 -0.15 -0.01 -0.03 0.07 0.02 6 1 0.40 -0.07 -0.08 -0.29 0.12 -0.07 0.07 -0.08 0.07 7 6 -0.06 0.04 -0.02 -0.02 0.15 0.01 -0.03 0.07 0.02 8 1 -0.30 0.06 0.04 0.07 0.14 -0.12 0.45 -0.11 -0.07 9 1 0.27 0.00 -0.13 0.24 -0.15 0.27 -0.42 0.10 -0.04 10 1 -0.30 0.06 0.04 -0.07 -0.14 0.12 0.45 -0.11 -0.07 11 1 0.27 0.00 -0.13 -0.24 0.15 -0.27 -0.42 0.10 -0.04 12 6 0.02 -0.07 0.04 0.06 -0.13 0.02 0.06 -0.08 -0.02 13 6 -0.01 0.05 -0.01 -0.05 0.05 -0.01 -0.04 0.03 -0.01 14 1 0.40 -0.07 -0.08 0.29 -0.12 0.07 0.07 -0.08 0.07 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 -- 1288.8405 1323.0247 1339.0613 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 0.06 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 0.06 0.07 4 6 -0.02 0.03 -0.04 -0.02 -0.01 0.01 0.02 -0.06 0.00 5 6 -0.08 0.00 0.04 0.03 0.02 0.03 -0.01 -0.04 -0.02 6 1 0.18 0.03 0.07 -0.26 -0.02 -0.10 -0.53 -0.08 -0.13 7 6 -0.08 0.00 0.04 -0.03 -0.02 -0.03 0.01 0.04 0.02 8 1 0.44 -0.04 -0.11 -0.45 -0.02 0.20 0.18 0.03 -0.11 9 1 0.45 -0.06 -0.13 0.35 -0.02 -0.15 -0.22 -0.01 0.14 10 1 0.44 -0.04 -0.11 0.45 0.02 -0.20 -0.18 -0.03 0.11 11 1 0.45 -0.06 -0.13 -0.35 0.02 0.15 0.22 0.01 -0.14 12 6 -0.02 0.03 -0.04 0.02 0.01 -0.01 -0.02 0.06 0.00 13 6 0.01 -0.03 0.01 -0.02 -0.03 0.00 -0.01 -0.07 0.00 14 1 0.18 0.03 0.07 0.26 0.02 0.10 0.53 0.08 0.13 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 -- 1343.1336 1384.1097 1473.7069 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 -0.03 -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 6 0.03 0.02 -0.01 0.12 -0.03 -0.02 0.03 0.01 -0.01 6 1 0.55 0.07 0.15 0.00 0.02 0.01 0.17 -0.01 0.06 7 6 0.03 0.02 -0.01 -0.12 0.03 0.02 -0.03 -0.01 0.01 8 1 -0.07 0.01 0.03 -0.41 0.00 0.14 0.01 -0.17 0.06 9 1 -0.21 0.05 0.02 -0.45 0.03 0.21 -0.09 0.02 0.19 10 1 -0.07 0.01 0.03 0.41 0.00 -0.14 -0.01 0.17 -0.06 11 1 -0.21 0.05 0.02 0.45 -0.03 -0.21 0.09 -0.02 -0.19 12 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 0.07 0.01 0.02 13 6 -0.03 -0.07 -0.01 0.01 0.01 0.00 0.01 0.02 0.00 14 1 0.55 0.07 0.15 0.00 -0.02 -0.01 -0.17 0.01 -0.06 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 -- 1476.2188 1508.5705 1523.2206 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 -0.23 -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 6 -0.03 -0.01 0.01 -0.03 0.04 -0.04 0.02 -0.04 0.05 6 1 -0.20 0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 -0.02 7 6 -0.03 -0.01 0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 8 1 -0.01 0.11 -0.04 0.02 -0.46 0.13 0.00 0.47 -0.13 9 1 0.08 -0.02 -0.10 0.20 0.03 0.44 -0.16 -0.03 -0.46 10 1 -0.01 0.11 -0.04 -0.02 0.46 -0.13 0.00 0.47 -0.13 11 1 0.08 -0.02 -0.10 -0.20 -0.03 -0.44 -0.16 -0.03 -0.46 12 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 1 -0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -0.02 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 -- 1730.9528 1734.2452 3021.6945 Red. masses -- 4.4551 4.5026 1.0619 Frc consts -- 7.8646 7.9788 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 0.02 -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 6 0.04 0.01 0.01 -0.05 -0.01 -0.01 -0.01 0.01 -0.05 6 1 0.25 -0.13 0.07 -0.26 0.12 -0.07 0.00 -0.02 0.00 7 6 -0.04 -0.01 -0.01 -0.05 -0.01 -0.01 0.01 -0.01 0.05 8 1 0.10 -0.03 0.00 -0.07 0.03 -0.01 0.18 0.20 0.57 9 1 -0.11 0.01 -0.02 0.13 -0.02 0.02 -0.04 -0.32 0.00 10 1 -0.10 0.03 0.00 -0.07 0.03 -0.01 -0.18 -0.20 -0.57 11 1 0.11 -0.01 0.02 0.13 -0.02 0.02 0.04 0.32 0.00 12 6 0.26 0.11 0.07 0.27 0.11 0.07 0.00 0.00 0.00 13 6 -0.22 -0.12 -0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 14 1 -0.25 0.13 -0.07 -0.26 0.12 -0.07 0.00 0.02 