Entering Link 1 = C:\G09W\l1.exe PID= 4964. 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 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\1-5HEXADIENE_CIB_fr eq --------------------------------------- # 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: 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 -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 C -2.99807 -0.22515 0.13518 H -3.03127 -1.31301 0.11767 H -3.9234 0.28381 0.39201 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 -0.559400 -0.178579 -0.504350 2 1 0 -0.668198 -1.269576 -0.562827 3 1 0 -0.243603 0.160678 -1.501628 4 6 0 0.559400 0.178579 0.504350 5 1 0 0.668198 1.269576 0.562827 6 1 0 0.243603 -0.160678 1.501628 7 6 0 1.881123 -0.445530 0.149215 8 1 0 1.896493 -1.536804 0.116719 9 6 0 -1.881123 0.445530 -0.149215 10 1 0 -1.896493 1.536804 -0.116719 11 6 0 2.998074 0.225148 -0.135175 12 1 0 3.923401 -0.283812 -0.392010 13 1 0 3.031268 1.313008 -0.117670 14 6 0 -2.998074 -0.225148 0.135175 15 1 0 -3.031268 -1.313008 0.117670 16 1 0 -3.923401 0.283812 0.392010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099721 1.762741 0.000000 4 C 1.548144 2.177847 2.160806 0.000000 5 H 2.177847 3.082263 2.514560 1.097967 0.000000 6 H 2.160806 2.514560 3.059442 1.099721 1.762741 7 C 2.540583 2.772200 2.758121 1.504189 2.140993 8 H 2.874354 2.666615 3.174981 2.209211 3.095721 9 C 1.504189 2.140993 2.142810 2.540583 2.772200 10 H 2.209211 3.095721 2.558074 2.874354 2.666615 11 C 3.599293 3.982290 3.518497 2.521565 2.646953 12 H 4.485443 4.699329 4.335060 3.511947 3.731096 13 H 3.907333 4.533647 3.737377 2.789977 2.459484 14 C 2.521565 2.646953 3.227243 3.599293 3.982290 15 H 2.789977 2.459484 3.544708 3.907333 4.533647 16 H 3.511947 3.731096 4.140283 4.485443 4.699329 6 7 8 9 10 6 H 0.000000 7 C 2.142810 0.000000 8 H 2.558074 1.091866 0.000000 9 C 2.758121 3.877827 4.274430 0.000000 10 H 3.174981 4.274430 4.887566 1.091866 0.000000 11 C 3.227243 1.333516 2.093181 4.884192 5.067304 12 H 4.140283 2.118956 2.436627 5.855202 6.104228 13 H 3.544708 2.118140 3.076375 4.988497 4.932840 14 C 3.518497 4.884192 5.067304 1.333516 2.093181 15 H 3.737377 4.988497 4.932840 2.118140 3.076375 16 H 4.335060 5.855202 6.104228 2.118956 2.436627 11 12 13 14 15 11 C 0.000000 12 H 1.086846 0.000000 13 H 1.088507 1.849594 0.000000 14 C 6.019107 6.941771 6.227585 0.000000 15 H 6.227585 7.048861 6.611028 1.088507 0.000000 16 H 6.941771 7.906275 7.048861 1.086846 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 -0.559400 -0.178579 -0.504350 2 1 0 -0.668198 -1.269576 -0.562827 3 1 0 -0.243603 0.160678 -1.501628 4 6 0 0.559400 0.178579 0.504350 5 1 0 0.668198 1.269576 0.562827 6 1 0 0.243603 -0.160678 1.501628 7 6 0 1.881123 -0.445530 0.149215 8 1 0 1.896493 -1.536804 0.116719 9 6 0 -1.881123 0.445530 -0.149215 10 1 0 -1.896493 1.536804 -0.116719 11 6 0 2.998074 0.225148 -0.135175 12 1 0 3.923401 -0.283812 -0.392010 13 1 0 3.031268 1.313008 -0.117670 14 6 0 -2.998074 -0.225148 0.135175 15 1 0 -3.031268 -1.313008 0.117670 16 1 0 -3.923401 0.283812 0.392010 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706368 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 211.4886223839 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= 1.18D+01 8.55D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.87D-01 1.40D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.73D-03 1.06D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D-05 4.13D-04. 