Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\f req\at 0 K\0_1_K_E.chk Default route: MaxDisk=10GB ------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity temperature=0.1 ------------------------------------------------------- 1/10=4,30=1,38=1,57=2,112=-100000/1,3; 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=-5,140=1/1,2,3; 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; ------------- KK_freq_E_0.1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87928 -0.44815 -0.16393 C 2.99924 0.21709 0.12141 H 1.89234 -1.53973 -0.14277 H 3.92477 -0.29654 0.36805 H 3.0348 1.305 0.11496 C 0.55709 0.18257 -0.50546 C -0.55709 -0.18257 0.50546 H 0.23516 -0.14557 -1.5045 H 0.66812 1.27386 -0.55317 H -0.66812 -1.27386 0.55317 H -0.23516 0.14557 1.5045 C -1.87928 0.44815 0.16393 C -2.99924 -0.21709 -0.12141 H -1.89234 1.53973 0.14277 H -3.92477 0.29654 -0.36805 H -3.0348 -1.305 -0.11496 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 1.879277 -0.448145 -0.163928 2 6 0 2.999239 0.217088 0.121413 3 1 0 1.892340 -1.539727 -0.142771 4 1 0 3.924765 -0.296535 0.368045 5 1 0 3.034798 1.304996 0.114961 6 6 0 0.557094 0.182566 -0.505462 7 6 0 -0.557094 -0.182566 0.505462 8 1 0 0.235163 -0.145565 -1.504498 9 1 0 0.668118 1.273862 -0.553165 10 1 0 -0.668118 -1.273862 0.553165 11 1 0 -0.235163 0.145565 1.504498 12 6 0 -1.879277 0.448145 0.163928 13 6 0 -2.999239 -0.217088 -0.121413 14 1 0 -1.892340 1.539727 0.142771 15 1 0 -3.924765 0.296535 -0.368045 16 1 0 -3.034798 -1.304996 -0.114961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333518 0.000000 3 H 1.091865 2.093184 0.000000 4 H 2.118962 1.086846 2.436639 0.000000 5 H 2.118139 1.088508 3.076375 1.849593 0.000000 6 C 1.504197 2.521554 2.209235 3.511945 2.789945 7 C 2.540575 3.599267 2.874338 4.485413 3.907303 8 H 2.142847 3.227262 2.558168 4.140335 3.544676 9 H 2.140962 2.646876 3.095711 3.731022 2.459377 10 H 2.772229 3.982317 2.666638 4.699363 4.533665 11 H 2.758078 3.518437 3.174897 4.334972 3.737344 12 C 3.877828 4.884170 4.274435 5.855179 4.988459 13 C 4.884170 6.019071 5.067285 6.941737 6.227537 14 H 4.274435 5.067285 4.887573 6.104205 4.932805 15 H 5.855179 6.941737 6.104205 7.906243 7.048816 16 H 4.988459 6.227537 4.932805 7.048816 6.610970 6 7 8 9 10 6 C 0.000000 7 C 1.548129 0.000000 8 H 1.099719 2.160782 0.000000 9 H 1.097966 2.177847 1.762741 0.000000 10 H 2.177847 1.097966 2.514547 3.082270 0.000000 11 H 2.160782 1.099719 3.059415 2.514547 1.762741 12 C 2.540575 1.504197 2.758078 2.772229 2.140962 13 C 3.599267 2.521554 3.518437 3.982317 2.646876 14 H 2.874338 2.209235 3.174897 2.666638 3.095711 15 H 4.485413 3.511945 4.334972 4.699363 3.731022 16 H 3.907303 2.789945 3.737344 4.533665 2.459377 11 12 13 14 15 11 H 0.000000 12 C 2.142847 0.000000 13 C 3.227262 1.333518 0.000000 14 H 2.558168 1.091865 2.093184 0.000000 15 H 4.140335 2.118962 1.086846 2.436639 0.000000 16 H 3.544676 2.118139 1.088508 3.076375 1.849593 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 1.879277 -0.448145 -0.163928 2 6 0 2.999239 0.217088 0.121413 3 1 0 1.892340 -1.539727 -0.142771 4 1 0 3.924765 -0.296535 0.368045 5 1 0 3.034798 1.304996 0.114961 6 6 0 0.557094 0.182566 -0.505462 7 6 0 -0.557094 -0.182566 0.505462 8 1 0 0.235163 -0.145565 -1.504498 9 1 0 0.668118 1.273862 -0.553165 10 1 0 -0.668118 -1.273862 0.553165 11 1 0 -0.235163 0.145565 1.504498 12 6 0 -1.879277 0.448145 0.163928 13 6 0 -2.999239 -0.217088 -0.121413 14 1 0 -1.892340 1.539727 0.142771 15 1 0 -3.924765 0.296535 -0.368045 16 1 0 -3.034798 -1.304996 -0.114961 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2704297 1.3349337 1.3145555 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4890236353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611704866 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=27978248. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.65D+01 5.72D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.23D+01 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.04D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.57D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.19D-05 7.75D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.42D-08 2.89D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-11 9.40D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.29D-13 4.74D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37518 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 0.66973 0.67848 0.68781 0.70381 Alpha virt. eigenvalues -- 0.74649 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 0.99379 1.10445 Alpha virt. eigenvalues -- 1.17509 1.18922 1.30464 1.30974 1.33679 Alpha virt. eigenvalues -- 1.37829 1.47344 1.48763 1.60918 1.62161 Alpha virt. eigenvalues -- 1.67722 1.71126 1.75444 1.85538 1.90205 Alpha virt. eigenvalues -- 1.91171 1.94120 1.98940 1.99922 2.01710 Alpha virt. eigenvalues -- 2.08912 2.13631 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35736 2.41819 2.46366 2.51929 Alpha virt. eigenvalues -- 2.59882 2.61735 2.78446 2.78811 2.85131 Alpha virt. eigenvalues -- 2.93618 4.10563 4.12835 4.18607 4.32166 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770380 0.684995 0.367102 -0.024703 -0.035273 0.388356 2 C 0.684995 5.007037 -0.047489 0.365379 0.368721 -0.032350 3 H 0.367102 -0.047489 0.610135 -0.008200 0.006120 -0.056889 4 H -0.024703 0.365379 -0.008200 0.568442 -0.043775 0.004904 5 H -0.035273 0.368721 0.006120 -0.043775 0.574895 -0.012411 6 C 0.388356 -0.032350 -0.056889 0.004904 -0.012411 5.054564 7 C -0.041046 -0.001603 -0.002103 -0.000103 0.000191 0.351926 8 H -0.032382 0.000825 -0.001958 -0.000207 0.000154 0.363101 9 H -0.037940 -0.006778 0.005400 0.000054 0.007092 0.367798 10 H -0.002064 0.000082 0.004039 0.000005 0.000020 -0.038447 11 H 0.000500 0.001655 -0.000168 -0.000051 0.000066 -0.044001 12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 -0.041046 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 -0.001603 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 -0.002103 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.041046 -0.032382 -0.037940 -0.002064 0.000500 0.003961 2 C -0.001603 0.000825 -0.006778 0.000082 0.001655 -0.000045 3 H -0.002103 -0.001958 0.005400 0.004039 -0.000168 0.000030 4 H -0.000103 -0.000207 0.000054 0.000005 -0.000051 0.000002 5 H 0.000191 0.000154 0.007092 0.000020 0.000066 -0.000008 6 C 0.351926 0.363101 0.367798 -0.038447 -0.044001 -0.041046 7 C 5.054564 -0.044001 -0.038447 0.367798 0.363101 0.388356 8 H -0.044001 0.596270 -0.035492 -0.004591 0.006300 0.000500 9 H -0.038447 -0.035492 0.597702 0.005352 -0.004591 -0.002064 10 H 0.367798 -0.004591 0.005352 0.597702 -0.035492 -0.037940 11 H 0.363101 0.006300 -0.004591 -0.035492 0.596270 -0.032382 12 C 0.388356 0.000500 -0.002064 -0.037940 -0.032382 4.770380 13 C -0.032350 0.001655 0.000082 -0.006778 0.000825 0.684995 14 H -0.056889 -0.000168 0.004039 0.005400 -0.001958 0.367102 15 H 0.004904 -0.000051 0.000005 0.000054 -0.000207 -0.024703 16 H -0.012411 0.000066 0.000020 0.007092 0.000154 -0.035273 13 14 15 16 1 C -0.000045 0.000030 0.000002 -0.000008 2 C -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001603 -0.002103 -0.000103 0.000191 7 C -0.032350 -0.056889 0.004904 -0.012411 8 H 0.001655 -0.000168 -0.000051 0.000066 