Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5736. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 21-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2)(6-31G( D))_FREQ.chk Default route: MaxDisk=10GB --------------------------------------- # 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=-5,140=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55941 -0.17854 -0.50435 C 0.55941 0.17854 0.50435 H 0.24362 -0.16078 1.50162 H -0.24362 0.16078 -1.50162 H -0.66823 -1.26953 -0.5629 H 0.66823 1.26953 0.5629 C -1.88112 0.44557 -0.14916 H -1.89647 1.53684 -0.1166 C -2.99808 -0.22511 0.1352 H -3.03129 -1.31297 0.11763 H -3.92339 0.28385 0.39208 C 1.88112 -0.44557 0.14916 H 1.89647 -1.53684 0.1166 H 3.03129 1.31297 -0.11763 H 3.92339 -0.28385 -0.39208 C 2.99808 0.22511 -0.1352 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 -0.559410 -0.178538 -0.504353 2 6 0 0.559410 0.178538 0.504353 3 1 0 0.243624 -0.160777 1.501615 4 1 0 -0.243624 0.160777 -1.501615 5 1 0 -0.668229 -1.269529 -0.562896 6 1 0 0.668229 1.269529 0.562896 7 6 0 -1.881119 0.445571 -0.149160 8 1 0 -1.896471 1.536843 -0.116598 9 6 0 -2.998076 -0.225108 0.135204 10 1 0 -3.031285 -1.312966 0.117634 11 1 0 -3.923392 0.283849 0.392083 12 6 0 1.881119 -0.445571 0.149160 13 1 0 1.896471 -1.536843 0.116598 14 1 0 3.031285 1.312966 -0.117634 15 1 0 3.923392 -0.283849 -0.392083 16 6 0 2.998076 0.225108 -0.135204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548144 0.000000 3 H 2.160807 1.099721 0.000000 4 H 1.099721 2.160807 3.059444 0.000000 5 H 1.097966 2.177847 2.514560 1.762742 0.000000 6 H 2.177847 1.097966 1.762742 2.514560 3.082263 7 C 1.504190 2.540584 2.758124 2.142809 2.140992 8 H 2.209212 2.874356 3.174986 2.558072 3.095720 9 C 2.521566 3.599293 3.518499 3.227242 2.646950 10 H 2.789975 3.907330 3.737375 3.544706 2.459480 11 H 3.511947 4.485444 4.335064 4.140282 3.731093 12 C 2.540584 1.504190 2.142809 2.758124 2.772202 13 H 2.874356 2.209212 2.558072 3.174986 2.666619 14 H 3.907330 2.789975 3.544706 3.737375 4.533646 15 H 4.485444 3.511947 4.140282 4.335064 4.699332 16 C 3.599293 2.521566 3.227242 3.518499 3.982292 6 7 8 9 10 6 H 0.000000 7 C 2.772202 0.000000 8 H 2.666619 1.091866 0.000000 9 C 3.982292 1.333516 2.093182 0.000000 10 H 4.533646 2.118139 3.076374 1.088507 0.000000 11 H 4.699332 2.118957 2.436629 1.086846 1.849593 12 C 2.140992 3.877830 4.274433 4.884193 4.988495 13 H 3.095720 4.274433 4.887569 5.067306 4.932839 14 H 2.459480 4.988495 4.932839 6.227583 6.611023 15 H 3.731093 5.855204 6.104229 6.941772 7.048860 16 C 2.646950 4.884193 5.067306 6.019107 6.227583 11 12 13 14 15 11 H 0.000000 12 C 5.855204 0.000000 13 H 6.104229 1.091866 0.000000 14 H 7.048860 2.118139 3.076374 0.000000 15 H 7.906277 2.118957 2.436629 1.849593 0.000000 16 C 6.941772 1.333516 2.093182 1.088507 1.086846 16 16 C 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 -0.559410 -0.178538 -0.504353 2 6 0 0.559410 0.178538 0.504353 3 1 0 0.243624 -0.160777 1.501615 4 1 0 -0.243624 0.160777 -1.501615 5 1 0 -0.668229 -1.269529 -0.562896 6 1 0 0.668229 1.269529 0.562896 7 6 0 -1.881119 0.445571 -0.149160 8 1 0 -1.896471 1.536843 -0.116598 9 6 0 -2.998076 -0.225108 0.135204 10 1 0 -3.031285 -1.312966 0.117634 11 1 0 -3.923392 0.283849 0.392083 12 6 0 1.881119 -0.445571 0.149160 13 1 0 1.896471 -1.536843 0.116598 14 1 0 3.031285 1.312966 -0.117634 15 1 0 3.923392 -0.283849 -0.392083 16 6 0 2.998076 0.225108 -0.135204 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706265 1.3349191 1.3145433 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 211.4885900131 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) = -234.611702786 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= 7.63D+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= 1.21D+01 8.77D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.40D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 7.27D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 3.55D-05 9.16D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 5.57D-08 2.74D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.67D-11 9.64D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 6.95D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 160 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 0.29685 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 1.30976 1.33680 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 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 0.351923 -0.043998 0.363102 0.367798 -0.038447 2 C 0.351923 5.054573 0.363102 -0.043998 -0.038447 0.367798 3 H -0.043998 0.363102 0.596268 0.006300 -0.004591 -0.035492 4 H 0.363102 -0.043998 0.006300 0.596268 -0.035492 -0.004591 5 H 0.367798 -0.038447 -0.004591 -0.035492 0.597700 0.005352 6 H -0.038447 0.367798 -0.035492 -0.004591 0.005352 0.597700 7 C 0.388354 -0.041045 0.000499 -0.032384 -0.037936 -0.002063 8 H -0.056889 -0.002103 -0.000168 -0.001959 0.005400 0.004040 9 C -0.032351 -0.001603 0.001655 0.000825 -0.006777 0.000082 10 H -0.012410 0.000191 0.000066 0.000154 0.007090 0.000020 11 H 0.004904 -0.000103 -0.000051 -0.000207 0.000054 0.000005 12 C -0.041045 0.388354 -0.032384 0.000499 -0.002063 -0.037936 13 H -0.002103 -0.056889 -0.001959 -0.000168 0.004040 0.005400 14 H 0.000191 -0.012410 0.000154 0.000066 0.000020 0.007090 15 H -0.000103 0.004904 -0.000207 -0.000051 0.000005 0.000054 16 C -0.001603 -0.032351 0.000825 