22 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.20D-08 1.63D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.47D-11 5.01D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.96D-14 2.16D-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 0.37744 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 5.054573 0.367797 0.363102 0.351923 -0.038447 -0.043999 2 H 0.367797 0.597700 -0.035492 -0.038447 0.005352 -0.004591 3 H 0.363102 -0.035492 0.596268 -0.043999 -0.004591 0.006300 4 C 0.351923 -0.038447 -0.043999 5.054573 0.367797 0.363102 5 H -0.038447 0.005352 -0.004591 0.367797 0.597700 -0.035492 6 H -0.043999 -0.004591 0.006300 0.363102 -0.035492 0.596268 7 C -0.041045 -0.002063 0.000499 0.388355 -0.037936 -0.032383 8 H -0.002103 0.004040 -0.000168 -0.056889 0.005400 -0.001959 9 C 0.388355 -0.037936 -0.032383 -0.041045 -0.002063 0.000499 10 H -0.056889 0.005400 -0.001959 -0.002103 0.004040 -0.000168 11 C -0.001603 0.000082 0.001655 -0.032351 -0.006777 0.000825 12 H -0.000103 0.000005 -0.000051 0.004904 0.000054 -0.000207 13 H 0.000191 0.000020 0.000066 -0.012410 0.007090 0.000154 14 C -0.032351 -0.006777 0.000825 -0.001603 0.000082 0.001655 15 H -0.012410 0.007090 0.000154 0.000191 0.000020 0.000066 16 H 0.004904 0.000054 -0.000207 -0.000103 0.000005 -0.000051 7 8 9 10 11 12 1 C -0.041045 -0.002103 0.388355 -0.056889 -0.001603 -0.000103 2 H -0.002063 0.004040 -0.037936 0.005400 0.000082 0.000005 3 H 0.000499 -0.000168 -0.032383 -0.001959 0.001655 -0.000051 4 C 0.388355 -0.056889 -0.041045 -0.002103 -0.032351 0.004904 5 H -0.037936 0.005400 -0.002063 0.004040 -0.006777 0.000054 6 H -0.032383 -0.001959 0.000499 -0.000168 0.000825 -0.000207 7 C 4.770363 0.367102 0.003961 0.000030 0.684998 -0.024702 8 H 0.367102 0.610139 0.000030 0.000006 -0.047489 -0.008201 9 C 0.003961 0.000030 4.770363 0.367102 -0.000045 0.000002 10 H 0.000030 0.000006 0.367102 0.610139 0.000000 0.000000 11 C 0.684998 -0.047489 -0.000045 0.000000 5.007037 0.365378 12 H -0.024702 -0.008201 0.000002 0.000000 0.365378 0.568443 13 H -0.035273 0.006120 -0.000008 0.000000 0.368722 -0.043775 14 C -0.000045 0.000000 0.684998 -0.047489 -0.000001 0.000000 15 H -0.000008 0.000000 -0.035273 0.006120 0.000000 0.000000 16 H 0.000002 0.000000 -0.024702 -0.008201 0.000000 0.000000 13 14 15 16 1 C 0.000191 -0.032351 -0.012410 0.004904 2 H 0.000020 -0.006777 0.007090 0.000054 3 H 0.000066 0.000825 0.000154 -0.000207 4 C -0.012410 -0.001603 0.000191 -0.000103 5 H 0.007090 0.000082 0.000020 0.000005 6 H 0.000154 0.001655 0.000066 -0.000051 7 C -0.035273 -0.000045 -0.000008 0.000002 8 H 0.006120 0.000000 0.000000 0.000000 9 C -0.000008 0.684998 -0.035273 -0.024702 10 H 0.000000 -0.047489 0.006120 -0.008201 11 C 0.368722 -0.000001 0.000000 0.000000 12 H -0.043775 0.000000 0.000000 0.000000 13 H 0.574895 0.000000 0.000000 0.000000 14 C 0.000000 5.007037 0.368722 0.365378 15 H 0.000000 0.368722 0.574895 -0.043775 16 H 0.000000 0.365378 -0.043775 0.568443 Mulliken atomic charges: 1 1 C -0.301896 2 H 0.137767 3 H 0.149982 4 C -0.301896 5 H 0.137767 6 H 0.149982 7 C -0.041853 8 H 0.123974 9 C -0.041853 10 H 0.123974 11 C -0.340432 12 H 0.138252 13 H 0.134207 14 C -0.340432 15 H 0.134207 16 H 0.138252 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 4 C -0.014148 7 C 0.082121 9 C 0.082121 11 