Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5236. 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\new anti 2\KK_01_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_sym_0_1 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87939 -0.4413 -0.18035 C 2.99889 0.20345 0.15025 H 1.89051 -1.53222 -0.22442 H 3.92219 -0.32584 0.37069 H 3.0363 1.28973 0.20903 C 0.56016 0.21134 -0.49065 C -0.56016 -0.21134 0.49065 H 0.24314 -0.05585 -1.50923 H 0.67327 1.30331 -0.47244 H -0.67327 -1.30331 0.47244 H -0.24314 0.05585 1.50923 C -1.87939 0.4413 0.18035 C -2.99889 -0.20345 -0.15025 H -1.89051 1.53222 0.22442 H -3.92219 0.32584 -0.37069 H -3.0363 -1.28973 -0.20903 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 1.879393 -0.441299 -0.180350 2 6 0 2.998889 0.203451 0.150246 3 1 0 1.890513 -1.532218 -0.224416 4 1 0 3.922191 -0.325843 0.370690 5 1 0 3.036304 1.289726 0.209031 6 6 0 0.560155 0.211338 -0.490651 7 6 0 -0.560155 -0.211338 0.490651 8 1 0 0.243144 -0.055851 -1.509227 9 1 0 0.673265 1.303310 -0.472436 10 1 0 -0.673265 -1.303310 0.472436 11 1 0 -0.243144 0.055851 1.509227 12 6 0 -1.879393 0.441299 0.180350 13 6 0 -2.998889 -0.203451 -0.150246 14 1 0 -1.890513 1.532218 0.224416 15 1 0 -3.922191 0.325843 -0.370690 16 1 0 -3.036304 -1.289726 -0.209031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333517 0.000000 3 H 1.091865 2.093183 0.000000 4 H 2.118962 1.086846 2.436639 0.000000 5 H 2.118138 1.088508 3.076375 1.849593 0.000000 6 C 1.504198 2.521554 2.209235 3.511945 2.789944 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 2.646875 3.095711 3.731021 2.459377 10 H 2.772229 3.982317 2.666638 4.699363 4.533665 11 H 2.758078 3.518436 3.174897 4.334971 3.737343 12 C 3.877829 4.884170 4.274435 5.855178 4.988459 13 C 4.884170 6.019070 5.067285 6.941736 6.227537 14 H 4.274435 5.067285 4.887574 6.104205 4.932805 15 H 5.855178 6.941736 6.104205 7.906242 7.048815 16 H 4.988459 6.227537 4.932805 7.048815 6.610969 6 7 8 9 10 6 C 0.000000 7 C 1.548129 0.000000 8 H 1.099720 2.160782 0.000000 9 H 1.097966 2.177848 1.762742 0.000000 10 H 2.177848 1.097966 2.514547 3.082271 0.000000 11 H 2.160782 1.099720 3.059415 2.514547 1.762742 12 C 2.540575 1.504198 2.758078 2.772229 2.140962 13 C 3.599267 2.521554 3.518436 3.982317 2.646875 14 H 2.874338 2.209235 3.174897 2.666638 3.095711 15 H 4.485413 3.511945 4.334971 4.699363 3.731021 16 H 3.907303 2.789944 3.737343 4.533665 2.459377 11 12 13 14 15 11 H 0.000000 12 C 2.142847 0.000000 13 C 3.227262 1.333517 0.000000 14 H 2.558168 1.091865 2.093183 0.000000 15 H 4.140335 2.118962 1.086846 2.436639 0.000000 16 H 3.544676 2.118138 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 1.879393 -0.441299 -0.180350 2 6 0 2.998889 0.203451 0.150246 3 1 0 1.890513 -1.532218 -0.224416 4 1 0 3.922191 -0.325843 0.370690 5 1 0 3.036304 1.289726 0.209031 6 6 0 0.560155 0.211338 -0.490651 7 6 0 -0.560155 -0.211338 0.490651 8 1 0 0.243144 -0.055851 -1.509227 9 1 0 0.673265 1.303310 -0.472436 10 1 0 -0.673265 -1.303310 0.472436 11 1 0 -0.243144 0.055851 1.509227 12 6 0 -1.879393 0.441299 0.180350 13 6 0 -2.998889 -0.203451 -0.150246 14 1 0 -1.890513 1.532218 0.224416 15 1 0 -3.922191 0.325843 -0.370690 16 1 0 -3.036304 -1.289726 -0.209031 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2704369 1.3349338 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 211.4890406213 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) = -234.611710214 A.U. after 13 cycles NFock= 13 Conv=0.25D-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= 