9 H 0.000082 0.004039 0.000005 0.000020 10 H -0.006778 0.005400 0.000054 0.007092 11 H 0.000825 -0.001958 -0.000207 0.000154 12 C 0.684995 0.367102 -0.024703 -0.035273 13 C 5.007037 -0.047489 0.365379 0.368721 14 H -0.047489 0.610135 -0.008200 0.006120 15 H 0.365379 -0.008200 0.568442 -0.043775 16 H 0.368721 0.006120 -0.043775 0.574895 Mulliken charges: 1 1 C -0.041865 2 C -0.340429 3 H 0.123976 4 H 0.138253 5 H 0.134207 6 C -0.301887 7 C -0.301887 8 H 0.149979 9 H 0.137766 10 H 0.137766 11 H 0.149979 12 C -0.041865 13 C -0.340429 14 H 0.123976 15 H 0.138253 16 H 0.134207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082111 2 C -0.067969 6 C -0.014142 7 C -0.014142 12 C 0.082111 13 C -0.067969 APT charges: 1 1 C 0.069923 2 C -0.106856 3 H -0.013609 4 H 0.013847 5 H 0.017942 6 C 0.103701 7 C 0.103701 8 H -0.043763 9 H -0.041186 10 H -0.041186 11 H -0.043763 12 C 0.069923 13 C -0.106856 14 H -0.013609 15 H 0.013847 16 H 0.017942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056314 2 C -0.075067 6 C 0.018753 7 C 0.018753 12 C 0.056314 13 C -0.075067 Electronic spatial extent (au): = 926.1745 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= -38.3698 YY= -35.7659 ZZ= -40.5825 XY= -0.0910 XZ= 1.1398 YZ= 0.1517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1304 YY= 2.4735 ZZ= -2.3431 XY= -0.0910 XZ= 1.1398 YZ= 0.1517 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= -1037.7077 YYYY= -100.2134 ZZZZ= -84.1588 XXXY= -7.4424 XXXZ= 29.9278 YYYX= 0.5020 YYYZ= 0.9465 ZZZX= 2.7677 ZZZY= 1.8837 XXYY= -187.1842 XXZZ= -216.0958 YYZZ= -33.3680 XXYZ= -1.4624 YYXZ= 1.1873 ZZXY= -0.4448 N-N= 2.114890236353D+02 E-N=-9.649446979696D+02 KE= 2.322230931206D+02 Symmetry AG KE= 1.176805963601D+02 Symmetry AU KE= 1.145424967605D+02 Exact polarizability: 93.258 8.404 58.886 9.319 1.316 37.737 Approx polarizability: 117.407 19.423 87.791 15.787 4.577 53.896 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 --- -14.1891 -11.3231 -0.0005 -0.0002 0.0002 3.7188 Low frequencies --- 72.9129 80.4228 120.0974 Diagonal vibrational polarizability: 1.5788860 0.9596149 3.7955169 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 -- 72.9129 80.4228 120.0931 Red. masses -- 2.7281 2.6635 2.4719 Frc consts -- 0.0085 0.0102 0.0210 IR Inten -- 0.0196 0.1178 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.10 0.05 0.00 0.05 0.03 0.04 0.13 2 6 -0.05 -0.01 0.22 -0.04 0.18 0.01 0.13 -0.02 -0.10 3 1 0.07 -0.01 -0.32 0.19 0.00 0.17 -0.05 0.04 0.28 4 1 -0.07 -0.02 0.26 0.02 0.33 0.10 0.10 -0.07 -0.12 5 1 -0.11 -0.01 0.45 -0.19 0.18 -0.11 0.23 -0.02 -0.27 6 6 0.03 0.01 -0.13 -0.01 -0.18 -0.05 0.06 0.09 0.10 7 6 0.03 0.01 -0.13 -0.01 -0.18 -0.05 -0.06 -0.09 -0.10 8 1 0.05 0.02 -0.14 0.05 -0.30 -0.03 0.19 0.25 0.01 9 1 0.04 0.01 -0.11 -0.11 -0.18 -0.15 0.06 0.10 0.29 10 1 0.04 0.01 -0.11 -0.11 -0.18 -0.15 -0.06 -0.10 -0.29 11 1 0.05 0.02 -0.14 0.05 -0.30 -0.03 -0.19 -0.25 -0.01 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 0.00 0.17 0.05 -0.04 -0.28 15 1 -0.07 -0.02 0.26 0.02 0.33 0.10 -0.10 0.07 0.12 16 1 -0.11 -0.01 0.45 -0.19 0.18 -0.11 -0.23 0.02 0.27 4 5 6 AU AG AG Frequencies -- 220.0565 348.8642 394.3632 Red. masses -- 1.7674 2.4945 1.9802 Frc consts -- 0.0504 0.1789 0.1814 IR Inten -- 0.1594 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.10 0.17 -0.01 -0.04 -0.03 0.15 -0.02 2 6 0.01 -0.04 0.03 0.16 0.01 0.02 0.08 -0.05 0.04 3 1 -0.17 0.02 0.41 0.29 -0.01 -0.29 -0.12 0.15 0.09 4 1 -0.08 -0.10 0.27 0.21 -0.01 -0.18 -0.08 -0.29 0.14 5 1 0.17 -0.05 -0.27 0.11 0.01 0.28 0.38 -0.06 -0.01 6 6 0.02 0.04 -0.13 0.07 -0.08 0.00 -0.06 0.03 -0.08 7 6 0.02 0.04 -0.13 -0.07 0.08 