0.001655 0.000082 -0.006777 7 8 9 10 11 12 1 C 0.388354 -0.056889 -0.032351 -0.012410 0.004904 -0.041045 2 C -0.041045 -0.002103 -0.001603 0.000191 -0.000103 0.388354 3 H 0.000499 -0.000168 0.001655 0.000066 -0.000051 -0.032384 4 H -0.032384 -0.001959 0.000825 0.000154 -0.000207 0.000499 5 H -0.037936 0.005400 -0.006777 0.007090 0.000054 -0.002063 6 H -0.002063 0.004040 0.000082 0.000020 0.000005 -0.037936 7 C 4.770363 0.367102 0.684998 -0.035273 -0.024703 0.003961 8 H 0.367102 0.610139 -0.047489 0.006120 -0.008201 0.000030 9 C 0.684998 -0.047489 5.007037 0.368722 0.365378 -0.000045 10 H -0.035273 0.006120 0.368722 0.574895 -0.043775 -0.000008 11 H -0.024703 -0.008201 0.365378 -0.043775 0.568443 0.000002 12 C 0.003961 0.000030 -0.000045 -0.000008 0.000002 4.770363 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 0.367102 14 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024703 16 C -0.000045 0.000000 -0.000001 0.000000 0.000000 0.684998 13 14 15 16 1 C -0.002103 0.000191 -0.000103 -0.001603 2 C -0.056889 -0.012410 0.004904 -0.032351 3 H -0.001959 0.000154 -0.000207 0.000825 4 H -0.000168 0.000066 -0.000051 0.001655 5 H 0.004040 0.000020 0.000005 0.000082 6 H 0.005400 0.007090 0.000054 -0.006777 7 C 0.000030 -0.000008 0.000002 -0.000045 8 H 0.000006 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.367102 -0.035273 -0.024703 0.684998 13 H 0.610139 0.006120 -0.008201 -0.047489 14 H 0.006120 0.574895 -0.043775 0.368722 15 H -0.008201 -0.043775 0.568443 0.365378 16 C -0.047489 0.368722 0.365378 5.007037 Mulliken charges: 1 1 C -0.301896 2 C -0.301896 3 H 0.149982 4 H 0.149982 5 H 0.137767 6 H 0.137767 7 C -0.041854 8 H 0.123974 9 C -0.340432 10 H 0.134207 11 H 0.138252 12 C -0.041854 13 H 0.123974 14 H 0.134207 15 H 0.138252 16 C -0.340432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 2 C -0.014148 7 C 0.082120 9 C -0.067973 12 C 0.082120 16 C -0.067973 APT charges: 1 1 C 0.103701 2 C 0.103701 3 H -0.043759 4 H -0.043759 5 H -0.041185 6 H -0.041185 7 C 0.069930 8 H -0.013610 9 C -0.106864 10 H 0.017942 11 H 0.013846 12 C 0.069930 13 H -0.013610 14 H 0.017942 15 H 0.013846 16 C -0.106864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018757 2 C 0.018757 7 C 0.056320 9 C -0.075077 12 C 0.056320 16 C -0.075077 Electronic spatial extent (au): = 926.1823 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= -38.3819 YY= -35.7636 ZZ= -40.5728 XY= -0.0857 XZ= -1.1518 YZ= -0.1039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= -0.0857 XZ= -1.1518 YZ= -0.1039 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= -1038.2697 YYYY= -100.1726 ZZZZ= -84.2138 XXXY= -8.1784 XXXZ= -27.9216 YYYX= -0.5077 YYYZ= -0.9527 ZZZX= 0.2418 ZZZY= -2.0413 XXYY= -187.2620 XXZZ= -215.7655 YYZZ= -33.3412 XXYZ= 1.7342 YYXZ= -0.3383 ZZXY= -0.8822 N-N= 2.114885900131D+02 E-N=-9.649438459998D+02 KE= 2.322230985875D+02 Symmetry AG KE= 1.176805863288D+02 Symmetry AU KE= 1.145425122587D+02 Exact polarizability: 93.120 8.572 58.950 -9.524 -1.163 37.812 Approx polarizability: 117.151 19.629 87.970 -15.912 -4.364 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 --- -18.6753 -11.7188 -0.0009 -0.0008 -0.0004 1.7893 Low frequencies --- 72.7261 80.1419 120.0206 Diagonal vibrational polarizability: 1.5919590 0.9644281 3.7808027 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 -- 72.7261 80.1419 120.0163 Red. masses -- 2.7183 2.6707 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 6 0.04 0.01 0.13 0.01 0.18 -0.05 -0.06 -0.09 0.10 3 1 0.05 0.03 0.14 -0.05 0.30 -0.03 -0.19 -0.25 0.00 4 1 0.05 0.03 0.14 -0.05 0.30 -0.03 0.19 0.25 0.00 5 1 0.04 0.01 0.10 0.11 0.18 -0.15 0.06 0.10 -0.29 6 1 0.04 0.01 0.10 0.11 0.18 -0.15 -0.06 -0.10 0.29 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 -0.05 -0.01 -0.22 0.04 -0.18 0.01 0.13 -0.02 0.10 10 1 -0.10 0.00 -0.45 0.19 -0.18 -0.11 0.23 -0.02 0.27 11 1 -0.07 -0.02 -0.26 -0.02 -0.33 0.10 0.11 -0.07 0.12 12 6 0.02 0.00 0.10 -0.05 0.00 0.05 -0.03 -0.04 0.13 13 1 0.07 -0.01 0.32 -0.19 -0.01 0.17 0.06 -0.04 0.28 14 1 -0.10 0.00 -0.45 0.19 -0.18 -0.11 -0.23 0.02 -0.27 15 1 -0.07 -0.02 -0.26 -0.02 -0.33 0.10 -0.11 0.07 -0.12 16 6 -0.05 -0.01 -0.22 0.04 -0.18 0.01 -0.13 0.02 -0.10 4 5 6 AU AG AG Frequencies -- 219.7688 348.8481 394.2905 Red. masses -- 1.7686 2.4945 1.9800 Frc consts -- 0.0503 0.1789 0.1814 IR Inten -- 0.1592 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 6 0.02 0.04 0.13 -0.07 0.08 0.01 0.06 -0.03 -0.08 3 1 0.10 -0.05 0.13 -0.11 0.22 0.04 0.09 0.17 0.00 4 1 0.10 -0.05 0.13 0.11 -0.22 -0.04 -0.09 -0.17 0.00 5 1 0.03 0.03 0.21 0.05 -0.09 0.16 -0.23 0.04 0.24 6 1 0.03 0.03 0.21 -0.05 0.09 -0.16 0.23 -0.04 -0.24 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 0.01 -0.04 -0.03 0.16 0.01 -0.02 0.08 -0.05 -0.04 10 1 0.17 -0.05 0.27 0.11 0.01 -0.28 0.38 -0.06 0.01 11 1 -0.08 -0.10 -0.27 0.21 -0.01 0.18 -0.08 -0.29 -0.15 12 6 -0.04 0.02 -0.10 -0.17 0.01 -0.04 0.03 -0.15 -0.02 13 1 -0.17 0.03 -0.41 -0.29 0.01 -0.29 0.12 -0.15 0.09 14 1 0.17 -0.05 0.27 -0.11 -0.01 0.28 -0.38 0.06 -0.01 15 1 -0.08 -0.10 -0.27 -0.21 0.01 -0.18 0.08 0.29 0.15 16 6 0.01 -0.04 -0.03 -0.16 -0.01 0.02 -0.08 0.05 0.04 7 8 9 AU AG AU Frequencies -- 461.6825 625.6680 669.4060 Red. masses -- 1.9584 1.5573 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 6 0.10 0.06 0.00 -0.03 -0.01 -0.04 0.03 0.03 0.05 3 1 0.06 0.27 0.05 0.09 -0.18 -0.06 0.18 -0.13 0.04 4 1 0.06 0.27 0.05 -0.09 0.18 0.06 0.18 -0.13 0.04 5 1 0.29 0.05 -0.18 0.11 0.01 -0.11 0.06 0.02 0.20 6 1 0.29 0.05 -0.18 -0.11 -0.01 0.11 0.06 0.02 0.20 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 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 10 1 -0.33 0.03 0.18 0.06 0.01 0.31 -0.14 0.00 -0.28 11 1 0.00 0.26 -0.10 -0.05 0.09 -0.49 0.13 0.02 0.47 12 6 0.00 -0.13 -0.01 -0.08 0.04 -0.11 -0.04 -0.01 -0.12 13 1 -0.04 -0.13 -0.10 -0.03 0.03 0.23 0.01 -0.02 0.21 14 1 -0.33 0.03 0.18 -0.06 -0.01 -0.31 -0.14 0.00 -0.28 15 1 0.00 0.26 -0.10 0.05 -0.09 0.49 0.13 0.02 0.47 16 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 10 11 12 AU AU AG Frequencies -- 787.7985 938.1913 938.6548 Red. masses -- 1.2182 2.0457 1.3482 Frc consts -- 0.4455 1.0609 0.6998 IR Inten -- 4.0254 8.8910 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 6 0.04 0.05 -0.05 0.14 -0.06 -0.04 -0.01 0.03 0.02 3 1 -0.16 -0.39 -0.26 0.16 -0.07 -0.04 -0.02 0.00 0.01 4 1 -0.16 -0.39 -0.26 0.16 -0.07 -0.04 0.02 0.00 -0.01 5 1 0.05 0.02 0.46 0.18 -0.07 -0.04 0.05 -0.03 -0.04 6 1 0.05 0.02 0.46 0.18 -0.07 -0.04 -0.05 0.03 0.04 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 -0.02 -0.01 0.00 -0.11 0.03 -0.02 0.01 0.01 0.11 10 1 -0.10 -0.01 0.05 0.32 0.01 0.13 -0.02 0.02 -0.46 11 1 0.00 0.06 -0.10 -0.26 -0.36 0.24 -0.20 -0.08 -0.46 12 6 0.01 -0.01 0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 13 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 -0.05 -0.01 0.00 14 1 -0.10 -0.01 0.05 0.32 0.01 0.13 0.02 -0.02 0.46 15 1 0.00 0.06 -0.10 -0.26 -0.36 0.24 0.20 0.08 0.46 16 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 -0.01 -0.01 -0.11 13 14 15 AU AG AG Frequencies -- 940.1156 941.7848 1002.0328 Red. masses -- 1.4019 1.4225 1.8519 Frc consts -- 0.7300 0.7434 1.0956 IR Inten -- 64.7321 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 6 0.04 -0.02 -0.01 0.00 -0.10 -0.04 -0.15 -0.03 0.08 3 1 0.06 -0.02 0.00 -0.04 0.11 0.01 -0.38 0.30 0.11 4 1 0.06 -0.02 0.00 0.04 -0.11 -0.01 0.38 -0.30 -0.11 5 1 0.05 -0.02 -0.02 -0.19 0.10 0.19 0.03 0.02 0.22 6 1 0.05 -0.02 -0.02 0.19 -0.10 -0.19 -0.03 -0.02 -0.22 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 0.00 0.01 0.12 0.06 -0.05 0.02 -0.06 -0.01 0.00 10 1 -0.04 0.02 -0.47 -0.38 -0.03 -0.06 0.02 -0.02 0.24 11 1 -0.21 -0.09 -0.44 0.21 0.32 -0.16 -0.14 -0.07 -0.15 12 6 -0.03 0.02 -0.03 -0.02 0.02 0.03 0.02 -0.04 -0.06 13 1 0.02 0.02 0.01 0.23 0.03 -0.07 0.14 -0.04 -0.21 14 1 -0.04 0.02 -0.47 0.38 0.03 0.06 -0.02 0.02 -0.24 15 1 -0.21 -0.09 -0.44 -0.21 -0.32 0.16 0.14 0.07 0.15 16 6 0.00 0.01 0.12 -0.06 0.05 -0.02 0.06 0.01 0.00 16 17 18 AG AU AG Frequencies -- 1033.7543 1035.9757 1042.7190 Red. masses -- 2.5063 1.0877 1.3181 Frc consts -- 1.5780 0.6878 0.8444 IR Inten -- 0.0000 19.7404 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 6 -0.15 -0.05 -0.20 -0.01 0.00 0.01 0.00 0.00 -0.07 3 1 -0.15 -0.16 -0.24 -0.11 0.05 -0.01 0.03 -0.09 -0.09 4 1 0.15 0.16 0.24 -0.11 0.05 -0.01 -0.03 0.09 0.09 5 1 0.35 0.04 0.11 0.08 -0.01 0.03 0.05 0.01 -0.06 6 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 -0.01 0.06 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 -0.03 0.02 0.01 0.00 0.01 0.00 0.01 0.00 0.01 10 1 0.02 0.02 -0.27 -0.02 0.02 -0.34 0.10 0.00 0.27 11 1 -0.03 -0.10 0.25 0.03 -0.05 0.24 -0.05 0.00 -0.18 12 6 0.02 -0.01 0.02 0.02 -0.02 0.05 0.02 0.01 0.09 13 1 0.03 -0.02 0.22 -0.05 0.00 -0.54 -0.20 0.02 -0.55 14 1 -0.02 -0.02 0.27 -0.02 0.02 -0.34 -0.10 0.00 -0.27 15 1 0.03 0.10 -0.25 0.03 -0.05 0.24 0.05 0.00 0.18 16 6 0.03 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 19 20 21 AU AG AU Frequencies -- 1067.9405 1203.2102 1250.9470 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3061 IR Inten -- 9.5816 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 6 -0.06 0.04 0.02 0.02 -0.15 0.01 -0.03 0.07 -0.02 3 1 -0.30 0.06 -0.04 0.07 0.14 0.12 0.45 -0.11 0.07 4 1 -0.30 0.06 -0.04 -0.07 -0.14 -0.12 0.45 -0.11 0.07 5 1 0.27 0.00 0.13 -0.24 0.15 0.27 -0.42 0.10 0.04 6 1 0.27 0.00 0.13 0.24 -0.15 -0.27 -0.42 0.10 0.04 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 -0.01 0.05 0.01 -0.05 0.05 0.01 -0.04 0.03 0.01 10 1 0.29 0.04 0.01 0.26 0.04 -0.07 0.14 0.02 -0.02 11 1 -0.13 -0.17 -0.01 -0.18 -0.21 0.04 -0.13 -0.14 -0.01 12 6 0.02 -0.07 -0.04 -0.06 0.13 0.02 0.06 -0.08 0.02 13 1 0.40 -0.07 0.08 -0.29 0.12 0.07 0.07 -0.08 -0.07 14 1 0.29 0.04 0.01 -0.26 -0.04 0.07 0.14 0.02 -0.02 15 1 -0.13 -0.17 -0.01 0.18 0.21 -0.04 -0.13 -0.14 -0.01 16 6 -0.01 0.05 0.01 0.05 -0.05 -0.01 -0.04 0.03 0.01 22 23 24 AU AG AG Frequencies -- 1288.8393 1323.0244 1339.0606 Red. masses -- 1.2805 1.1077 1.2604 Frc consts -- 1.2532 1.1424 1.3316 IR Inten -- 6.4706 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 6 -0.08 0.00 -0.04 -0.03 -0.02 0.03 -0.01 -0.04 0.02 3 1 0.44 -0.04 0.11 0.45 0.02 0.20 0.18 0.03 0.11 4 1 0.44 -0.04 0.11 -0.45 -0.02 -0.20 -0.18 -0.03 -0.11 5 1 0.45 -0.06 0.13 0.35 -0.02 0.15 0.22 0.01 0.14 6 1 0.45 -0.06 0.13 -0.35 0.02 -0.15 -0.22 -0.01 -0.14 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 0.01 -0.03 -0.01 0.02 0.03 0.00 -0.01 -0.07 0.00 10 1 -0.07 -0.02 0.04 0.14 0.03 -0.04 -0.25 -0.06 0.07 11 1 0.06 0.08 -0.06 0.04 0.06 0.00 0.03 0.02 -0.01 12 6 -0.02 0.03 0.04 0.02 0.01 0.01 0.02 -0.06 0.00 13 1 0.18 0.03 -0.07 0.26 0.02 -0.10 -0.53 -0.08 0.13 14 1 -0.07 -0.02 0.04 -0.14 -0.03 0.04 0.25 0.06 -0.07 15 1 0.06 0.08 -0.06 -0.04 -0.06 0.00 -0.03 -0.02 0.01 16 6 