C -0.067973 14 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103700 2 H -0.041185 3 H -0.043759 4 C 0.103700 5 H -0.041185 6 H -0.043759 7 C 0.069931 8 H -0.013611 9 C 0.069931 10 H -0.013611 11 C -0.106864 12 H 0.013846 13 H 0.017942 14 C -0.106864 15 H 0.017942 16 H 0.013846 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018756 2 H 0.000000 3 H 0.000000 4 C 0.018756 5 H 0.000000 6 H 0.000000 7 C 0.056320 8 H 0.000000 9 C 0.056320 10 H 0.000000 11 C -0.075076 12 H 0.000000 13 H 0.000000 14 C -0.075076 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= -8.1879 XXXZ= -27.9268 YYYX= -0.5153 YYYZ= -0.9528 ZZZX= 0.2339 ZZZY= -2.0404 XXYY= -187.2619 XXZZ= -215.7664 YYZZ= -33.3414 XXYZ= 1.7319 YYXZ= -0.3405 ZZXY= -0.8851 N-N= 2.114886223839D+02 E-N=-9.649439097415D+02 KE= 2.322230987009D+02 Symmetry AG KE= 1.176805853632D+02 Symmetry AU KE= 1.145425133377D+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 --- -18.6516 -11.7186 -0.0011 0.0004 0.0006 1.8204 Low frequencies --- 72.7291 80.1434 120.0222 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 -- 72.7291 80.1434 120.0178 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 0.04 0.01 0.13 0.01 0.18 -0.05 -0.06 -0.09 0.10 2 1 0.04 0.01 0.10 0.11 0.18 -0.15 -0.06 -0.10 0.29 3 1 0.05 0.03 0.14 -0.05 0.30 -0.03 -0.19 -0.25 0.00 4 6 0.04 0.01 0.13 0.01 0.18 -0.05 0.06 0.09 -0.10 5 1 0.04 0.01 0.10 0.11 0.18 -0.15 0.06 0.10 -0.29 6 1 0.05 0.03 0.14 -0.05 0.30 -0.03 0.19 0.25 0.00 7 6 0.02 0.00 0.10 -0.05 0.00 0.05 0.03 0.04 -0.13 8 1 0.07 -0.01 0.32 -0.19 -0.01 0.17 -0.06 0.04 -0.28 9 6 0.02 0.00 0.10 -0.05 0.00 0.05 -0.03 -0.04 0.13 10 1 0.07 -0.01 0.32 -0.19 -0.01 0.17 0.06 -0.04 0.28 11 6 -0.05 -0.01 -0.22 0.04 -0.18 0.01 0.13 -0.02 0.10 12 1 -0.07 -0.02 -0.26 -0.02 -0.33 0.10 0.11 -0.07 0.12 13 1 -0.10 0.00 -0.45 0.19 -0.18 -0.11 0.23 -0.02 0.27 14 6 -0.05 -0.01 -0.22 0.04 -0.18 0.01 -0.13 0.02 -0.10 15 1 -0.10 0.00 -0.45 0.19 -0.18 -0.11 -0.23 0.02 -0.27 16 1 -0.07 -0.02 -0.26 -0.02 -0.33 0.10 -0.11 0.07 -0.12 4 5 6 AU AG AG Frequencies -- 219.7723 348.8490 394.2922 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 0.02 0.04 0.13 -0.07 0.08 0.01 0.06 -0.03 -0.08 2 1 0.03 0.03 0.21 -0.05 0.09 -0.16 0.23 -0.04 -0.24 3 1 0.10 -0.05 0.13 -0.11 0.22 0.04 0.09 0.17 0.00 4 6 0.02 0.04 0.13 0.07 -0.08 -0.01 -0.06 0.03 0.08 5 1 0.03 0.03 0.21 0.05 -0.09 0.16 -0.23 0.04 0.24 6 1 0.10 -0.05 0.13 0.11 -0.22 -0.04 -0.09 -0.17 0.00 7 6 -0.04 0.02 -0.10 0.17 -0.01 0.04 -0.03 0.15 0.02 8 1 -0.17 0.03 -0.41 0.29 -0.01 0.29 -0.12 0.15 -0.09 9 6 -0.04 0.02 -0.10 -0.17 0.01 -0.04 0.03 -0.15 -0.02 10 1 -0.17 0.03 -0.41 -0.29 0.01 -0.29 0.12 -0.15 0.09 11 6 0.01 -0.04 -0.03 0.16 0.01 -0.02 0.08 -0.05 -0.04 12 1 -0.08 -0.10 -0.27 0.21 -0.01 0.18 -0.08 -0.29 -0.15 13 1 0.17 -0.05 0.27 0.11 0.01 -0.28 0.38 -0.06 0.01 14 6 0.01 -0.04 -0.03 -0.16 -0.01 0.02 -0.08 0.05 0.04 15 1 0.17 -0.05 0.27 -0.11 -0.01 0.28 -0.38 0.06 -0.01 16 1 -0.08 -0.10 -0.27 -0.21 0.01 -0.18 0.08 0.29 0.15 7 8 9 AU AG AU Frequencies -- 461.6838 625.6697 669.4079 Red. masses -- 1.9584 1.5572 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8940 0.0000 20.0229 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.00 0.03 0.01 0.04 0.03 0.03 0.05 2 1 0.29 0.05 -0.18 0.11 0.01 -0.11 0.06 0.02 0.20 3 1 0.06 0.27 0.05 -0.09 0.18 0.06 0.18 -0.13 0.04 4 6 0.10 0.06 0.00 -0.03 -0.01 -0.04 0.03 0.03 0.05 5 