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 -- 3031.3300 3060.2975 3080.3223 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7459 6.0599 6.1635 IR Inten -- 53.6392 0.0000 35.8426 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 6 -0.01 0.02 -0.05 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 6 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 7 6 -0.01 0.02 -0.05 0.01 0.06 0.02 -0.01 -0.06 -0.03 8 1 0.17 0.19 0.54 0.09 0.09 0.28 0.10 0.11 0.34 9 1 -0.04 -0.38 0.01 0.06 0.63 -0.03 0.06 0.58 -0.03 10 1 0.17 0.19 0.54 -0.09 -0.09 -0.28 0.10 0.11 0.34 11 1 -0.04 -0.38 0.01 -0.06 -0.63 0.03 0.06 0.58 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 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 -- 3135.9209 3136.9794 3155.4733 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2550 IR Inten -- 0.0000 56.0535 14.7173 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 0.09 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.67 -0.02 -0.01 0.67 -0.02 0.00 -0.16 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 9 1 0.00 0.04 0.00 0.01 0.10 -0.01 0.00 -0.01 0.00 10 1 -0.01 -0.01 -0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 11 1 0.00 -0.04 0.00 0.01 0.10 -0.01 0.00 -0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 14 1 0.01 -0.67 0.02 -0.01 0.67 -0.02 0.00 -0.16 0.00 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 -- 3155.7322 3233.8916 3233.9185 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4819 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 -0.09 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.03 -0.03 -0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 14 1 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 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 -0.42 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 110.920161351.947701372.90322 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): 16.27063 1.33492 1.31454 Zero-point vibrational energy 374110.3 (Joules/Mol) 89.41451 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.65 115.31 172.68 316.20 501.92 (Kelvin) 567.30 664.26 900.20 963.13 1133.47 1349.85 1350.51 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 2490.45 2495.19 4347.54 4361.40 4403.08 4431.89 4511.89 4513.41 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 0.995541D-51 -51.001941 -117.436309 Total V=0 0.346154D+15 14.539269 33.477904 Vib (Bot) 0.209706D-63 -63.678390 -146.624911 Vib (Bot) 1 0.283456D+01 0.452486 1.041887 Vib (Bot) 2 0.256957D+01 0.409861 0.943740 Vib (Bot) 3 0.170269D+01 0.231135 0.532208 Vib (Bot) 4 0.900120D+00 -0.045700 -0.105228 Vib (Bot) 5 0.529275D+00 -0.276319 -0.636248 Vib (Bot) 6 0.453921D+00 -0.343019 -0.789832 Vib (Bot) 7 0.367895D+00 -0.434277 -0.999959 Vib (V=0) 0.729156D+02 1.862820 4.289302 Vib (V=0) 1 0.337832D+01 0.528701 1.217379 Vib (V=0) 2 0.311777D+01 0.493844 1.137117 Vib (V=0) 3 0.227458D+01 0.356902 0.821797 Vib (V=0) 4 0.152967D+01 0.184597 0.425050 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 0.114009 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162425D+06 5.210652 11.997969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014555 0.000014308 -0.000005757 2 1 -0.000009396 -0.000006640 0.000009488 3 1 -0.000002815 -0.000005071 0.000005246 4 6 -0.000020662 -0.000006039 -0.000027318 5 6 0.000014860 -0.000015731 0.000035897 6 1 0.000008231 0.000002146 0.000016260 7 6 -0.000014860 0.000015731 -0.000035897 8 1 0.000008500 -0.000003566 -0.000002425 9 1 -0.000001370 0.000004144 -0.000008753 10 1 -0.000008500 0.000003566 0.000002425 11 1 0.000001370 -0.000004144 0.000008753 12 6 0.000020662 0.000006039 