0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.07 0.00 25 26 27 AU AG AG Frequencies -- 1343.1330 1384.1084 1473.7064 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 6 0.03 0.02 0.01 -0.12 0.03 -0.02 0.03 0.01 0.01 3 1 -0.07 0.01 -0.03 0.41 0.00 0.14 0.01 -0.17 -0.06 4 1 -0.07 0.01 -0.03 -0.41 0.00 -0.14 -0.01 0.17 0.06 5 1 -0.21 0.05 -0.02 -0.45 0.03 -0.21 0.09 -0.02 0.19 6 1 -0.21 0.05 -0.02 0.45 -0.03 0.21 -0.09 0.02 -0.19 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 -0.03 -0.07 0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 10 1 -0.30 -0.07 0.07 -0.14 -0.01 0.01 -0.39 0.02 0.11 11 1 -0.03 -0.06 0.02 -0.07 -0.11 0.04 -0.22 -0.41 0.05 12 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 13 1 0.55 0.07 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 14 1 -0.30 -0.07 0.07 0.14 0.01 -0.01 0.39 -0.02 -0.11 15 1 -0.03 -0.06 0.02 0.07 0.11 -0.04 0.22 0.41 -0.05 16 6 -0.03 -0.07 0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 28 29 30 AU AG AU Frequencies -- 1476.2183 1508.5688 1523.2192 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4882 1.5131 IR Inten -- 1.5101 0.0000 5.6212 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 6 0.03 0.01 0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 3 1 0.01 -0.11 -0.04 0.02 -0.46 -0.13 0.00 0.47 0.13 4 1 0.01 -0.11 -0.04 -0.02 0.46 0.13 0.00 0.47 0.13 5 1 -0.08 0.02 -0.10 -0.20 -0.03 0.44 -0.16 -0.03 0.46 6 1 -0.08 0.02 -0.10 0.20 0.03 -0.44 -0.16 -0.03 0.46 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 -0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 10 1 0.41 -0.02 -0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 11 1 0.23 0.43 -0.05 0.06 0.13 -0.02 0.04 0.08 -0.01 12 6 -0.07 -0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 0.20 -0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 0.02 14 1 0.41 -0.02 -0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 15 1 0.23 0.43 -0.05 -0.06 -0.13 0.02 0.04 0.08 -0.01 16 6 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 31 32 33 AG AU AG Frequencies -- 1730.9536 1734.2460 3021.6944 Red. masses -- 4.4551 4.5026 1.0619 Frc consts -- 7.8646 7.9788 5.7125 IR Inten -- 0.0000 18.1429 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 6 -0.04 -0.01 0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.05 3 1 -0.10 0.03 0.00 -0.07 0.03 0.01 -0.18 -0.20 0.57 4 1 0.10 -0.03 0.00 -0.07 0.03 0.01 0.18 0.20 -0.57 5 1 -0.11 0.01 0.02 0.13 -0.02 -0.02 -0.04 -0.32 0.00 6 1 0.11 -0.01 -0.02 0.13 -0.02 -0.02 0.04 0.32 0.00 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 0.22 0.12 -0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 10 1 -0.31 0.17 0.09 0.30 -0.17 -0.08 0.00 0.01 0.00 11 1 0.02 -0.32 -0.02 -0.03 0.32 0.02 0.00 0.00 0.00 12 6 0.26 0.11 -0.07 0.27 0.11 -0.07 0.00 0.00 0.00 13 1 -0.25 0.13 0.07 -0.26 0.12 0.07 0.00 0.02 0.00 14 1 0.31 -0.17 -0.09 0.30 -0.17 -0.08 0.00 -0.01 0.00 15 1 -0.02 0.32 0.02 -0.03 0.32 0.02 0.00 0.00 0.00 16 6 -0.22 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.3303 3060.3012 3080.3258 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7459 6.0599 6.1635 IR Inten -- 53.6396 0.0000 35.8432 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 6 0.01 -0.02 -0.05 0.01 0.06 -0.02 -0.01 -0.06 0.03 3 1 -0.17 -0.19 0.54 -0.09 -0.09 0.28 0.10 0.11 -0.34 4 1 -0.17 -0.19 0.54 0.09 0.09 -0.28 0.10 0.11 -0.34 5 1 0.04 0.38 0.01 0.06 0.63 0.03 0.06 0.58 0.03 6 1 0.04 0.38 0.01 -0.06 -0.63 -0.03 0.06 0.58 0.03 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 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 AG AU AU Frequencies -- 3135.9283 3136.9867 3155.4771 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2774 6.2815 6.2551 IR Inten -- 0.0000 56.0521 14.7165 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 4 1 0.01 0.01 -0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 5 1 0.00 0.04 0.00 0.01 0.10 0.01 0.00 -0.01 0.00 6 1 0.00 -0.04 0.00 0.01 0.10 0.01 0.00 -0.01 0.00 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 10 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.01 11 1 0.14 -0.08 -0.04 0.14 -0.08 -0.04 0.34 -0.20 -0.09 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 1 0.01 -0.67 -0.02 -0.01 0.67 0.02 0.00 -0.16 0.00 14 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.01 15 1 -0.14 0.08 0.04 0.14 -0.08 -0.04 0.34 -0.20 -0.09 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 40 41 42 AG AG AU Frequencies -- 3155.7361 3233.8933 3233.9203 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4826 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 -0.01 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.03 0.03 -0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 10 1 -0.01 -0.55 -0.01 0.02 0.43 0.01 -0.02 -0.43 -0.01 11 1 -0.34 0.20 0.09 -0.47 0.26 0.13 0.47 -0.26 -0.13 12 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 14 1 0.01 0.55 0.01 -0.02 -0.43 -0.01 -0.02 -0.43 -0.01 15 1 0.34 -0.20 -0.09 0.47 -0.26 -0.13 0.47 -0.26 -0.13 16 6 -0.03 -0.03 0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.920201351.947971372.90359 X 0.99999 -0.00035 -0.00536 Y 0.00004 0.99830 -0.05823 Z 0.00537 0.05823 0.99829 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78087 0.06407 0.06309 Rotational constants (GHZ): 16.27063 1.33492 1.31454 Zero-point vibrational energy 374110.2 (Joules/Mol) 89.41449 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.64 115.31 172.68 316.20 