1 0.29 0.05 -0.18 -0.11 -0.01 0.11 0.06 0.02 0.20 6 1 0.06 0.27 0.05 0.09 -0.18 -0.06 0.18 -0.13 0.04 7 6 0.00 -0.13 -0.01 -0.08 0.04 -0.11 -0.04 -0.01 -0.12 8 1 -0.04 -0.13 -0.10 -0.03 0.03 0.23 0.01 -0.02 0.21 9 6 0.00 -0.13 -0.01 0.08 -0.04 0.11 -0.04 -0.01 -0.12 10 1 -0.04 -0.13 -0.10 0.03 -0.03 -0.23 0.01 -0.02 0.21 11 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 12 1 0.00 0.26 -0.10 0.05 -0.09 0.49 0.13 0.02 0.47 13 1 -0.33 0.03 0.18 -0.06 -0.01 -0.31 -0.14 0.00 -0.28 14 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 15 1 -0.33 0.03 0.18 0.06 0.01 0.31 -0.14 0.00 -0.28 16 1 0.00 0.26 -0.10 -0.05 0.09 -0.49 0.13 0.02 0.47 10 11 12 AU AU AG Frequencies -- 787.7991 938.1936 938.6565 Red. masses -- 1.2182 2.0455 1.3482 Frc consts -- 0.4455 1.0608 0.6999 IR Inten -- 4.0254 8.8985 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.05 0.14 -0.06 -0.04 -0.01 0.03 0.02 2 1 0.05 0.02 0.46 0.18 -0.07 -0.04 -0.05 0.03 0.04 3 1 -0.16 -0.39 -0.26 0.16 -0.07 -0.04 -0.02 0.00 0.01 4 6 0.04 0.05 -0.05 0.14 -0.06 -0.04 0.01 -0.03 -0.02 5 1 0.05 0.02 0.46 0.18 -0.07 -0.04 0.05 -0.03 -0.04 6 1 -0.16 -0.39 -0.26 0.16 -0.07 -0.04 0.02 0.00 -0.01 7 6 0.01 -0.01 0.04 -0.06 0.06 0.04 -0.02 0.01 -0.02 8 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 0.05 0.01 0.00 9 6 0.01 -0.01 0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 10 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 -0.05 -0.01 0.00 11 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 0.01 0.01 0.11 12 1 0.00 0.06 -0.10 -0.26 -0.36 0.24 -0.20 -0.08 -0.46 13 1 -0.10 -0.01 0.05 0.32 0.01 0.13 -0.02 0.02 -0.46 14 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 -0.01 -0.01 -0.11 15 1 -0.10 -0.01 0.05 0.32 0.01 0.13 0.02 -0.02 0.46 16 1 0.00 0.06 -0.10 -0.26 -0.36 0.24 0.20 0.08 0.46 13 14 15 AU AG AG Frequencies -- 940.1175 941.7856 1002.0336 Red. masses -- 1.4020 1.4225 1.8519 Frc consts -- 0.7301 0.7434 1.0956 IR Inten -- 64.7244 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.00 0.10 0.04 0.15 0.03 -0.08 2 1 -0.05 0.02 0.02 -0.19 0.10 0.19 0.03 0.02 0.22 3 1 -0.06 0.02 0.00 0.04 -0.11 -0.01 0.38 -0.30 -0.11 4 6 -0.04 0.02 0.01 0.00 -0.10 -0.04 -0.15 -0.03 0.08 5 1 -0.05 0.02 0.02 0.19 -0.10 -0.19 -0.03 -0.02 -0.22 6 1 -0.06 0.02 0.00 -0.04 0.11 0.01 -0.38 0.30 0.11 7 6 0.03 -0.02 0.03 -0.02 0.02 0.03 0.02 -0.04 -0.06 8 1 -0.02 -0.02 -0.01 0.23 0.03 -0.07 0.14 -0.04 -0.21 9 6 0.03 -0.02 0.03 0.02 -0.02 -0.03 -0.02 0.04 0.06 10 1 -0.02 -0.02 -0.01 -0.23 -0.03 0.07 -0.14 0.04 0.21 11 6 0.00 -0.01 -0.12 -0.06 0.05 -0.02 0.06 0.01 0.00 12 1 0.21 0.09 0.44 -0.21 -0.32 0.16 0.14 0.07 0.15 13 1 0.04 -0.02 0.47 0.38 0.03 0.06 -0.02 0.02 -0.24 14 6 0.00 -0.01 -0.12 0.06 -0.05 0.02 -0.06 -0.01 0.00 15 1 0.04 -0.02 0.47 -0.38 -0.03 -0.06 0.02 -0.02 0.24 16 1 0.21 0.09 0.44 0.21 0.32 -0.16 -0.14 -0.07 -0.15 16 17 18 AG AU AG Frequencies -- 1033.7538 1035.9767 1042.7197 Red. masses -- 2.5065 1.0877 1.3180 Frc consts -- 1.5781 0.6878 0.8443 IR Inten -- 0.0000 19.7405 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.20 -0.01 0.00 0.01 0.00 0.00 0.07 2 1 0.35 0.04 0.11 0.08 -0.01 0.03 0.05 0.01 -0.06 3 1 0.15 0.16 0.24 -0.11 0.05 -0.01 -0.03 0.09 0.09 4 6 -0.15 -0.05 -0.20 -0.01 0.00 0.01 0.00 0.00 -0.07 5 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 -0.01 0.06 6 1 -0.15 -0.16 -0.24 -0.11 0.05 -0.01 0.03 -0.09 -0.09 7 6 0.02 -0.01 0.02 