0.00 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 -0.23 10 1 0.03 0.03 -0.21 -0.05 0.09 0.16 0.23 -0.04 0.23 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 6 0.01 -0.04 0.03 -0.16 -0.01 -0.02 -0.08 0.05 -0.04 14 1 -0.17 0.02 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 -0.14 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 -- 461.8145 625.7207 669.4900 Red. masses -- 1.9589 1.5568 1.4835 Frc consts -- 0.2461 0.3591 0.3918 IR Inten -- 2.8936 0.0000 20.0277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.01 0.08 -0.04 -0.11 0.04 0.01 -0.12 2 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 3 1 -0.03 -0.13 0.10 0.03 -0.04 0.23 -0.01 0.02 0.21 4 1 0.00 0.26 0.10 -0.05 0.08 0.49 -0.13 -0.03 0.47 5 1 -0.33 0.03 -0.18 0.05 0.01 -0.31 0.14 0.00 -0.28 6 6 0.10 0.06 0.00 0.03 0.01 -0.04 -0.03 -0.03 0.05 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 0.19 -0.06 -0.18 0.13 0.04 9 1 0.30 0.05 0.18 0.11 0.01 0.11 -0.06 -0.02 0.20 10 1 0.30 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 -0.19 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 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 14 1 -0.03 -0.13 0.10 -0.03 0.04 -0.23 -0.01 0.02 0.21 15 1 0.00 0.26 0.10 0.05 -0.08 -0.49 -0.13 -0.03 0.47 16 1 -0.33 0.03 -0.18 -0.05 -0.01 0.31 0.14 0.00 -0.28 10 11 12 AU AU AG Frequencies -- 787.8944 938.1644 938.6626 Red. masses -- 1.2180 2.0449 1.3485 Frc consts -- 0.4455 1.0604 0.7000 IR Inten -- 4.0265 8.9389 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 -0.06 0.06 -0.04 -0.02 0.01 0.02 2 6 -0.02 -0.01 0.00 -0.11 0.03 0.02 0.01 0.01 -0.11 3 1 -0.09 -0.01 0.00 0.04 0.07 0.02 0.06 0.01 0.00 4 1 0.00 0.06 0.10 -0.26 -0.36 -0.25 -0.20 -0.09 0.46 5 1 -0.10 -0.01 -0.05 0.32 0.01 -0.13 -0.02 0.01 0.46 6 6 0.04 0.05 0.05 0.14 -0.06 0.04 0.01 -0.03 0.02 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 0.04 0.03 -0.46 0.18 -0.07 0.04 0.05 -0.03 0.04 10 1 0.04 0.03 -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 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 -0.06 -0.01 0.00 15 1 0.00 0.06 0.10 -0.26 -0.36 -0.25 0.20 0.09 -0.46 16 1 -0.10 -0.01 -0.05 0.32 0.01 -0.13 0.02 -0.01 -0.46 13 14 15 AU AG AG Frequencies -- 940.1304 941.6876 1002.0149 Red. masses -- 1.4023 1.4217 1.8528 Frc consts -- 0.7303 0.7428 1.0960 IR Inten -- 64.6548 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.02 -0.02 0.03 0.02 -0.04 0.06 2 6 0.00 -0.01 0.12 0.06 -0.05 -0.02 0.06 0.01 0.00 3 1 -0.02 -0.02 0.01 -0.23 -0.03 -0.07 0.14 -0.04 0.21 4 1 0.21 0.10 -0.44 0.21 0.32 0.16 0.14 0.07 -0.15 5 1 0.04 -0.01 -0.47 -0.38 -0.03 0.07 -0.02 0.01 0.24 6 6 -0.04 0.02 -0.01 0.00 0.10 -0.04 -0.15 -0.03 -0.08 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 -0.10 9 1 -0.05 0.02 -0.02 -0.19 0.11 -0.19 -0.03 -0.02 0.22 10 1 -0.05 0.02 -0.02 0.19 -0.11 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 0.10 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 0.10 -0.44 -0.21 -0.32 -0.16 -0.14 -0.07 0.15 16 1 0.04 -0.01 -0.47 0.38 0.03 -0.07 0.02 -0.01 -0.24 16 17 18 AG AU AG Frequencies -- 1033.7868 1035.9722 1042.6932 Red. masses -- 2.5096 1.0877 1.3168 Frc consts -- 1.5802 0.6878 0.8435 IR Inten -- 0.0000 19.7585 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.02 0.02 0.05 0.02 0.01 -0.09 2 6 0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 1 0.03 -0.01 -0.22 0.05 0.01 -0.54 -0.19 0.02 0.55 4 1 0.03 0.10 0.25 -0.03 0.05 0.24 0.05 0.00 -0.18 5 1 -0.02 -0.02 -0.27 0.01 -0.01 -0.34 -0.10 0.00 0.28 6 6 -0.15 -0.05 0.21 0.01 0.00 0.01 0.00 0.00 0.07 7 6 0.15 0.05 -0.21 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 0.08 9 1 -0.34 -0.04 0.11 -0.08 0.01 0.03 -0.05 -0.01 -0.06 10 1 0.34 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 -0.08 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 -0.01 0.01 0.00 -0.01 14 1 -0.03 0.01 0.22 0.05 0.01 -0.54 0.19 -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 0.01 -0.01 -0.34 0.10 0.00 -0.28 19 20 21 AU AG AU Frequencies -- 1067.8985 1203.2080 1250.8971 Red. masses -- 1.3466 2.0975 1.4164 Frc consts -- 0.9048 1.7891 1.3058 IR Inten -- 9.5855 0.0000 0.5930 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.04 -0.06 0.13 -0.02 0.06 -0.08 -0.02 2 6 -0.01 0.05 -0.01 0.05 -0.05 0.01 -0.04 0.03 -0.01 3 1 0.40 -0.07 -0.09 -0.29 0.13 -0.07 0.07 -0.08 0.07 4 1 -0.13 -0.17 0.01 0.18 0.21 0.04 -0.13 -0.14 0.01 5 1 0.29 0.04 -0.01 -0.26 -0.04 -0.06 0.14 0.02 0.02 6 6 -0.06 0.04 -0.02 0.02 -0.15 -0.01 -0.03 0.07 0.03 7 6 -0.06 0.04 -0.02 -0.02 0.15 0.01 -0.03 0.07 0.03 8 1 -0.30 0.06 0.05 0.07 0.14 -0.12 0.45 -0.11 -0.07 9 1 0.27 0.00 -0.13 0.24 -0.16 0.26 -0.42 0.10 -0.04 10 1 0.27 0.00 -0.13 -0.24 0.16 -0.26 -0.42 0.10 -0.04 11 1 -0.30 0.06 0.05 -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 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 -0.09 0.29 -0.13 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 0.06 0.14 0.02 0.02 22 23 24 AU AG AG Frequencies -- 1288.9445 1323.0867 1338.9858 Red. masses -- 1.2803 1.1078 1.2604 Frc consts -- 1.2533 1.1426 1.3315 IR Inten -- 6.4605 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 0.02 0.01 -0.01 0.02 -0.06 0.00 2 6 0.01 -0.03 0.00 -0.02 -0.03 -0.01 0.01 0.07 0.00 3 1 0.18 0.03 0.07 0.26 0.02 0.10 -0.53 -0.08 -0.12 4 1 0.06 0.08 0.06 -0.04 -0.06 0.00 -0.03 -0.02 -0.01 5 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 0.25 0.06 0.07 6 6 -0.08 0.00 0.04 -0.03 -0.02 -0.03 -0.01 -0.04 -0.02 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 -0.14 -0.35 0.02 0.16 -0.22 -0.01 0.14 10 1 0.45 -0.06 -0.14 0.35 -0.02 -0.16 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 6 0.01 -0.03 0.00 0.02 0.03 0.01 -0.01 -0.07 0.00 14 1 0.18 0.03 0.07 -0.26 -0.02 -0.10 0.53 0.08 0.12 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 -- 1343.0272 1384.2365 1473.6904 Red. masses -- 1.2404 1.4036 1.1814 Frc consts -- 1.3182 1.5845 1.5117 IR Inten -- 1.3916 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.01 0.01 0.02 0.02 -0.07 -0.01 -0.02 2 6 -0.03 -0.07 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 3 1 0.55 0.07 0.14 0.00 0.02 0.01 0.17 -0.01 0.06 4 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.04 0.22 0.41 0.05 5 1 -0.30 -0.07 -0.07 -0.14 -0.01 -0.01 0.39 -0.02 0.11 6 6 0.03 0.02 -0.01 0.12 -0.03 -0.02 0.03 0.01 -0.01 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 0.03 -0.45 0.03 0.22 -0.09 0.02 0.19 10 1 -0.21 0.05 0.03 0.45 -0.03 -0.22 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 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 0.14 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 -- 1476.1820 1508.7679 1523.4121 Red. masses -- 1.1822 1.1100 1.1069 Frc consts -- 1.5178 1.4887 1.5135 IR Inten -- 1.5112 0.0000 5.6228 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 2 6 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 1 -0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -0.02 4 1 -0.23 -0.43 -0.05 0.06 0.12 0.02 0.04 0.08 0.01 5 1 -0.41 0.03 -0.11 0.12 -0.01 0.02 0.08 -0.01 0.01 6 6 -0.03 -0.01 0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 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 -0.12 0.00 0.47 -0.13 9 1 0.08 -0.02 -0.10 -0.20 -0.02 -0.44 -0.16 -0.03 -0.46 10 1 0.08 -0.02 -0.10 0.20 0.02 0.44 -0.16 -0.03 -0.46 11 1 -0.01 0.11 -0.04 0.02 -0.46 0.12 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 6 0.02 0.02 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 -0.12 -0.02 0.04 0.08 0.01 16 1 -0.41 0.03 -0.11 -0.12 0.01 -0.02 0.08 -0.01 0.01 31 32 33 AG AU AG Frequencies -- 1730.9420 1734.2280 3021.7548 Red. masses -- 4.4553 4.5032 1.0619 Frc consts -- 7.8650 7.9797 5.7128 IR Inten -- 0.0000 18.1382 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.10 -0.07 0.27 0.10 0.07 0.00 0.00 0.00 2 6 0.23 0.12 0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 3 1 0.25 -0.13 0.07 -0.26 0.13 -0.07 0.00 -0.02 0.00 4 1 0.02 -0.32 0.02 -0.03 0.32 -0.01 0.00 0.00 0.00 5 1 -0.31 0.17 -0.08 0.30 -0.17 0.08 0.00 0.01 0.00 6 6 0.04 0.01 0.01 -0.05 -0.01 -0.01 -0.01 0.01 -0.05 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 0.19 0.20 0.57 9 1 -0.11 0.01 -0.02 0.13 -0.02 0.01 -0.04 -0.32 0.00 10 1 0.11 -0.01 0.02 0.13 -0.02 0.01 0.04 0.32 0.00 11 1 -0.10 0.03 0.00 -0.07 0.03 -0.01 -0.19 -0.20 -0.57 12 6 0.26 0.10 0.07 0.27 0.10 0.07 0.00 0.00 0.00 13 6 -0.23 -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 0.13 -0.07 0.00 0.02 0.00 15 1 -0.02 0.32 -0.02 -0.03 0.32 -0.01 0.00 0.00 0.00 16 1 0.31 -0.17 0.08 0.30 -0.17 0.08 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.3979 3060.3226 3080.3243 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7461 6.0600 6.1635 IR Inten -- 53.6381 0.0000 35.8367 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 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.01 -0.02 0.05 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 7 6 0.01 -0.02 0.05 0.01 0.06 0.02 -0.01 -0.06 -0.03 8 1 -0.18 -0.19 -0.54 0.09 0.08 0.28 0.11 0.11 0.34 9 1 0.04 0.38 0.00 0.06 0.63 -0.02 0.06 0.58 -0.02 10 1 0.04 0.38 0.00 -0.06 -0.63 0.02 0.06 0.58 -0.02 11 1 -0.18 -0.19 -0.54 -0.09 -0.08 -0.28 0.11 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 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 -- 3135.9278 3136.9918 3155.4712 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2551 IR Inten -- 0.0000 56.0708 14.7109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 3 1 -0.01 0.68 -0.01 -0.01 0.67 -0.01 0.00 -0.16 0.00 4 1 0.14 -0.08 0.04 0.14 -0.08 0.04 0.34 -0.20 0.09 5 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.00 0.00 -0.01 0.00 10 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 11 1 -0.01 -0.01 -0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 14 1 0.01 -0.68 0.01 -0.01 0.67 -0.01 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 -- 3155.7301 3233.8820 3233.9091 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.03 0.03 0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 3 1 0.00 0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 4 1 -0.34 0.20 -0.09 -0.47 0.26 -0.13 0.47 -0.26 0.13 5 1 -0.01 -0.55 0.01 0.02 0.43 0.00 -0.02 -0.43 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 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 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 -0.43 0.00 -0.02 -0.43 0.00 ------------------- - Thermochemistry - ------------------- Temperature 0.100 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 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 -- 110.921551351.933201372.89088 X 0.99994 0.00159 0.01084 Y -0.00211 0.99885 0.04782 Z -0.01075 -0.04784 0.99880 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78086 0.06407 0.06309 Rotational constants (GHZ): 16.27043 1.33493 1.31456 Zero-point vibrational energy 374119.9 (Joules/Mol) 89.41680 (Kcal/Mol) Vibrational temperatures: 104.91 115.71 172.79 316.61 501.94 (Kelvin) 567.40 664.45 