501.91 (Kelvin) 567.30 664.26 900.20 963.12 1133.46 1349.85 1350.51 1352.62 1355.02 1441.70 1487.34 1490.54 1500.24 1536.53 1731.15 1799.83 1854.35 1903.53 1926.61 1932.47 1991.42 2120.33 2123.95 2170.49 2191.57 2490.45 2495.19 4347.54 4361.40 4403.09 4431.90 4511.90 4513.42 4540.02 4540.39 4652.85 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 0.995720D-51 -51.001863 -117.436129 Total V=0 0.346205D+15 14.539334 33.478053 Vib (Bot) 0.209743D-63 -63.678312 -146.624732 Vib (Bot) 1 0.283482D+01 0.452525 1.041977 Vib (Bot) 2 0.256968D+01 0.409879 0.943782 Vib (Bot) 3 0.170274D+01 0.231149 0.532240 Vib (Bot) 4 0.900141D+00 -0.045689 -0.105204 Vib (Bot) 5 0.529277D+00 -0.276317 -0.636243 Vib (Bot) 6 0.453924D+00 -0.343017 -0.789825 Vib (Bot) 7 0.367896D+00 -0.434275 -0.999955 Vib (V=0) 0.729264D+02 1.862885 4.289450 Vib (V=0) 1 0.337857D+01 0.528733 1.217453 Vib (V=0) 2 0.311787D+01 0.493858 1.137151 Vib (V=0) 3 0.227464D+01 0.356912 0.821820 Vib (V=0) 4 0.152969D+01 0.184602 0.425063 Vib (V=0) 5 0.122810D+01 0.089235 0.205471 Vib (V=0) 6 0.117531D+01 0.070153 0.161534 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 0.162425D+06 5.210652 11.997969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013924 -0.000015158 -0.000036053 2 6 -0.000013924 0.000015158 0.000036053 3 1 -0.000008702 0.000003676 -0.000002516 4 1 0.000008702 -0.000003676 0.000002516 5 1 -0.000001248 0.000003807 0.000008692 6 1 0.000001248 -0.000003807 -0.000008692 7 6 -0.000019347 -0.000006787 0.000027125 8 1 0.000008035 0.000002639 -0.000016188 9 6 0.000013939 0.000014698 0.000006015 10 1 -0.000002787 -0.000005504 -0.000005304 11 1 -0.000009394 -0.000006614 -0.000009509 12 6 0.000019347 0.000006787 -0.000027125 13 1 -0.000008035 -0.000002639 0.000016188 14 1 0.000002787 0.000005504 0.000005304 15 1 0.000009394 0.000006614 0.000009509 16 6 -0.000013939 -0.000014698 -0.000006015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036053 RMS 0.000013127 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 0.74482 Eigenvalues --- 0.81595 0.82359 0.84114 0.95198 0.96773 Eigenvalues --- 1.48124 1.48145 Angle between quadratic step and forces= 60.05 degrees. ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 14. 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 -1.05713 0.00001 0.00000 0.00004 0.00003 -1.05710 Y1 -0.33739 -0.00002 0.00000 0.00002 0.00003 -0.33736 Z1 -0.95309 -0.00004 0.00000 -0.00008 -0.00007 -0.95316 X2 1.05713 -0.00001 0.00000 -0.00004 -0.00003 1.05710 Y2 0.33739 0.00002 0.00000 -0.00002 -0.00003 0.33736 Z2 0.95309 0.00004 0.00000 0.00008 0.00007 0.95316 X3 0.46038 -0.00001 0.00000 -0.00017 -0.00014 0.46024 Y3 -0.30382 0.00000 0.00000 -0.00009 -0.00009 -0.30391 Z3 2.83764 0.00000 0.00000 0.00000 0.00000 2.83764 X4 -0.46038 0.00001 0.00000 0.00017 0.00014 -0.46024 Y4 0.30382 0.00000 0.00000 0.00009 0.00009 0.30391 Z4 -2.83764 0.00000 0.00000 0.00000 0.00000 -2.83764 X5 -1.26277 0.00000 0.00000 -0.00002 -0.00004 -1.26281 Y5 -2.39906 0.00000 0.00000 0.00005 0.00005 -2.39901 Z5 -1.06372 0.00001 0.00000 -0.00001 0.00000 -1.06372 X6 1.26277 0.00000 0.00000 0.00002 0.00004 1.26281 Y6 2.39906 0.00000 0.00000 -0.00005 -0.00005 2.39901 Z6 1.06372 -0.00001 0.00000 0.00001 0.00000 1.06372 X7 -3.55480 -0.00002 0.00000 0.00004 0.00004 -3.55476 Y7 0.84201 -0.00001 0.00000 0.00006 0.00007 0.84208 Z7 -0.28187 0.00003 0.00000 0.00010 0.00014 -0.28174 X8 -3.58381 0.00001 0.00000 0.00014 0.00015 -3.58367 Y8 2.90421 0.00000 0.00000 0.00008 0.00009 2.90431 Z8 -0.22034 -0.00002 0.00000 -0.00026 -0.00022 -0.22056 X9 -5.66554 0.00001 0.00000 0.00008 0.00009 -5.66546 Y9 -0.42539 0.00001 0.00000 0.00003 0.00005 -0.42534 Z9 0.25550 0.00001 0.00000 0.00014 0.00019 0.25569 X10 -5.72830 0.00000 0.00000 0.00017 0.00016 -5.72813 Y10 -2.48115 -0.00001 0.00000 0.00001 0.00003 -2.48111 Z10 0.22230 -0.00001 0.00000 -0.00004 0.00001 0.22231 X11 -7.41414 -0.00001 0.00000 -0.00012 -0.00011 -7.41425 Y11 0.53640 -0.00001 0.00000 -0.00020 -0.00017 0.53623 Z11 0.74093 -0.00001 0.00000 -0.00011 -0.00004 0.74089 X12 3.55480 0.00002 0.00000 -0.00004 -0.00004 3.55476 Y12 -0.84201 0.00001 0.00000 -0.00006 -0.00007 -0.84208 Z12 0.28187 -0.00003 0.00000 -0.00010 -0.00014 0.28174 X13 3.58381 -0.00001 0.00000 -0.00014 -0.00015 3.58367 Y13 -2.90421 0.00000 0.00000 -0.00008 -0.00009 -2.90431 Z13 0.22034 0.00002 0.00000 0.00026 0.00022 0.22056 X14 5.72830 0.00000 0.00000 -0.00017 -0.00016 5.72813 Y14 2.48115 0.00001 0.00000 -0.00001 -0.00003 2.48111 Z14 -0.22230 0.00001 0.00000 0.00004 -0.00001 -0.22231 X15 7.41414 0.00001 0.00000 0.00012 0.00011 7.41425 Y15 -0.53640 0.00001 0.00000 0.00020 0.00017 -0.53623 Z15 -0.74093 0.00001 0.00000 0.00011 0.00004 -0.74089 X16 5.66554 -0.00001 0.00000 -0.00008 -0.00009 5.66546 Y16 0.42539 -0.00001 0.00000 -0.00003 -0.00005 0.42534 Z16 -0.25550 -0.00001 0.00000 -0.00014 -0.00019 -0.25569 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.502157D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP60|Freq|RB3LYP|6-31G(d)|C6H10|KR411|21-O ct-2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Require d||0,1|C,-0.55941,-0.178538,-0.504353|C,0.55941,0.178538,0.504353|H,0. 