0.02 -0.02 0.05 0.02 0.01 0.09 8 1 0.03 -0.02 0.22 -0.05 0.00 -0.54 -0.20 0.02 -0.55 9 6 -0.02 0.01 -0.02 0.02 -0.02 0.05 -0.02 -0.01 -0.09 10 1 -0.03 0.02 -0.22 -0.05 0.00 -0.54 0.20 -0.02 0.55 11 6 0.03 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 12 1 0.03 0.10 -0.25 0.03 -0.05 0.24 0.05 0.00 0.18 13 1 -0.02 -0.02 0.27 -0.02 0.02 -0.34 -0.10 0.00 -0.27 14 6 -0.03 0.02 0.01 0.00 0.01 0.00 0.01 0.00 0.01 15 1 0.02 0.02 -0.27 -0.02 0.02 -0.34 0.10 0.00 0.27 16 1 -0.03 -0.10 0.25 0.03 -0.05 0.24 -0.05 0.00 -0.18 19 20 21 AU AG AU Frequencies -- 1067.9422 1203.2114 1250.9470 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3061 IR Inten -- 9.5817 0.0000 0.5903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.02 -0.02 0.15 -0.01 -0.03 0.07 -0.02 2 1 0.27 0.00 0.13 -0.24 0.15 0.27 -0.42 0.10 0.04 3 1 -0.30 0.06 -0.04 -0.07 -0.14 -0.12 0.45 -0.11 0.07 4 6 -0.06 0.04 0.02 0.02 -0.15 0.01 -0.03 0.07 -0.02 5 1 0.27 0.00 0.13 0.24 -0.15 -0.27 -0.42 0.10 0.04 6 1 -0.30 0.06 -0.04 0.07 0.14 0.12 0.45 -0.11 0.07 7 6 0.02 -0.07 -0.04 -0.06 0.13 0.02 0.06 -0.08 0.02 8 1 0.40 -0.07 0.08 -0.29 0.12 0.07 0.07 -0.08 -0.07 9 6 0.02 -0.07 -0.04 0.06 -0.13 -0.02 0.06 -0.08 0.02 10 1 0.40 -0.07 0.08 0.29 -0.12 -0.07 0.07 -0.08 -0.07 11 6 -0.01 0.05 0.01 0.05 -0.05 -0.01 -0.04 0.03 0.01 12 1 -0.13 -0.17 -0.01 0.18 0.21 -0.04 -0.13 -0.14 -0.01 13 1 0.29 0.04 0.01 -0.26 -0.04 0.07 0.14 0.02 -0.02 14 6 -0.01 0.05 0.01 -0.05 0.05 0.01 -0.04 0.03 0.01 15 1 0.29 0.04 0.01 0.26 0.04 -0.07 0.14 0.02 -0.02 16 1 -0.13 -0.17 -0.01 -0.18 -0.21 0.04 -0.13 -0.14 -0.01 22 23 24 AU AG AG Frequencies -- 1288.8404 1323.0247 1339.0607 Red. masses -- 1.2805 1.1077 1.2604 Frc consts -- 1.2532 1.1424 1.3316 IR Inten -- 6.4705 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.04 0.03 0.02 -0.03 0.01 0.04 -0.02 2 1 0.45 -0.06 0.13 0.35 -0.02 0.15 0.22 0.01 0.14 3 1 0.44 -0.04 0.11 -0.45 -0.02 -0.20 -0.18 -0.03 -0.11 4 6 -0.08 0.00 -0.04 -0.03 -0.02 0.03 -0.01 -0.04 0.02 5 1 0.45 -0.06 0.13 -0.35 0.02 -0.15 -0.22 -0.01 -0.14 6 1 0.44 -0.04 0.11 0.45 0.02 0.20 0.18 0.03 0.11 7 6 -0.02 0.03 0.04 0.02 0.01 0.01 0.02 -0.06 0.00 8 1 0.18 0.03 -0.07 0.26 0.02 -0.10 -0.53 -0.08 0.13 9 6 -0.02 0.03 0.04 -0.02 -0.01 -0.01 -0.02 0.06 0.00 10 1 0.18 0.03 -0.07 -0.26 -0.02 0.10 0.53 0.08 -0.13 11 6 0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.07 0.00 12 1 0.06 0.08 -0.06 -0.04 -0.06 0.00 -0.03 -0.02 0.01 13 1 -0.07 -0.02 0.04 -0.14 -0.03 0.04 0.25 0.06 -0.07 14 6 0.01 -0.03 -0.01 0.02 0.03 0.00 -0.01 -0.07 0.00 15 1 -0.07 -0.02 0.04 0.14 0.03 -0.04 -0.25 -0.06 0.07 16 1 0.06 0.08 -0.06 0.04 0.06 0.00 0.03 0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1343.1331 1384.1099 1473.7073 Red. masses -- 1.2401 1.4035 1.1813 Frc consts -- 1.3180 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 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 2 1 -0.21 0.05 -0.02 -0.45 0.03 -0.21 0.09 -0.02 0.19 3 1 -0.07 0.01 -0.03 -0.41 0.00 -0.14 -0.01 0.17 0.06 4 6 0.03 0.02 0.01 -0.12 0.03 -0.02 0.03 0.01 0.01 5 1 -0.21 0.05 -0.02 0.45 -0.03 0.21 -0.09 0.02 -0.19 6 1 -0.07 0.01 -0.03 0.41 0.00 0.14 0.01 -0.17 -0.06 7 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 8 1 0.55 0.07 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 9 6 0.01 0.06 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.02 10 1 0.55 0.07 -0.15 0.00 0.02 -0.01 -0.17 0.01 0.06 11 