8.03D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.56D-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= 8.04D-11 9.42D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.29D-13 4.76D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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 0.24364 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37518 0.37744 0.48795 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60563 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 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 1.10446 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 2.61736 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 4.770407 0.684995 0.367102 -0.024703 -0.035272 0.388354 2 C 0.684995 5.007030 -0.047488 0.365379 0.368720 -0.032349 3 H 0.367102 -0.047488 0.610133 -0.008200 0.006120 -0.056890 4 H -0.024703 0.365379 -0.008200 0.568441 -0.043775 0.004903 5 H -0.035272 0.368720 0.006120 -0.043775 0.574895 -0.012411 6 C 0.388354 -0.032349 -0.056890 0.004903 -0.012411 5.054551 7 C -0.041046 -0.001603 -0.002103 -0.000103 0.000191 0.351926 8 H -0.032384 0.000825 -0.001958 -0.000207 0.000154 0.363100 9 H -0.037941 -0.006777 0.005400 0.000054 0.007091 0.367800 10 H -0.002063 0.000082 0.004039 0.000005 0.000020 -0.038449 11 H 0.000500 0.001655 -0.000168 -0.000051 0.000066 -0.044000 12 C 0.003962 -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 -0.032384 -0.037941 -0.002063 0.000500 0.003962 2 C -0.001603 0.000825 -0.006777 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 0.007091 0.000020 0.000066 -0.000008 6 C 0.351926 0.363100 0.367800 -0.038449 -0.044000 -0.041046 7 C 5.054551 -0.044000 -0.038449 0.367800 0.363100 0.388354 8 H -0.044000 0.596276 -0.035492 -0.004591 0.006300 0.000500 9 H -0.038449 -0.035492 0.597701 0.005352 -0.004591 -0.002063 10 H 0.367800 -0.004591 0.005352 0.597701 -0.035492 -0.037941 11 H 0.363100 0.006300 -0.004591 -0.035492 0.596276 -0.032384 12 C 0.388354 0.000500 -0.002063 -0.037941 -0.032384 4.770407 13 C -0.032349 0.001655 0.000082 -0.006777 0.000825 0.684995 14 H -0.056890 -0.000168 0.004039 0.005400 -0.001958 0.367102 15 H 0.004903 -0.000051 0.000005 0.000054 -0.000207 -0.024703 16 H -0.012411 0.000066 0.000020 0.007091 0.000154 -0.035272 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 -0.032349 -0.056890 0.004903 -0.012411 8 H 0.001655 -0.000168 -0.000051 0.000066 9 H 0.000082 0.004039 0.000005 0.000020 10 H -0.006777 0.005400 0.000054 0.007091 11 H 0.000825 -0.001958 -0.000207 0.000154 12 C 0.684995 0.367102 -0.024703 -0.035272 13 C 5.007030 -0.047488 0.365379 0.368720 14 H -0.047488 0.610133 -0.008200 0.006120 15 H 0.365379 -0.008200 0.568441 -0.043775 16 H 0.368720 0.006120 -0.043775 0.574895 Mulliken charges: 1 1 C -0.041889 2 C -0.340423 3 H 0.123977 4 H 0.138254 5 H 0.134208 6 C -0.301871 7 C -0.301871 8 H 0.149975 9 H 0.137768 10 H 0.137768 11 H 0.149975 12 C -0.041889 13 C -0.340423 14 H 0.123977 15 H 0.138254 16 H 0.134208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082089 2 C -0.067961 6 C -0.014128 7 C -0.014128 12 C 0.082089 13 C -0.067961 APT charges: 1 1 C 0.069927 2 C -0.106848 3 H -0.013615 4 H 0.013845 5 H 0.017944 6 C 0.103698 7 C 0.103698 8 H -0.043779 9 H -0.041171 10 H -0.041171 11 H -0.043779 12 C 0.069927 13 C -0.106848 14 H -0.013615 15 H 0.013845 16 H 0.017944 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056312 2 C -0.075059 6 C 0.018747 7 C 0.018747 12 C 0.056312 13 C -0.075059 Electronic spatial extent (au): = 926.1743 