243624,-0.160777,1.501615|H,-0.243624,0.160777,-1.501615|H,-0.668229,- 1.269529,-0.562896|H,0.668229,1.269529,0.562896|C,-1.881119,0.445571,- 0.14916|H,-1.896471,1.536843,-0.116598|C,-2.998076,-0.225108,0.135204| H,-3.031285,-1.312966,0.117634|H,-3.923392,0.283849,0.392083|C,1.88111 9,-0.445571,0.14916|H,1.896471,-1.536843,0.116598|H,3.031285,1.312966, -0.117634|H,3.923392,-0.283849,-0.392083|C,2.998076,0.225108,-0.135204 ||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117028|RMSD=2.192e-009| RMSF=1.313e-005|ZeroPoint=0.1424911|Thermal=0.149847|Dipole=0.,0.,0.|D ipoleDeriv=0.0174848,0.0076049,0.0149841,0.0659596,0.1219965,-0.018087 9,0.0737042,-0.0239033,0.1716206,0.0174849,0.0076049,0.0149841,0.06595 95,0.1219964,-0.0180879,0.0737042,-0.0239033,0.1716206,-0.0419492,-0.0 186988,0.0647189,0.0203902,0.036791,0.0545404,0.0435718,0.0389648,-0.1 261193,-0.0419492,-0.0186989,0.0647189,0.0203902,0.036791,0.0545404,0. 0435719,0.0389648,-0.1261193,-0.0008278,-0.0196105,-0.0150765,0.003937 9,-0.1535616,-0.0377073,-0.0119745,-0.0009604,0.0308353,-0.0008278,-0. 0196105,-0.0150765,0.0039379,-0.1535616,-0.0377073,-0.0119745,-0.00096 04,0.0308353,0.2089511,0.0207676,-0.0979814,-0.1473509,0.1397931,0.002 017,-0.1993988,0.0041258,-0.1389536,0.0040892,-0.0122681,0.0238345,0.0 237418,-0.1413581,-0.0073494,0.0440704,-0.0124337,0.0964375,-0.1427814 ,-0.0569006,-0.0687955,-0.0193303,0.1028503,0.0331708,-0.0470966,0.022 1485,-0.2806615,0.0476589,0.0329433,0.0235995,-0.0145133,-0.114093,-0. 0038243,0.0180471,-0.0138061,0.1202593,-0.0926257,0.0461623,0.0547163, 0.067165,0.0075819,-0.0227593,0.0790763,-0.0141356,0.1265816,0.2089512 ,0.0207676,-0.0979814,-0.1473508,0.1397931,0.002017,-0.1993989,0.00412 58,-0.1389536,0.0040892,-0.0122681,0.0238345,0.0237418,-0.1413581,-0.0 073494,0.0440704,-0.0124337,0.0964375,0.0476589,0.0329433,0.0235995,-0 .0145133,-0.114093,-0.0038243,0.0180472,-0.0138061,0.1202593,-0.092625 8,0.0461622,0.0547164,0.0671649,0.0075819,-0.0227593,0.0790763,-0.0141 356,0.1265816,-0.1427814,-0.0569005,-0.0687955,-0.0193302,0.1028504,0. 0331707,-0.0470966,0.0221485,-0.2806615|Polar=93.1199523,8.571974,58.9 498921,-9.5237729,-1.1625867,37.8123886|PG=CI [X(C6H10)]|NImag=0||0.46 060538,0.00838707,0.58798400,-0.05043099,-0.02380518,0.50880662,-0.108 62784,-0.01418334,-0.04261848,0.46060538,-0.01418334,-0.08891931,-0.01 611158,0.00838707,0.58798400,-0.04261848,-0.01611158,-0.11508927,-0.05 043099,-0.02380518,0.50880662,0.00457382,0.00779632,-0.02415916,-0.065 23988,-0.02304712,0.06952170,0.07799097,0.00085943,0.00255618,-0.00844 746,-0.02080403,-0.07888994,0.07169070,0.02474501,0.07867085,0.0032098 0,0.00744833,-0.02299852,0.06635792,0.07304418,-0.25154405,-0.07126762 ,-0.07891300,0.27687642,-0.06523988,-0.02304712,0.06952170,0.00457382, 0.00779632,-0.02415916,-0.00365418,-0.00118018,-0.00379285,0.07799097, -0.02080403,-0.07888994,0.07169070,0.00085943,0.00255618,-0.00844746,- 0.00118018,0.00081204,-0.00148554,0.02474501,0.07867085,0.06635792,0.0 7304418,-0.25154405,0.00320980,0.00744833,-0.02299852,-0.00379285,-0.0 0148554,-0.00208297,-0.07126762,-0.07891300,0.27687642,-0.05192479,-0. 02734941,0.00013353,-0.00388418,-0.02437408,-0.00081094,0.00091129,0.0 0075045,0.00043616,-0.00124329,-0.00937315,-0.00077107,0.05989878,-0.0 2501844,-0.30121865,-0.00956114,-0.00157543,-0.00723406,-0.00080998,0. 00011723,0.00064705,-0.00031488,-0.00092361,-0.01002709,-0.00001270,0. 02737900,0.32865551,0.00066044,-0.00890208,-0.05157446,-0.00355112,-0. 02322812,-0.00174204,0.00102131,-0.00014114,0.00086292,0.00258803,0.02 997566,0.00238622,0.00205508,0.01246316,0.05168017,-0.00388418,-0.0243 7408,-0.00081094,-0.05192479,-0.02734941,0.00013353,-0.00124329,-0.009 37315,-0.00077107,0.00091129,0.00075045,0.00043616,-0.00335238,-0.0006 7148,-0.00368323,0.05989878,-0.00157543,-0.00723406,-0.00080998,-0.025 01844,-0.30121865,-0.00956114,-0.00092361,-0.01002709,-0.00001270,0.00 011723,0.00064705,-0.00031488,-0.00067148,0.00106519,-0.00116929,0.027 37900,0.32865551,-0.00355112,-0.02322812,-0.00174204,0.00066044,-0.008 90208,-0.05157446,0.00258803,0.02997566,0.00238622,0.00102131,-0.00014 114,0.00086292,-0.00368323,-0.00116929,-0.00242930,0.00205508,0.012463 16,0.05168017,-0.17755205,0.05307765,0.03263914,-0.03258753,0.00761864 ,0.00058728,0.00218114,0.00027308,0.00204862,-0.01313404,0.00357622,0. 00425640,0.00184383,-0.00065830,-0.00058143,0.00152912,0.00084205,0.00 111079,0.72073165,0.04839637,-0.11897557,-0.01428978,-0.00629459,0.006 00777,0.00491958,0.00055256,-0.00004375,-0.00021211,-0.01120657,0.0059 0987,0.00247014,0.03178776,-0.01586037,-0.00864744,-0.00159166,0.00018 589,-0.00015550,0.14159210,0.68396601,0.03123111,-0.01501058,-0.083079 74,-0.01734331,0.01153404,0.00781424,-0.00079962,0.00032938,0.00063524 ,0.02787667,-0.01395274,-0.00492594,0.00107640,-0.00021715,-0.00064589 ,0.00027770,0.00001033,0.00042043,-0.14487395,-0.02435220,0.18963166,0 .00103647,0.02788724,0.00039420,0.00198910,0.00075380,0.00064386,-0.00 006869,-0.00002148,-0.00013651,0.00085301,-0.00075992,0.00026263,-0.00 476361,0.00226117,0.00151148,-0.00049048,-0.00069314,-0.00026266,-0.05 670206,0.00756199,0.00437103,0.05782901,-0.00148952,-0.01187028,-0.000 17921,-0.00064323,0.00003317,-0.00031158,0.00006174,-0.00005890,0.0000 6047,0.00032841,0.00044581,-0.00036211,0.00233767,0.00014656,-0.000848 09,0.00072387,0.00044274,0.00038018,0.00386457,-0.32341581,-0.00779138 ,-0.00409541,0.34738513,0.00021266,-0.00834810,0.00200741,0.00048365,0 .00013159,0.00023883,-0.00006457,0.00009444,-0.00011432,-0.00094532,0. 