6 -0.03 -0.07 0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 12 1 -0.03 -0.06 0.02 0.07 0.11 -0.04 0.22 0.41 -0.05 13 1 -0.30 -0.07 0.07 0.14 0.01 -0.01 0.39 -0.02 -0.11 14 6 -0.03 -0.07 0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 15 1 -0.30 -0.07 0.07 -0.14 -0.01 0.01 -0.39 0.02 0.11 16 1 -0.03 -0.06 0.02 -0.07 -0.11 0.04 -0.22 -0.41 0.05 28 29 30 AU AG AU Frequencies -- 1476.2192 1508.5706 1523.2207 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 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 2 1 0.08 -0.02 0.10 0.20 0.03 -0.44 -0.16 -0.03 0.46 3 1 -0.01 0.11 0.04 0.02 -0.46 -0.13 0.00 0.47 0.13 4 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 5 1 0.08 -0.02 0.10 -0.20 -0.03 0.44 -0.16 -0.03 0.46 6 1 -0.01 0.11 0.04 -0.02 0.46 0.13 0.00 0.47 0.13 7 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 9 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 10 1 -0.20 0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 11 6 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 1 -0.23 -0.43 0.05 0.06 0.13 -0.02 0.04 0.08 -0.01 13 1 -0.41 0.02 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 14 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 -0.41 0.02 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 16 1 -0.23 -0.43 0.05 -0.06 -0.13 0.02 0.04 0.08 -0.01 31 32 33 AG AU AG Frequencies -- 1730.9544 1734.2468 3021.6955 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 -0.04 -0.01 0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.05 2 1 0.11 -0.01 -0.02 0.13 -0.02 -0.02 0.04 0.32 0.00 3 1 -0.10 0.03 0.00 -0.07 0.03 0.01 -0.18 -0.20 0.57 4 6 0.04 0.01 -0.01 -0.05 -0.01 0.01 -0.01 0.01 0.05 5 1 -0.11 0.01 0.02 0.13 -0.02 -0.02 -0.04 -0.32 0.00 6 1 0.10 -0.03 0.00 -0.07 0.03 0.01 0.18 0.20 -0.57 7 6 -0.26 -0.11 0.07 0.27 0.11 -0.07 0.00 0.00 0.00 8 1 0.25 -0.13 -0.07 -0.26 0.12 0.07 0.00 -0.02 0.00 9 6 0.26 0.11 -0.07 0.27 0.11 -0.07 0.00 0.00 0.00 10 1 -0.25 0.13 0.07 -0.26 0.12 0.07 0.00 0.02 0.00 11 6 0.22 0.12 -0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 12 1 0.02 -0.32 -0.02 -0.03 0.32 0.02 0.00 0.00 0.00 13 1 -0.31 0.17 0.09 0.30 -0.17 -0.08 0.00 0.01 0.00 14 6 -0.22 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 15 1 0.31 -0.17 -0.09 0.30 -0.17 -0.08 0.00 -0.01 0.00 16 1 -0.02 0.32 0.02 -0.03 0.32 0.02 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.3312 3060.2987 3080.3235 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7459 6.0599 6.1635 IR Inten -- 53.6395 0.0000 35.8435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.05 -0.01 -0.06 0.02 -0.01 -0.06 0.03 2 1 0.04 0.38 0.01 0.06 0.63 0.03 0.06 0.58 0.03 3 1 -0.17 -0.19 0.54 0.09 0.09 -0.28 0.10 0.11 -0.34 4 6 0.01 -0.02 -0.05 0.01 0.06 -0.02 -0.01 -0.06 0.03 5 1 0.04 0.38 0.01 -0.06 -0.63 -0.03 0.06 0.58 0.03 6 1 -0.17 -0.19 0.54 -0.09 -0.09 0.28 0.10 0.11 -0.34 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.9254 3136.9838 3155.4734 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2551 IR Inten -- 0.0000 56.0526 14.7162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 -0.04 0.00 0.01 0.10 0.01 0.00 0.01 0.00 3 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.04 0.00 0.01 0.10 0.01 0.00 0.01 0.00 6 1 0.01 0.01 -0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 8 1 -0.01 0.67 0.02 -0.01 0.67 0.02 0.00 0.16 0.00 9 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 