900.27 963.25 1133.60 1349.81 1350.52 1352.64 1354.88 1441.67 1487.39 1490.53 1500.20 1536.47 1731.15 1799.76 1854.50 1903.62 1926.50 1932.31 1991.61 2120.31 2123.89 2170.78 2191.85 2490.44 2495.16 4347.63 4361.50 4403.12 4431.89 4511.90 4513.43 4540.01 4540.39 4652.83 4652.87 Zero-point correction= 0.142495 (Hartree/Particle) Thermal correction to Energy= 0.142496 Thermal correction to Enthalpy= 0.142496 Thermal correction to Gibbs Free Energy= 0.142496 Sum of electronic and zero-point Energies= -234.469210 Sum of electronic and thermal Energies= -234.469209 Sum of electronic and thermal Enthalpies= -234.469209 Sum of electronic and thermal Free Energies= -234.469209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.417 5.962 2.361 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -0.616 Rotational 0.000 2.981 2.976 Vibrational 89.417 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -1.221292 -2.812129 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-01 -1.220290 -2.809821 Rotational 0.997695D+00 -0.001002 -0.002308 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018819 0.000005967 0.000026135 2 6 -0.000013604 -0.000014083 0.000005156 3 1 -0.000008174 -0.000001871 -0.000017368 4 1 0.000009198 0.000006255 -0.000010778 5 1 0.000002788 0.000004713 -0.000005599 6 6 -0.000013386 0.000015765 -0.000035336 7 6 0.000013386 -0.000015765 0.000035336 8 1 -0.000009169 0.000004206 0.000002073 9 1 0.000001068 -0.000003853 0.000008945 10 1 -0.000001068 0.000003853 -0.000008945 11 1 0.000009169 -0.000004206 -0.000002073 12 6 -0.000018819 -0.000005967 -0.000026135 13 6 0.000013604 0.000014083 -0.000005156 14 1 0.000008174 0.000001871 0.000017368 15 1 -0.000009198 -0.000006255 0.000010778 16 1 -0.000002788 -0.000004713 0.000005599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035336 RMS 0.000012965 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 0.00352 0.01123 Eigenvalues --- 0.01252 0.01448 0.02852 0.02996 0.03445 Eigenvalues --- 0.04584 0.04837 0.06021 0.06190 0.06673 Eigenvalues --- 0.07622 0.08233 0.08785 0.08858 0.11707 Eigenvalues --- 0.13024 0.14215 0.15230 0.17127 0.17254 Eigenvalues --- 0.20252 0.21385 0.24102 0.30958 0.43229 Eigenvalues --- 0.50989 0.58333 0.58574 0.69750 0.74491 Eigenvalues --- 0.81606 0.82359 0.84114 0.95198 0.96775 Eigenvalues --- 1.48123 1.48144 Angle between quadratic step and forces= 58.14 degrees. ClnCor: largest displacement from symmetrization is 2.53D-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 -0.000010 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.55132 0.00002 0.00000 -0.00004 -0.00004 3.55128 Y1 -0.84687 0.00001 0.00000 -0.00006 -0.00007 -0.84694 Z1 -0.30978 0.00003 0.00000 0.00012 0.00015 -0.30963 X2 5.66774 -0.00001 0.00000 -0.00008 -0.00008 5.66766 Y2 0.41024 -0.00001 0.00000 -0.00003 -0.00005 0.41019 Z2 0.22944 0.00001 0.00000 0.00013 0.00019 0.22963 X3 3.57600 -0.00001 0.00000 -0.00014 -0.00015 3.57586 Y3 -2.90966 0.00000 0.00000 -0.00007 -0.00009 -2.90975 Z3 -0.26980 -0.00002 0.00000 -0.00024 -0.00021 -0.27001 X4 7.41673 0.00001 0.00000 0.00013 0.00012 7.41685 Y4 -0.56037 0.00001 0.00000 0.00019 0.00017 -0.56020 Z4 0.69550 -0.00001 0.00000 -0.00013 -0.00005 0.69545 X5 5.73494 0.00000 0.00000 -0.00016 -0.00015 5.73479 Y5 2.46609 0.00000 0.00000 -0.00001 -0.00003 2.46605 Z5 0.21724 -0.00001 0.00000 -0.00006 0.00000 0.21724 X6 1.05276 -0.00001 0.00000 -0.00003 -0.00002 1.05273 Y6 0.34500 0.00002 0.00000 -0.00002 -0.00002 0.34498 Z6 -0.95518 -0.00004 0.00000 -0.00007 -0.00006 -0.95524 X7 -1.05276 0.00001 0.00000 0.00003 0.00002 -1.05273 Y7 -0.34500 -0.00002 0.00000 0.00002 0.00002 -0.34498 Z7 