00037403,0.00041353,0.00188961,-0.00084930,0.00125568,-0.00000650,0.00 007648,0.00017092,0.00419380,-0.00895883,-0.04213622,-0.00862875,0.009 13888,0.02867060,-0.02967480,-0.01295098,0.00911721,0.00018439,0.00184 907,0.00343022,-0.00001303,0.00015831,-0.00064262,-0.00201885,0.001234 24,0.00006334,0.00148530,-0.00169241,-0.00071034,-0.00026215,-0.000286 77,-0.00015579,-0.42675450,-0.19560783,0.09590921,0.00276147,0.0016037 5,0.00096953,0.76986310,0.00944476,0.01195974,-0.00221265,0.00294136,- 0.00145009,-0.00088196,-0.00041522,0.00001190,-0.00016420,0.00340782,- 0.00054066,-0.00162890,0.00117843,0.00141487,-0.00034239,0.00025246,0. 00039617,0.00007969,-0.19344645,-0.23314422,0.04748678,-0.02987419,-0. 01504287,0.00770347,0.09416425,0.69596296,0.01053783,0.00358895,0.0038 3268,-0.00084838,-0.00093411,-0.00167814,0.00046282,-0.00004169,0.0007 4300,0.00062925,-0.00015335,-0.00011247,-0.00055539,0.00054695,-0.0003 6328,0.00011580,0.00013181,0.00002144,0.09626855,0.04805118,-0.0716771 1,0.00006595,-0.00088545,0.00556700,-0.17483891,-0.01155320,0.14999203 ,0.00128282,-0.00185580,-0.00266219,-0.00034819,0.00009541,0.00008722, -0.00002485,0.00000557,-0.00001808,0.00038962,0.00018247,-0.00012349,- 0.00012416,0.00088481,0.00013806,0.00008750,0.00014102,0.00006068,0.00 314672,-0.02828804,-0.00007623,-0.00299665,-0.00257514,0.00404836,-0.0 5755173,-0.00206781,0.00605823,0.05271917,0.00188583,0.00095323,-0.000 26632,-0.00006779,0.00026035,0.00008293,-0.00003193,-0.00003967,-0.000 04918,-0.00000344,0.00023273,-0.00001257,-0.00105874,0.00084816,0.0002 9766,0.00018719,0.00004389,0.00008189,0.00071547,-0.01506687,-0.000790 19,-0.00273764,0.00004953,0.00041255,-0.00556625,-0.33508769,-0.005663 56,0.00883336,0.35773556,-0.00240738,0.00090489,-0.00772095,-0.0008660 0,0.00020762,0.00061879,-0.00007188,0.00003025,0.00002514,0.00127286,0 .00006800,-0.00017219,0.00008090,-0.00027201,0.00017763,-0.00010164,-0 .00014422,-0.00009126,0.00072144,0.00690042,0.00518218,0.00398330,0.00 039634,0.01113976,0.00577769,-0.00682491,-0.03633749,-0.00761760,0.005 71673,0.02565308,0.00003159,-0.00382618,0.00373683,0.00013570,0.000121 70,0.00039056,-0.00000253,0.00001135,-0.00012022,-0.00150052,0.0003426 3,0.00023758,0.00035652,-0.00006385,-0.00017961,-0.00006729,-0.0000418 5,-0.00002168,-0.01955776,0.01540439,0.00613059,0.00053366,-0.00018737 ,-0.00222860,-0.25758900,0.11354945,0.06207170,0.00352936,-0.00208528, -0.00052215,0.27421348,-0.00153630,-0.00168747,-0.00001429,-0.00030216 ,0.00049093,0.00019790,-0.00000530,-0.00003449,-0.00005278,-0.00019571 ,0.00034808,0.00018487,-0.00023976,0.00049885,0.00011293,0.00006147,-0 .00000472,0.00004289,-0.01694414,0.01105245,0.00460577,0.00018707,0.00 138159,0.00014722,0.11764210,-0.12507266,-0.03323508,0.02462514,-0.009 93444,-0.00676084,-0.12315375,0.12304302,0.00313145,0.00052341,0.01330 022,0.00224079,-0.00104325,-0.00119164,-0.00002195,-0.00007415,-0.0001 8746,-0.00224968,0.00064661,0.00019547,-0.00015136,0.00002434,-0.00013 704,0.00001494,0.00009762,0.00000787,0.00585934,-0.00370784,0.00106204 ,-0.00221916,0.00024219,-0.00714853,0.06200135,-0.03220954,-0.05057824 ,0.00014081,0.00024047,0.00173538,-0.06932246,0.03489885,0.04249956,-0 .03258753,0.00761864,0.00058728,-0.17755205,0.05307765,0.03263914,-0.0 1313404,0.00357622,0.00425640,0.00218114,0.00027308,0.00204862,0.00152 912,0.00084205,0.00111079,0.00184383,-0.00065830,-0.00058143,-0.002844 71,-0.00114563,-0.00247933,-0.00009938,0.00018833,0.00006716,-0.000086 84,0.00056551,0.00006553,-0.00007330,-0.00003586,-0.00019112,-0.000040 29,-0.00008324,0.00030779,0.72073165,-0.00629459,0.00600777,0.00491958 ,0.04839637,-0.11897557,-0.01428978,-0.01120657,0.00590987,0.00247014, 0.00055256,-0.00004375,-0.00021211,-0.00159166,0.00018589,-0.00015550, 0.03178776,-0.01586037,-0.00864744,-0.00114563,-0.00177422,-0.00258964 ,-0.00015414,0.00044787,0.00008961,-0.00083990,0.00086979,0.00022273,- 0.00003501,-0.00002639,-0.00027673,-0.00013181,-0.00013244,0.00053639, 0.14159210,0.68396601,-0.01734331,0.01153404,0.00781424,0.03123111,-0. 01501058,-0.08307974,0.02787667,-0.01395274,-0.00492594,-0.00079962,0. 00032938,0.00063524,0.00027770,0.00001033,0.00042043,0.00107640,-0.000 21715,-0.00064589,-0.00247933,-0.00258964,-0.00321833,0.00005500,0.000 21334,-0.00001850,-0.00110912,0.00075205,0.00062458,-0.00005241,-0.000 06794,-0.00029220,-0.00019374,-0.00015985,0.00062356,-0.14487395,-0.02 435220,0.18963166,0.00198910,0.00075380,0.00064386,0.00103647,0.027887 24,0.00039420,0.00085301,-0.00075992,0.00026263,-0.00006869,-0.0000214 8,-0.00013651,-0.00049048,-0.00069314,-0.00026266,-0.00476361,0.002261 17,0.00151148,-0.00009938,-0.00015414,0.00005500,0.00013326,-0.0002207 8,-0.00005567,0.00000766,-0.00006726,-0.00001964,-0.00003680,-0.000022 33,0.00002641,0.00001403,-0.00000499,0.00000854,-0.05670206,0.00756199 ,0.00437103,0.05782901,-0.00064323,0.00003317,-0.00031158,-0.00148952, -0.01187028,-0.00017921,0.00032841,0.00044581,-0.00036211,0.00006174,- 0.00005890,0.00006047,0.00072387,0.00044274,0.00038018,0.00233767,0.00 014656,-0.00084809,0.00018833,0.00044787,0.00021334,-0.00022078,0.0000 7513,-0.00000127,0.00006783,-0.00005589,-0.00000838,0.00002892,0.00001 827,0.00000934,0.00000637,0.00001795,-0.00005329,0.00386457,-0.3234158 1,-0.00779138,-0.00409541,0.34738513,0.00048365,0.00013159,0.00023883, 0.00021266,-0.00834810,0.00200741,-0.00094532,0.00037403,0.00041353,-0 .00006457,0.00009444,-0.00011432,-0.00000650,0.00007648,0.00017092,0.0 0188961,-0.00084930,0.00125568,0.00006716,0.00008961,-0.00001850,-0.00 