10 1 0.01 -0.67 -0.02 -0.01 0.67 0.02 0.00 0.16 0.00 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 12 1 0.14 -0.08 -0.04 0.14 -0.08 -0.04 -0.34 0.20 0.09 13 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 -0.55 -0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 15 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 -0.55 -0.01 16 1 -0.14 0.08 0.04 0.14 -0.08 -0.04 -0.34 0.20 0.09 40 41 42 AG AG AU Frequencies -- 3155.7323 3233.8895 3233.9164 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4828 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 -0.01 0.00 0.00 -0.01 0.00 3 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 9 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 11 6 -0.03 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 12 1 0.34 -0.20 -0.09 -0.47 0.26 0.13 0.47 -0.26 -0.13 13 1 0.01 0.55 0.01 0.02 0.43 0.01 -0.02 -0.43 -0.01 14 6 0.03 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 -0.01 -0.55 -0.01 -0.02 -0.43 -0.01 -0.02 -0.43 -0.01 16 1 -0.34 0.20 0.09 0.47 -0.26 -0.13 0.47 -0.26 -0.13 ------------------- - 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 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 110.920131351.947451372.90302 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) 89.41451 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.64 115.31 172.68 316.20 501.92 (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 2490.45 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 0.995612D-51 -51.001910 -117.436238 Total V=0 0.346180D+15 14.539302 33.477980 Vib (Bot) 0.209721D-63 -63.678359 -146.624840 Vib (Bot) 1 0.283470D+01 0.452507 1.041936 Vib (Bot) 2 0.256963D+01 0.409871 0.943763 Vib (Bot) 3 0.170272D+01 0.231143 0.532227 Vib (Bot) 4 0.900125D+00 -0.045697 -0.105221 Vib (Bot) 5 0.529276D+00 -0.276318 -0.636246 Vib (Bot) 6 0.453922D+00 -0.343019 -0.789830 Vib (Bot) 7 0.367895D+00 -0.434276 -0.999958 Vib (V=0) 0.729211D+02 1.862853 4.289378 Vib (V=0) 1 0.337846D+01 0.528718 1.217419 Vib (V=0) 2 0.311783D+01 0.493852 1.137136 Vib (V=0) 3 0.227461D+01 0.356908 0.821810 Vib (V=0) 4 0.152967D+01 0.184599 0.425054 Vib (V=0) 5 0.122810D+01 0.089234 0.205470 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 0.000014909 -0.000015704 -0.000036153 2 1 -0.000001445 0.000004040 0.000008811 3 1 0.000008550 -0.000003513 0.000002334 4 6 -0.000014909 0.000015704 0.000036153 5 1 0.000001445 -0.000004040 -0.000008811 6 1 -0.000008550 0.000003513 -0.000002334 7 6 0.000019958 0.000006336 -0.000027307 8 1 -0.000008111 -0.000002478 0.000016235 9 6 -0.000019958 -0.000006336 0.000027307 10 1 0.000008111 0.000002478 -0.000016235 11 6 -0.000013662 -0.000014449 -0.000005943 12 1 0.000009189 0.000006770 0.000009560 13 1 0.000002713 0.000005167 0.000005246 14 6 0.000013662 0.000014449 0.000005943 15 1 -0.000002713 -0.000005167 -0.000005246 16 1 -0.000009189 -0.000006770 -0.000009560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036153 RMS 0.000013223 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= 60.40 degrees. ClnCor: largest displacement from symmetrization is 3.93D-12 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 -1.05711 0.00001 0.00000 0.00004 0.00003 -1.05708 Y1 -0.33747 -0.00002 0.00000 0.00002 0.00003 -0.33744 Z1 -0.95308 -0.00004 0.00000 -0.00008 -0.00007 -0.95315 X2 -1.26271 0.00000 0.00000 -0.00002 -0.00004 -1.26275 