0.000027318 13 6 -0.000014555 -0.000014308 0.000005757 14 1 -0.000008231 -0.000002146 -0.000016260 15 1 0.000009396 0.000006640 -0.000009488 16 1 0.000002815 0.000005071 -0.000005246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035897 RMS 0.000013265 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 0.69747 0.74483 Eigenvalues --- 0.81595 0.82359 0.84113 0.95198 0.96773 Eigenvalues --- 1.48124 1.48145 Angle between quadratic step and forces= 60.58 degrees. ClnCor: largest displacement from symmetrization is 1.16D-11 for atom 15. 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 0.00009 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 -7.41415 -0.00001 0.00000 -0.00012 -0.00011 -7.41427 Y2 0.53633 -0.00001 0.00000 -0.00020 -0.00018 0.53615 Z2 -0.74079 0.00001 0.00000 0.00011 0.00004 -0.74075 X3 -5.72827 0.00000 0.00000 0.00018 0.00017 -5.72810 Y3 -2.48123 -0.00001 0.00000 0.00001 0.00003 -2.48119 Z3 -0.22237 0.00001 0.00000 0.00004 -0.00001 -0.22238 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 -1.05711 0.00001 0.00000 0.00004 0.00003 -1.05708 Y5 -0.33747 -0.00002 0.00000 0.00003 0.00003 -0.33744 Z5 0.95308 0.00004 0.00000 0.00008 0.00007 0.95315 X6 -3.58385 0.00001 0.00000 0.00014 0.00014 -3.58371 Y6 2.90414 0.00000 0.00000 0.00008 0.00010 2.90424 Z6 0.22057 0.00002 0.00000 0.00026 0.00023 0.22080 X7 1.05711 -0.00001 0.00000 -0.00004 -0.00003 1.05708 Y7 0.33747 0.00002 0.00000 -0.00003 -0.00003 0.33744 Z7 -0.95308 -0.00004 0.00000 -0.00008 -0.00007 -0.95315 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 -1.26271 0.00000 0.00000 -0.00002 -0.00004 -1.26275 Y9 -2.39915 0.00000 0.00000 0.00005 0.00005 -2.39910 Z9 1.06359 -0.00001 0.00000 0.00001 0.00000 1.06359 X10 0.46034 -0.00001 0.00000 -0.00016 -0.00014 0.46020 Y10 -0.30364 0.00000 0.00000 -0.00009 -0.00009 -0.30373 Z10 -2.83767 0.00000 0.00000 0.00000 0.00000 -2.83766 X11 1.26271 0.00000 0.00000 0.00002 0.00004 1.26275 Y11 2.39915 0.00000 0.00000 -0.00005 -0.00005 2.39910 Z11 -1.06359 0.00001 0.00000 -0.00001 0.00000 -1.06359 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 5.66554 -0.00001 0.00000 -0.00009 -0.00009 5.66545 Y13 0.42547 -0.00001 0.00000 -0.00003 -0.00005 0.42542 Z13 0.25544 0.00001 0.00000 0.00014 0.00019 0.25563 X14 3.58385 -0.00001 0.00000 -0.00014 -0.00014 3.58371 Y14 -2.90414 0.00000 0.00000 -0.00008 -0.00010 -2.90424 Z14 -0.22057 -0.00002 0.00000 -0.00026 -0.00023 -0.22080 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=-1.509242D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP68|Freq|RB3LYP|6-31G(d)|C6H10|WX610|23-Oct-2012|0||# freq b3lyp/6-31g(d) geom=connectivity||1,5-haxadiene(anti) frequency|| 0,1|C,-2.99807458,-0.22514771,-0.1351756|H,-3.92340114,0.28381242,-0.3 9201013|H,-3.03126787,-1.31300791,-0.1176716|C,-1.8811227,0.44552959,0 .14921492|C,-0.55939988,-0.17857943,0.50435023|H,-1.89649361,1.5368041 4,0.11671974|C,0.55939988,0.17857943,-0.50435023|H,-0.24360269,0.16067 709,1.50162846|H,-0.66819831,-1.26957662,0.56282586|H,0.24360269,-0.16 067709,-1.50162846|H,0.66819831,1.26957662,-0.56282586|C,1.8811227,-0. 44552959,-0.14921492|C,2.99807458,0.22514771,0.1351756|H,1.89649361,-1 .53680414,-0.11671974|H,3.92340114,-0.28381242,0.39201013|H,3.03126787 ,1.31300791,0.1176716||Version=EM64W-G09RevC.01|State=1-AG|HF=-234.611 7028|RMSD=2.154e-009|RMSF=1.327e-005|ZeroPoint=0.1424911|Thermal=0.149 847|Dipole=0.,0.,0.|DipoleDeriv=-0.1427795,-0.0569087,0.0687906,-0.019 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THOMAS A. EDISON Job cpu time: 0 days 0 hours 2 minutes 58.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 13:17:29 2012.