005567,-0.00000127,-0.00002782,0.00003446,-0.00002611,-0.00002159,0.00 000508,0.00001038,0.00000612,0.00002509,0.00000497,-0.00000289,0.00419 380,-0.00895883,-0.04213622,-0.00862875,0.00913888,0.02867060,-0.00034 819,0.00009541,0.00008722,0.00128282,-0.00185580,-0.00266219,0.0003896 2,0.00018247,-0.00012349,-0.00002485,0.00000557,-0.00001808,0.00008750 ,0.00014102,0.00006068,-0.00012416,0.00088481,0.00013806,-0.00007330,- 0.00003501,-0.00005241,-0.00003680,0.00002892,0.00000508,-0.00000791,0 .00001964,0.00000619,0.00000557,0.00000699,-0.00000621,0.00000285,-0.0 0000156,0.00001158,0.00314672,-0.02828804,-0.00007623,-0.00299665,-0.0 0257514,0.00404836,0.05271917,-0.00006779,0.00026035,0.00008293,0.0018 8583,0.00095323,-0.00026632,-0.00000344,0.00023273,-0.00001257,-0.0000 3193,-0.00003967,-0.00004918,0.00018719,0.00004389,0.00008189,-0.00105 874,0.00084816,0.00029766,-0.00003586,-0.00002639,-0.00006794,-0.00002 233,0.00001827,0.00001038,-0.00001352,0.00000810,-0.00000291,0.0000069 9,0.00000487,-0.00000217,-0.00000606,0.00000039,0.00001223,0.00071547, -0.01506687,-0.00079019,-0.00273764,0.00004953,0.00041255,0.00883336,0 .35773556,-0.00086600,0.00020762,0.00061879,-0.00240738,0.00090489,-0. 00772095,0.00127286,0.00006800,-0.00017219,-0.00007188,0.00003025,0.00 002514,-0.00010164,-0.00014422,-0.00009126,0.00008090,-0.00027201,0.00 017763,-0.00019112,-0.00027673,-0.00029220,0.00002641,0.00000934,0.000 00612,-0.00007658,0.00005919,0.00003217,-0.00000621,-0.00000217,-0.000 02202,-0.00000204,-0.00001192,0.00006588,0.00072144,0.00690042,0.00518 218,0.00398330,0.00039634,0.01113976,-0.00761760,0.00571673,0.02565308 ,0.00013570,0.00012170,0.00039056,0.00003159,-0.00382618,0.00373683,-0 .00150052,0.00034263,0.00023758,-0.00000253,0.00001135,-0.00012022,-0. 00006729,-0.00004185,-0.00002168,0.00035652,-0.00006385,-0.00017961,-0 .00004029,-0.00013181,-0.00019374,0.00001403,0.00000637,0.00002509,-0. 00004223,0.00006391,-0.00004081,0.00000285,-0.00000606,-0.00000204,-0. 00001755,-0.00000364,0.00003897,-0.01955776,0.01540439,0.00613059,0.00 053366,-0.00018737,-0.00222860,0.00352936,-0.00208528,-0.00052215,0.27 421348,-0.00030216,0.00049093,0.00019790,-0.00153630,-0.00168747,-0.00 001429,-0.00019571,0.00034808,0.00018487,-0.00000530,-0.00003449,-0.00 005278,0.00006147,-0.00000472,0.00004289,-0.00023976,0.00049885,0.0001 1293,-0.00008324,-0.00013244,-0.00015985,-0.00000499,0.00001795,0.0000 0497,-0.00004523,0.00004209,0.00000870,-0.00000156,0.00000039,-0.00001 192,-0.00000364,-0.00000913,0.00003068,-0.01694414,0.01105245,0.004605 77,0.00018707,0.00138159,0.00014722,0.02462514,-0.00993444,-0.00676084 ,-0.12315375,0.12304302,0.00224079,-0.00104325,-0.00119164,0.00313145, 0.00052341,0.01330022,-0.00224968,0.00064661,0.00019547,-0.00002195,-0 .00007415,-0.00018746,0.00001494,0.00009762,0.00000787,-0.00015136,0.0 0002434,-0.00013704,0.00030779,0.00053639,0.00062356,0.00000854,-0.000 05329,-0.00000289,0.00020905,-0.00016473,-0.00012114,0.00001158,0.0000 1223,0.00006588,0.00003897,0.00003068,-0.00012303,0.00585934,-0.003707 84,0.00106204,-0.00221916,0.00024219,-0.00714853,0.00014081,0.00024047 ,0.00173538,-0.06932246,0.03489885,0.04249956,0.00018439,0.00184907,0. 00343022,-0.02967480,-0.01295098,0.00911721,-0.00201885,0.00123424,0.0 0006334,-0.00001303,0.00015831,-0.00064262,-0.00026215,-0.00028677,-0. 00015579,0.00148530,-0.00169241,-0.00071034,-0.00008684,-0.00083990,-0 .00110912,0.00000766,0.00006783,0.00003446,-0.00030086,0.00028335,0.00 002129,-0.00000791,-0.00001352,-0.00007658,-0.00004223,-0.00004523,0.0 0020905,-0.42675450,-0.19560783,0.09590921,0.00276147,0.00160375,0.000 96953,-0.05755173,-0.00556625,0.00577769,-0.25758900,0.11764210,0.0620 0135,0.76986310,0.00294136,-0.00145009,-0.00088196,0.00944476,0.011959 74,-0.00221265,0.00340782,-0.00054066,-0.00162890,-0.00041522,0.000011 90,-0.00016420,0.00025246,0.00039617,0.00007969,0.00117843,0.00141487, -0.00034239,0.00056551,0.00086979,0.00075205,-0.00006726,-0.00005589,- 0.00002611,0.00028335,-0.00027153,-0.00007260,0.00001964,0.00000810,0. 00005919,0.00006391,0.00004209,-0.00016473,-0.19344645,-0.23314422,0.0 4748678,-0.02987419,-0.01504287,0.00770347,-0.00206781,-0.33508769,-0. 00682491,0.11354945,-0.12507266,-0.03220954,0.09416425,0.69596296,-0.0 0084838,-0.00093411,-0.00167814,0.01053783,0.00358895,0.00383268,0.000 62925,-0.00015335,-0.00011247,0.00046282,-0.00004169,0.00074300,0.0001 1580,0.00013181,0.00002144,-0.00055539,0.00054695,-0.00036328,0.000065 53,0.00022273,0.00062458,-0.00001964,-0.00000838,-0.00002159,0.0000212 9,-0.00007260,0.00007655,0.00000619,-0.00000291,0.00003217,-0.00004081 ,0.00000870,-0.00012114,0.09626855,0.04805118,-0.07167711,0.00006595,- 0.00088545,0.00556700,0.00605823,-0.00566356,-0.03633749,0.06207170,-0 .03323508,-0.05057824,-0.17483891,-0.01155320,0.14999203||-0.00001392, 0.00001516,0.00003605,0.00001392,-0.00001516,-0.00003605,0.00000870,-0 .00000368,0.00000252,-0.00000870,0.00000368,-0.00000252,0.00000125,-0. 00000381,-0.00000869,-0.00000125,0.00000381,0.00000869,0.00001935,0.00 000679,-0.00002712,-0.00000803,-0.00000264,0.00001619,-0.00001394,-0.0 0001470,-0.00000602,0.00000279,0.00000550,0.00000530,0.00000939,0.0000 0661,0.00000951,-0.00001935,-0.00000679,0.00002712,0.00000803,0.000002 64,-0.00001619,-0.00000279,-0.00000550,-0.00000530,-0.00000939,-0.0000 0661,-0.00000951,0.00001394,0.00001470,0.00000602|||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 15:21:32 2013.