Y2 -2.39915 0.00000 0.00000 0.00005 0.00005 -2.39910 Z2 -1.06359 0.00001 0.00000 -0.00001 0.00000 -1.06359 X3 -0.46034 0.00001 0.00000 0.00016 0.00014 -0.46020 Y3 0.30364 0.00000 0.00000 0.00009 0.00009 0.30373 Z3 -2.83767 0.00000 0.00000 0.00000 0.00000 -2.83766 X4 1.05711 -0.00001 0.00000 -0.00004 -0.00003 1.05708 Y4 0.33747 0.00002 0.00000 -0.00002 -0.00003 0.33744 Z4 0.95308 0.00004 0.00000 0.00008 0.00007 0.95315 X5 1.26271 0.00000 0.00000 0.00002 0.00004 1.26275 Y5 2.39915 0.00000 0.00000 -0.00005 -0.00005 2.39910 Z5 1.06359 -0.00001 0.00000 0.00001 0.00000 1.06359 X6 0.46034 -0.00001 0.00000 -0.00016 -0.00014 0.46020 Y6 -0.30364 0.00000 0.00000 -0.00009 -0.00009 -0.30373 Z6 2.83767 0.00000 0.00000 0.00000 0.00000 2.83766 X7 3.55481 0.00002 0.00000 -0.00004 -0.00004 3.55477 Y7 -0.84193 0.00001 0.00000 -0.00007 -0.00008 -0.84201 Z7 0.28198 -0.00003 0.00000 -0.00010 -0.00014 0.28184 X8 3.58385 -0.00001 0.00000 -0.00014 -0.00014 3.58371 Y8 -2.90414 0.00000 0.00000 -0.00008 -0.00010 -2.90424 Z8 0.22057 0.00002 0.00000 0.00026 0.00023 0.22079 X9 -3.55481 -0.00002 0.00000 0.00004 0.00004 -3.55477 Y9 0.84193 -0.00001 0.00000 0.00007 0.00008 0.84201 Z9 -0.28198 0.00003 0.00000 0.00010 0.00014 -0.28184 X10 -3.58385 0.00001 0.00000 0.00014 0.00014 -3.58371 Y10 2.90414 0.00000 0.00000 0.00008 0.00010 2.90424 Z10 -0.22057 -0.00002 0.00000 -0.00026 -0.00023 -0.22079 X11 5.66554 -0.00001 0.00000 -0.00008 -0.00009 5.66545 Y11 0.42547 -0.00001 0.00000 -0.00003 -0.00005 0.42542 Z11 -0.25544 -0.00001 0.00000 -0.00014 -0.00019 -0.25563 X12 7.41415 0.00001 0.00000 0.00012 0.00011 7.41427 Y12 -0.53633 0.00001 0.00000 0.00020 0.00018 -0.53615 Z12 -0.74079 0.00001 0.00000 0.00011 0.00004 -0.74075 X13 5.72827 0.00000 0.00000 -0.00018 -0.00017 5.72810 Y13 2.48123 0.00001 0.00000 -0.00001 -0.00003 2.48119 Z13 -0.22236 0.00001 0.00000 0.00004 -0.00001 -0.22238 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 -5.72827 0.00000 0.00000 0.00018 0.00017 -5.72810 Y15 -2.48123 -0.00001 0.00000 0.00001 0.00003 -2.48119 Z15 0.22236 -0.00001 0.00000 -0.00004 0.00001 0.22238 X16 -7.41415 -0.00001 0.00000 -0.00012 -0.00011 -7.41427 Y16 0.53633 -0.00001 0.00000 -0.00020 -0.00018 0.53615 Z16 0.74079 -0.00001 0.00000 -0.00011 -0.00004 0.74075 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.513294D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-262|Freq|RB3LYP|6-31G(d)|C6H10|PM1510|27-Nov-2012|0||# f req b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.55 94,-0.178579,-0.50435|H,-0.668198,-1.269576,-0.562827|H,-0.243603,0.16 0678,-1.501628|C,0.5594,0.178579,0.50435|H,0.668198,1.269576,0.562827| H,0.243603,-0.160678,1.501628|C,1.881123,-0.44553,0.149215|H,1.896493, -1.536804,0.116719|C,-1.881123,0.44553,-0.149215|H,-1.896493,1.536804, -0.116719|C,2.998074,0.225148,-0.135175|H,3.923401,-0.283812,-0.39201| H,3.031268,1.313008,-0.11767|C,-2.998074,-0.225148,0.135175|H,-3.03126 8,-1.313008,0.11767|H,-3.923401,0.283812,0.39201||Version=EM64W-G09Rev C.01|State=1-AG|HF=-234.6117028|RMSD=2.154e-009|RMSF=1.322e-005|ZeroPo int=0.1424911|Thermal=0.149847|Dipole=0.,0.,0.|DipoleDeriv=0.017481,0. 0076042,0.0149813,0.0659627,0.1219955,-0.0180837,0.0736974,-0.0238991, 0.1716242,-0.0008271,-0.0196084,-0.0150749,0.0039407,-0.1535647,-0.037 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THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 15:58:09 2012.