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= -38.3824 YY= -35.8006 ZZ= -40.5350 XY= -0.1561 XZ= 1.1448 YZ= 0.4349 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1431 YY= 2.4388 ZZ= -2.2957 XY= -0.1561 XZ= 1.1448 YZ= 0.4349 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= -1038.3830 YYYY= -100.4449 ZZZZ= -83.7987 XXXY= -8.2689 XXXZ= 27.3412 YYYX= 1.1975 YYYZ= 0.9386 ZZZX= -0.3361 ZZZY= 0.9053 XXYY= -187.0840 XXZZ= -215.8764 YYZZ= -33.4123 XXYZ= 0.1759 YYXZ= 0.4424 ZZXY= -0.0987 N-N= 2.114890406213D+02 E-N=-9.649447169651D+02 KE= 2.322230870960D+02 Symmetry AG KE= 1.176805920146D+02 Symmetry AU KE= 1.145424950815D+02 Exact polarizability: 93.182 7.750 58.622 10.105 2.590 38.076 Approx polarizability: 117.297 18.348 87.050 17.269 6.631 54.746 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 --- -9.5007 -0.0008 -0.0006 -0.0006 3.6864 13.3600 Low frequencies --- 74.2589 80.9794 121.4034 Diagonal vibrational polarizability: 1.5827371 0.9486234 3.7879045 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 -- 74.2589 80.9794 121.3971 Red. masses -- 2.7376 2.6600 2.4736 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0198 0.1169 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 0.03 0.13 2 6 -0.06 -0.02 0.22 -0.04 0.18 0.02 0.13 -0.01 -0.10 3 1 0.07 0.01 -0.31 0.19 -0.01 0.17 -0.06 0.02 0.29 4 1 -0.07 -0.03 0.26 0.02 0.32 0.11 0.11 -0.06 -0.13 5 1 -0.11 -0.03 0.44 -0.18 0.19 -0.11 0.23 -0.01 -0.27 6 6 0.04 0.01 -0.13 -0.01 -0.18 -0.06 0.06 0.08 0.11 7 6 0.04 0.01 -0.13 -0.01 -0.18 -0.06 -0.06 -0.08 -0.11 8 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 0.19 0.25 0.02 9 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 0.06 0.08 0.29 10 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 -0.06 -0.08 -0.29 11 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 -0.19 -0.25 -0.02 12 6 0.02 0.00 -0.10 0.05 0.00 0.05 -0.03 -0.03 -0.13 13 6 -0.06 -0.02 0.22 -0.04 0.18 0.02 -0.13 0.01 0.10 14 1 0.07 0.01 -0.31 0.19 -0.01 0.17 0.06 -0.02 -0.29 15 1 -0.07 -0.03 0.26 0.02 0.32 0.11 -0.11 0.06 0.13 16 1 -0.11 -0.03 0.44 -0.18 0.19 -0.11 -0.23 0.01 0.27 4 5 6 AU AG AG Frequencies -- 220.7332 348.7962 394.5580 Red. masses -- 1.7637 2.4929 1.9813 Frc consts -- 0.0506 0.1787 0.1817 IR Inten -- 0.1579 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.10 0.17 -0.01 -0.04 -0.02 0.15 -0.01 2 6 0.01 -0.05 0.03 0.16 0.00 0.02 0.08 -0.05 0.03 3 1 -0.17 0.00 0.41 0.30 0.00 -0.29 -0.12 0.14 0.10 4 1 -0.08 -0.12 0.26 0.21 0.00 -0.18 -0.08 -0.30 0.12 5 1 0.17 -0.03 -0.27 0.11 -0.01 0.28 0.38 -0.06 -0.01 6 6 0.02 0.04 -0.13 0.07 -0.09 0.00 -0.06 0.04 -0.07 7 6 0.02 0.04 -0.13 -0.07 0.09 0.00 0.06 -0.04 0.07 8 1 0.10 -0.04 -0.13 0.11 -0.22 0.02 -0.09 -0.17 -0.01 9 1 0.03 0.04 -0.20 0.06 -0.08 -0.16 -0.23 0.06 -0.23 10 1 0.03 0.04 -0.20 -0.06 0.08 0.16 0.23 -0.06 0.23 11 1 0.10 -0.04 -0.13 -0.11 0.22 -0.02 0.09 0.17 0.01 12 6 -0.04 0.01 0.10 -0.17 0.01 0.04 0.02 -0.15 0.01 13 6 0.01 -0.05 0.03 -0.16 0.00 -0.02 -0.08 0.05 -0.03 14 1 -0.17 0.00 0.41 -0.30 0.00 0.29 0.12 -0.14 -0.10 15 1 -0.08 -0.12 0.26 -0.21 0.00 0.18 0.08 0.30 -0.12 16 1 0.17 -0.03 -0.27 -0.11 0.01 -0.28 -0.38 0.06 0.01 7 8 9 AU AG AU Frequencies -- 462.2014 625.7577 669.5807 Red. masses -- 1.9605 1.5562 1.4850 Frc consts -- 0.2468 0.3590 0.3923 IR Inten -- 2.8951 0.0000 20.0181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 -0.08 0.03 0.11 0.04 0.02 -0.12 2 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 3 1 -0.04 -0.13 0.09 -0.03 0.05 -0.23 -0.01 0.00 0.21 4 1 0.00 0.26 0.11 0.05 -0.05 -0.49 -0.13 -0.05 0.47 5 1 -0.33 0.04 -0.18 -0.06 -0.03 0.31 0.14 0.02 -0.28 6 6 0.10 0.06 0.01 -0.03 -0.01 0.04 -0.03 -0.03 0.05 7 6 0.10 0.06 0.01 0.03 0.01 -0.04 -0.03 -0.03 0.05 8 1 0.06 0.28 -0.03 0.09 -0.19 0.05 -0.18 0.13 0.05 9 1 0.30 0.04 0.19 -0.11 0.00 -0.11 -0.06 -0.03 0.19 10 1 0.30 0.04 0.19 0.11 0.00 0.11 -0.06 -0.03 0.19 11 1 0.06 0.28 -0.03 -0.09 0.19 -0.05 -0.18 0.13 0.05 12 6 0.00 -0.13 0.00 0.08 -0.03 -0.11 0.04 0.02 -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 0.09 0.03 -0.05 0.23 -0.01 0.00 0.21 15 1 0.00 0.26 0.11 -0.05 0.05 0.49 -0.13 -0.05 0.47 16 1 -0.33 0.04 -0.18 0.06 0.03 -0.31 0.14 0.02 -0.28 10 11 12 AU AU AG Frequencies -- 788.4275 938.1695 938.4448 Red. masses -- 1.2170 1.9937 1.3478 Frc consts -- 0.4457 1.0339 0.6994 IR Inten -- 4.0122 12.6600 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 0.03 0.01 0.02 -0.11 3 1 -0.09 -0.01 0.00 0.04 0.06 0.02 0.05 0.01 0.00 4 1 0.00 0.06 0.10 -0.24 -0.32 -0.30 -0.20 -0.11 0.46 5 1 -0.10 -0.01 -0.05 0.32 0.02 -0.17 -0.03 -0.01 0.46 6 6 0.04 0.05 0.06 0.13 -0.06 0.04 0.01 -0.03 0.02 7 6 0.04 0.05 0.06 0.13 -0.06 0.04 -0.01 0.03 -0.02 8 1 -0.16 -0.40 0.24 0.15 -0.07 0.04 0.02 0.00 0.01 9 1 0.04 0.05 -0.46 0.17 -0.07 0.04 0.05 -0.03 0.04 10 1 0.04 0.05 -0.46 0.17 -0.07 0.04 -0.05 0.03 -0.04 11 1 -0.16 -0.40 0.24 0.15 -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 0.03 -0.01 -0.02 0.11 14 1 -0.09 -0.01 0.00 0.04 0.06 0.02 -0.05 -0.01 0.00 15 1 0.00 0.06 0.10 -0.24 -0.32 -0.30 0.20 0.11 -0.46 16 1 -0.10 -0.01 -0.05 0.32 0.02 -0.17 0.03 0.01 -0.46 13 14 15 AU AG AG Frequencies -- 939.9665 941.4117 1002.1970 Red. masses -- 1.4275 1.4206 1.8533 Frc consts -- 0.7431 0.7418 1.0967 IR Inten -- 60.9955 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 -0.05 0.06 2 6 0.01 -0.02 0.12 0.06 -0.05 -0.02 0.06 0.01 0.00 3 1 -0.02 -0.02 0.01 -0.23 -0.02 -0.07 0.14 -0.05 0.20 4 1 0.23 0.14 -0.42 0.21 0.31 0.18 0.14 0.08 -0.15 5 1 0.02 0.02 -0.47 -0.38 -0.03 0.06 -0.02 0.00 0.24 6 6 -0.05 0.02 -0.01 0.00 0.10 -0.04 -0.15 -0.02 -0.08 7 6 -0.05 0.02 -0.01 0.00 -0.10 0.04 0.15 0.02 0.08 8 1 -0.07 0.02 -0.01 0.04 -0.11 0.00 -0.38 0.31 -0.09 9 1 -0.06 0.02 -0.02 -0.19 0.12 -0.18 -0.03 -0.04 0.22 10 1 -0.06 0.02 -0.02 0.19 -0.12 0.18 0.03 0.04 -0.22 11 1 -0.07 0.02 -0.01 -0.04 0.11 0.00 0.38 -0.31 0.09 12 6 0.03 -0.02 -0.03 -0.02 0.02 -0.03 -0.02 0.05 -0.06 13 6 0.01 -0.02 0.12 -0.06 0.05 0.02 -0.06 -0.01 0.00 14 1 -0.02 -0.02 0.01 0.23 0.02 0.07 -0.14 0.05 -0.20 15 1 0.23 0.14 -0.42 -0.21 -0.31 -0.18 -0.14 -0.08 0.15 16 1 0.02 0.02 -0.47 0.38 0.03 -0.06 0.02 0.00 -0.24 16 17 18 AG AU AG Frequencies -- 1033.7592 1035.8413 1042.5625 Red. masses -- 2.5079 1.0877 1.3170 Frc consts -- 1.5791 0.6876 0.8434 IR Inten -- 0.0000 19.7159 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.02 0.01 0.05 0.02 0.01 -0.09 2 6 0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 3 1 0.04 0.00 -0.22 0.05 0.04 -0.54 -0.20 -0.02 0.55 4 1 0.03 0.09 0.26 -0.03 0.03 0.24 0.05 0.02 -0.18 5 1 -0.02 0.00 -0.27 0.02 0.01 -0.34 -0.10 -0.02 0.27 6 6 -0.15 -0.07 0.20 0.01 0.00 0.01 0.00 -0.01 0.07 7 6 0.15 0.07 -0.20 0.01 0.00 0.01 0.00 0.01 -0.07 8 1 -0.15 -0.17 0.23 0.11 -0.05 -0.01 0.03 -0.09 0.08 9 1 -0.35 -0.04 0.11 -0.08 0.01 0.03 -0.05 0.00 -0.06 10 1 0.35 0.04 -0.11 -0.08 0.01 0.03 0.05 0.00 0.06 11 1 0.15 0.17 -0.23 0.11 -0.05 -0.01 -0.03 0.09 -0.08 12 6 -0.02 0.01 0.02 -0.02 0.01 0.05 -0.02 -0.01 0.09 13 6 -0.03 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 14 1 -0.04 0.00 0.22 0.05 0.04 -0.54 0.20 0.02 -0.55 15 1 -0.03 -0.09 -0.26 -0.03 0.03 0.24 -0.05 -0.02 0.18 16 1 0.02 0.00 0.27 0.02 0.01 -0.34 0.10 0.02 -0.27 19 20 21 AU AG AU Frequencies -- 1068.0990 1203.2404 1250.7044 Red. masses -- 1.3463 2.0964 1.4150 Frc consts -- 0.9049 1.7883 1.3041 IR Inten -- 9.5856 0.0000 0.5951 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.04 -0.06 0.13 -0.01 0.06 -0.08 -0.02 2 6 -0.01 0.05 0.00 0.05 -0.06 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 0.06 4 1 -0.13 -0.17 0.00 0.18 0.21 0.06 -0.13 -0.14 0.00 5 1 0.29 0.04 -0.01 -0.26 -0.03 -0.07 0.14 0.02 0.02 6 6 -0.06 0.04 -0.02 0.02 -0.15 -0.02 -0.03 0.07 0.03 7 6 -0.06 0.04 -0.02 -0.02 0.15 0.02 -0.03 0.07 0.03 8 1 -0.30 0.06 0.05 0.07 0.15 -0.11 0.45 -0.11 -0.08 9 1 0.27 0.00 -0.13 0.24 -0.17 0.26 -0.42 0.11 -0.03 10 1 0.27 0.00 -0.13 -0.24 0.17 -0.26 -0.42 0.11 -0.03 11 1 -0.30 0.06 0.05 -0.07 -0.15 0.11 0.45 -0.11 -0.08 12 6 0.02 -0.07 0.04 0.06 -0.13 0.01 0.06 -0.08 -0.02 13 6 -0.01 0.05 0.00 -0.05 0.06 -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 0.06 15 1 -0.13 -0.17 0.00 -0.18 -0.21 -0.06 -0.13 -0.14 0.00 16 1 0.29 0.04 -0.01 0.26 0.03 0.07 0.14 0.02 0.02 22 23 24 AU AG AG Frequencies -- 1289.1968 1323.3325 1338.6830 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1434 1.3308 IR Inten -- 6.4349 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 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 0.01 3 1 0.18 0.03 0.07 0.26 0.01 0.10 -0.53 -0.07 -0.13 4 1 0.06 0.08 0.07 -0.04 -0.06 -0.01 -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 -0.01 0.04 -0.03 -0.02 -0.03 -0.01 -0.04 -0.02 7 6 -0.08 -0.01 0.04 0.03 0.02 0.03 0.01 0.04 0.02 8 1 0.44 -0.03 -0.11 0.45 0.03 -0.20 0.18 0.04 -0.11 9 1 0.45 -0.05 -0.14 -0.35 0.01 0.15 -0.23 -0.02 0.14 10 1 0.45 -0.05 -0.14 0.35 -0.01 -0.15 0.23 0.02 -0.14 11 1 0.44 -0.03 -0.11 -0.45 -0.03 0.20 -0.18 -0.04 0.11 12 6 -0.02 0.03 -0.03 -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 -0.01 14 1 0.18 0.03 0.07 -0.26 -0.01 -0.10 0.53 0.07 0.13 15 1 0.06 0.08 0.07 0.04 0.06 0.01 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 -- 1342.6184 1384.5190 1473.7608 Red. masses -- 1.2415 1.4046 1.1814 Frc consts -- 1.3186 1.5863 1.5118 IR Inten -- 1.3936 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 -0.01 -0.01 -0.02 -0.01 3 1 0.55 0.06 0.15 0.00 0.02 0.01 0.17 -0.01 0.06 4 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.05 0.22 0.40 0.08 5 1 -0.30 -0.07 -0.08 -0.14 -0.01 -0.01 0.39 -0.03 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 0.00 0.03 -0.41 0.00 0.14 0.01 -0.17 0.05 9 1 -0.21 0.05 0.03 -0.45 0.02 0.22 -0.09 0.01 0.19 10 1 -0.21 0.05 0.03 0.45 -0.02 -0.22 0.09 -0.01 -0.19 11 1 -0.07 0.00 0.03 0.41 0.00 -0.14 -0.01 0.17 -0.05 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 0.01 0.01 0.02 0.01 14 1 0.55 0.06 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 0.05 -0.22 -0.40 -0.08 16 1 -0.30 -0.07 -0.08 0.14 0.01 0.01 -0.39 0.03 -0.11 28 29 30 AU AG AU Frequencies -- 1476.1875 1509.2594 1523.7068 Red. masses -- 1.1824 1.1105 1.1070 Frc consts -- 1.5181 1.4903 1.5143 IR Inten -- 1.5105 0.0000 5.6262 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 0.01 -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 -0.42 -0.08 0.07 0.12 0.03 0.04 0.08 0.02 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 0.47 -0.10 0.00 0.48 -0.10 9 1 0.08 -0.02 -0.11 -0.20 0.00 -0.44 -0.16 0.00 -0.46 10 1 0.08 -0.02 -0.11 0.20 0.00 0.44 -0.16 0.00 -0.46 11 1 -0.01 0.11 -0.04 0.02 -0.47 0.10 0.00 0.48 -0.10 