0.95518 0.00004 0.00000 0.00007 0.00006 0.95524 X8 0.44439 -0.00001 0.00000 -0.00015 -0.00012 0.44427 Y8 -0.27508 0.00000 0.00000 -0.00007 -0.00007 -0.27515 Z8 -2.84309 0.00000 0.00000 0.00000 0.00001 -2.84308 X9 1.26256 0.00000 0.00000 0.00002 0.00004 1.26260 Y9 2.40725 0.00000 0.00000 -0.00004 -0.00004 2.40721 Z9 -1.04533 0.00001 0.00000 0.00000 0.00002 -1.04531 X10 -1.26256 0.00000 0.00000 -0.00002 -0.00004 -1.26260 Y10 -2.40725 0.00000 0.00000 0.00004 0.00004 -2.40721 Z10 1.04533 -0.00001 0.00000 0.00000 -0.00002 1.04531 X11 -0.44439 0.00001 0.00000 0.00015 0.00012 -0.44427 Y11 0.27508 0.00000 0.00000 0.00007 0.00007 0.27515 Z11 2.84309 0.00000 0.00000 0.00000 -0.00001 2.84308 X12 -3.55132 -0.00002 0.00000 0.00004 0.00004 -3.55128 Y12 0.84687 -0.00001 0.00000 0.00006 0.00007 0.84694 Z12 0.30978 -0.00003 0.00000 -0.00012 -0.00015 0.30963 X13 -5.66774 0.00001 0.00000 0.00008 0.00008 -5.66766 Y13 -0.41024 0.00001 0.00000 0.00003 0.00005 -0.41019 Z13 -0.22944 -0.00001 0.00000 -0.00013 -0.00019 -0.22963 X14 -3.57600 0.00001 0.00000 0.00014 0.00015 -3.57586 Y14 2.90966 0.00000 0.00000 0.00007 0.00009 2.90975 Z14 0.26980 0.00002 0.00000 0.00024 0.00021 0.27001 X15 -7.41673 -0.00001 0.00000 -0.00013 -0.00012 -7.41685 Y15 0.56037 -0.00001 0.00000 -0.00019 -0.00017 0.56020 Z15 -0.69550 0.00001 0.00000 0.00013 0.00005 -0.69545 X16 -5.73494 0.00000 0.00000 0.00016 0.00015 -5.73479 Y16 -2.46609 0.00000 0.00000 0.00001 0.00003 -2.46605 Z16 -0.21724 0.00001 0.00000 0.00006 0.00000 -0.21724 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.468877D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP87|Freq|RB3LYP|6-31G(d)|C6H10|KK2311|30- Nov-2013|0||# freq b3lyp/6-31g(d) geom=connectivity temperature=0.1||K K_freq_E_0.1||0,1|C,1.879277,-0.448145,-0.163928|C,2.999239,0.217088,0 .121413|H,1.89234,-1.539727,-0.142771|H,3.924765,-0.296535,0.368045|H, 3.034798,1.304996,0.114961|C,0.557094,0.182566,-0.505462|C,-0.557094,- 0.182566,0.505462|H,0.235163,-0.145565,-1.504498|H,0.668118,1.273862,- 0.553165|H,-0.668118,-1.273862,0.553165|H,-0.235163,0.145565,1.504498| C,-1.879277,0.448145,0.163928|C,-2.999239,-0.217088,-0.121413|H,-1.892 34,1.539727,0.142771|H,-3.924765,0.296535,-0.368045|H,-3.034798,-1.304 996,-0.114961||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117049|RMS D=2.194e-009|RMSF=1.297e-005|ZeroPoint=0.1424947|Thermal=0.1424957|Dip ole=0.,0.,0.|DipoleDeriv=0.2102204,0.0195871,0.0962987,-0.149568,0.140 1152,0.0014714,0.1959238,-0.0017878,-0.1405674,-0.1423213,-0.0571622,0 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0.0017878,-0.1405674,-0.1423213,-0.0571622,0.0674001,-0.0194303,0.1035 547,-0.0292249,0.0461163,-0.0179494,-0.2818022,0.0037531,-0.0122847,-0 .0234461,0.0239082,-0.1415628,0.0047934,-0.0432849,0.010135,0.0969841, -0.0930749,0.0470166,-0.0530053,0.0683155,0.006961,0.021271,-0.0771686 ,0.0128153,0.1276551,0.0474812,0.032896,-0.022864,-0.0146688,-0.114294 2,0.0015147,-0.0177751,0.0112323,0.120639|Polar=93.2578571,8.4044227,5 8.886196,9.3185764,1.3159244,37.7372988|PG=CI [X(C6H10)]|NImag=0||0.72 288855,0.14014738,0.68281130,0.14353711,0.02841770,0.18865326,-0.42864 516,-0.19442764,-0.09613865,0.77213153,-0.19226439,-0.23127967,-0.0479 1138,0.09225916,0.69524470,-0.09647767,-0.04846567,-0.07164674,0.17251 694,0.01634173,0.14843121,-0.05671567,0.00705239,-0.00420387,0.0026922 0,-0.02995303,-0.00035975,0.05788856,0.00334530,-0.32358453,0.00486540 ,0.00157848,-0.01490766,0.00066406,-0.00357604,0.34755805,-0.00406235, 0.00601110,-0.04194547,-0.00095452,-0.00775420,0.00549904,0.00841327,- 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 30 21:56:33 2013.