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 0.01 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 -0.42 -0.08 -0.07 -0.12 -0.03 0.04 0.08 0.02 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 -- 1731.0795 1734.3195 3021.7965 Red. masses -- 4.4523 4.5020 1.0619 Frc consts -- 7.8609 7.9784 5.7128 IR Inten -- 0.0000 18.1396 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.10 -0.08 0.27 0.10 0.08 0.00 0.00 0.00 2 6 0.23 0.12 0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 3 1 0.25 -0.13 0.06 -0.26 0.13 -0.06 0.00 -0.02 0.00 4 1 0.02 -0.32 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 5 1 -0.31 0.18 -0.07 0.30 -0.17 0.07 0.00 0.01 0.00 6 6 0.04 0.01 0.01 -0.05 0.00 -0.01 -0.01 0.01 -0.05 7 6 -0.04 -0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.01 0.05 8 1 0.10 -0.03 -0.01 -0.07 0.03 -0.01 0.18 0.16 0.58 9 1 -0.11 0.02 -0.02 0.13 -0.02 0.01 -0.04 -0.32 -0.02 10 1 0.11 -0.02 0.02 0.13 -0.02 0.01 0.04 0.32 0.02 11 1 -0.10 0.03 0.01 -0.07 0.03 -0.01 -0.18 -0.16 -0.58 12 6 0.26 0.10 0.08 0.27 0.10 0.08 0.00 0.00 0.00 13 6 -0.23 -0.12 -0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 14 1 -0.25 0.13 -0.06 -0.26 0.13 -0.06 0.00 0.02 0.00 15 1 -0.02 0.32 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 16 1 0.31 -0.18 0.07 0.30 -0.17 0.07 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.4128 3060.2775 3080.2309 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7461 6.0604 6.1635 IR Inten -- 53.6053 0.0000 35.7800 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 0.04 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 7 6 0.01 -0.02 0.04 0.01 0.06 0.02 -0.01 -0.06 -0.03 8 1 -0.17 -0.16 -0.55 0.09 0.07 0.29 0.11 0.08 0.34 9 1 0.04 0.38 0.02 0.06 0.63 0.01 0.06 0.58 0.01 10 1 0.04 0.38 0.02 -0.06 -0.63 -0.01 0.06 0.58 0.01 11 1 -0.17 -0.16 -0.55 -0.09 -0.07 -0.29 0.11 0.08 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 -- 3135.8630 3136.9528 3155.4736 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2814 6.2551 IR Inten -- 0.0000 56.1480 14.7058 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 0.67 0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 4 1 0.14 -0.09 0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 5 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 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 -0.67 -0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 15 1 -0.14 0.09 -0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 40 41 42 AG AG AU Frequencies -- 3155.7312 3233.8702 3233.8976 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4809 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 0.04 0.03 0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 3 1 0.00 0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 4 1 -0.34 0.21 -0.08 -0.47 0.27 -0.11 0.47 -0.27 0.11 5 1 -0.01 -0.55 -0.03 0.02 0.42 0.02 -0.02 -0.43 -0.02 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 -0.04 -0.03 -0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 14 1 0.00 -0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 15 1 0.34 -0.21 0.08 0.47 -0.27 0.11 0.47 -0.27 0.11 16 1 0.01 0.55 0.03 -0.02 -0.42 -0.02 -0.02 -0.43 -0.02 ------------------- - 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 -- 110.921501351.933101372.89081 X 0.99998 0.00352 0.00546 Y -0.00346 0.99992 -0.01199 Z -0.00550 0.01197 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78086 0.06407 0.06309 Rotational constants (GHZ): 16.27044 1.33493 1.31456 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42437 (Kcal/Mol) Vibrational temperatures: 106.84 116.51 174.66 317.59 501.84 (Kelvin) 567.68 665.00 900.32 963.38 1134.37 1349.82 1350.21 1352.40 1354.48 1441.94 1487.35 1490.34 1500.01 1536.75 1731.19 1799.48 1854.86 1903.98 1926.06 1931.73 1992.01 2120.41 2123.90 2171.48 2192.27 2490.63 2495.30 4347.69 4361.52 4403.05 4431.76 4511.80 4513.37 4540.02 4540.39 4652.81 4652.85 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.142508 Thermal correction to Enthalpy= 0.142508 Thermal correction to Gibbs Free Energy= 0.142508 Sum of electronic and zero-point Energies= -234.469203 Sum of electronic and thermal Energies= -234.469202 Sum of electronic and thermal Enthalpies= -234.469202 Sum of electronic and thermal Free Energies= -234.469203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.425 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 89.424 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 0.000026016 0.000008056 0.000024253 2 6 -0.000010169 -0.000011572 0.000009086 3 1 -0.000008419 -0.000001401 -0.000014598 4 1 0.000008816 0.000006102 -0.000009865 5 1 0.000002299 0.000006677 -0.000009033 6 6 -0.000031867 0.000012180 -0.000028103 7 6 0.000031867 -0.000012180 0.000028103 8 1 -0.000005888 0.000012844 0.000010790 9 1 0.000006226 -0.000006095 0.000005236 10 1 -0.000006226 0.000006095 -0.000005236 11 1 0.000005888 -0.000012844 -0.000010790 12 6 -0.000026016 -0.000008056 -0.000024253 13 6 0.000010169 0.000011572 -0.000009086 14 1 0.000008419 0.000001401 0.000014598 15 1 -0.000008816 -0.000006102 0.000009865 16 1 -0.000002299 -0.000006677 0.000009033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031867 RMS 0.000013923 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 --- 0.00054 0.00068 0.00135 0.00353 0.01123 Eigenvalues --- 0.01252 0.01451 0.02853 0.02993 0.03448 Eigenvalues --- 0.04583 0.04837 0.06022 0.06189 0.06674 Eigenvalues --- 0.07622 0.08230 0.08784 0.08858 0.11709 Eigenvalues --- 0.13026 0.14217 0.15231 0.17128 0.17254 Eigenvalues --- 0.20255 0.21387 0.24099 0.30966 0.43238 Eigenvalues --- 0.50988 0.58337 0.58598 0.69761 0.74509 Eigenvalues --- 0.81632 0.82363 0.84125 0.95202 0.96787 Eigenvalues --- 1.48138 1.48159 Angle between quadratic step and forces= 81.72 degrees. ClnCor: largest displacement from symmetrization is 2.20D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000002 -0.000016 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.55154 0.00003 0.00000 0.00011 0.00012 3.55166 Y1 -0.83393 0.00001 0.00000 0.00010 0.00012 -0.83382 Z1 -0.34081 0.00002 0.00000 0.00070 0.00075 -0.34006 X2 5.66708 -0.00001 0.00000 0.00042 0.00042 5.66750 Y2 0.38447 -0.00001 0.00000 0.00000 0.00003 0.38450 Z2 0.28392 0.00001 0.00000 -0.00023 -0.00014 0.28378 X3 3.57255 -0.00001 0.00000 -0.00038 -0.00035 3.57220 Y3 -2.89547 0.00000 0.00000 0.00006 0.00008 -2.89539 Z3 -0.42408 -0.00001 0.00000 0.00120 0.00125 -0.42283 X4 7.41187 0.00001 0.00000 0.00053 0.00052 7.41239 Y4 -0.61575 0.00001 0.00000 0.00007 0.00010 -0.61565 Z4 0.70050 -0.00001 0.00000 -0.00049 -0.00037 0.70013 X5 5.73778 0.00000 0.00000 0.00076 0.00074 5.73853 Y5 2.43723 0.00001 0.00000 0.00007 0.00010 2.43733 Z5 0.39501 -0.00001 0.00000 -0.00138 -0.00129 0.39372 X6 1.05854 -0.00003 0.00000 0.00020 0.00021 1.05875 Y6 0.39937 0.00001 0.00000 0.00035 0.00035 0.39973 Z6 -0.92720 -0.00003 0.00000 0.00042 0.00044 -0.92676 X7 -1.05854 0.00003 0.00000 -0.00020 -0.00021 -1.05875 Y7 -0.39937 -0.00001 0.00000 -0.00035 -0.00035 -0.39973 Z7 0.92720 0.00003 0.00000 -0.00042 -0.00044 0.92676 X8 0.45948 -0.00001 0.00000 0.00064 0.00069 0.46016 Y8 -0.10554 0.00001 0.00000 0.00119 0.00120 -0.10435 Z8 -2.85203 0.00001 0.00000 0.00010 0.00011 -2.85192 X9 1.27229 0.00001 0.00000 0.00037 0.00037 1.27266 Y9 2.46290 -0.00001 0.00000 0.00030 0.00030 2.46320 Z9 -0.89277 0.00001 0.00000 0.00133 0.00135 -0.89143 X10 -1.27229 -0.00001 0.00000 -0.00037 -0.00037 -1.27266 Y10 -2.46290 0.00001 0.00000 -0.00030 -0.00030 -2.46320 Z10 0.89277 -0.00001 0.00000 -0.00133 -0.00135 0.89143 X11 -0.45948 0.00001 0.00000 -0.00064 -0.00069 -0.46016 Y11 0.10554 -0.00001 0.00000 -0.00119 -0.00120 0.10435 Z11 2.85203 -0.00001 0.00000 -0.00010 -0.00011 2.85192 X12 -3.55154 -0.00003 0.00000 -0.00011 -0.00012 -3.55166 Y12 0.83393 -0.00001 0.00000 -0.00010 -0.00012 0.83382 Z12 0.34081 -0.00002 0.00000 -0.00070 -0.00075 0.34006 X13 -5.66708 0.00001 0.00000 -0.00042 -0.00042 -5.66750 Y13 -0.38447 0.00001 0.00000 0.00000 -0.00003 -0.38450 Z13 -0.28392 -0.00001 0.00000 0.00023 0.00014 -0.28378 X14 -3.57255 0.00001 0.00000 0.00038 0.00035 -3.57220 Y14 2.89547 0.00000 0.00000 -0.00006 -0.00008 2.89539 Z14 0.42408 0.00001 0.00000 -0.00120 -0.00125 0.42283 X15 -7.41187 -0.00001 0.00000 -0.00053 -0.00052 -7.41239 Y15 0.61575 -0.00001 0.00000 -0.00007 -0.00010 0.61565 Z15 -0.70050 0.00001 0.00000 0.00049 0.00037 -0.70013 X16 -5.73778 0.00000 0.00000 -0.00076 -0.00074 -5.73853 Y16 -2.43723 -0.00001 0.00000 -0.00007 -0.00010 -2.43733 Z16 -0.39501 0.00001 0.00000 0.00138 0.00129 -0.39372 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-2.775783D-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_sym_0_1||0,1|C,1.879393,-0.441299,-0.18035|C,2.998889,0.20345 1,0.150246|H,1.890513,-1.532218,-0.224416|H,3.922191,-0.325843,0.37069 |H,3.036304,1.289726,0.209031|C,0.560155,0.211338,-0.490651|C,-0.56015 5,-0.211338,0.490651|H,0.243144,-0.055851,-1.509227|H,0.673265,1.30331 ,-0.472436|H,-0.673265,-1.30331,0.472436|H,-0.243144,0.055851,1.509227 |C,-1.879393,0.441299,0.18035|C,-2.998889,-0.203451,-0.150246|H,-1.890 513,1.532218,0.224416|H,-3.922191,0.325843,-0.37069|H,-3.036304,-1.289 726,-0.209031||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117102|RMS D=2.455e-009|RMSF=1.392e-005|ZeroPoint=0.1425068|Thermal=0.1425078|Dip ole=0.,0.,0.|DipoleDeriv=0.2083348,0.0135793,0.0991475,-0.1612435,0.13 94475,0.0171491,0.1885475,0.0146698,-0.1380019,-0.1430438,-0.0606051,0 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5,0.0146698,-0.1380019,-0.1430438,-0.0606051,0.0645958,-0.0216219,0.10 51542,-0.0063309,0.0455953,0.0047802,-0.2826547,0.0041341,-0.0111377,- 0.0246502,0.0262076,-0.1416381,-0.0093053,-0.042271,-0.0041213,0.09665 97,-0.0921601,0.050258,-0.0512512,0.0729205,0.0051107,0.0144379,-0.074 1203,0.0059074,0.1285844,0.0477441,0.0338936,-0.0212675,-0.013828,-0.1 142589,-0.0125716,-0.0189897,-0.0026036,0.1203457|Polar=93.18192,7.749 6413,58.6222121,10.105366,2.5902948,38.0764249|PG=CI [X(C6H10)]|NImag= 0||0.72181748,0.13094184,0.67721368,0.15459744,0.05813764,0.19552322,- 0.42825506,-0.18765884,-0.10958917,0.77057481,-0.18544459,-0.22426454, -0.05789809,0.08139345,0.69107359,-0.10977723,-0.05844450,-0.07916786, 0.18114099,0.04892905,0.15427986,-0.05664958,0.00678994,-0.00388640,0. 00265356,-0.02985603,-0.00215622,0.05775065,0.00309759,-0.32324327,-0. 01192687,0.00160193,-0.01435357,-0.00051383,-0.00355250,0.34711712,-0. 00395913,-0.01076483,-0.04232239,-0.00088075,-0.00910244,0.00496871,0. 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THOREAU Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 30 22:27:31 2013.