Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 616. 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 13-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_anti2B3LYPfrequency.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=-5,75=-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 -2.99933 0.20308 -0.15035 H -3.92247 -0.32689 -0.36981 H -3.03733 1.28927 -0.21031 C -1.87947 -0.44087 0.18053 H -1.89029 -1.53175 0.22591 C -0.56032 0.21228 0.49008 H -0.67327 1.30424 0.47002 H -0.24387 -0.05313 1.50929 C 0.56032 -0.21228 -0.49008 H 0.67327 -1.30424 -0.47002 H 0.24387 0.05313 -1.50929 C 1.87947 0.44087 -0.18053 H 1.89029 1.53175 -0.22591 C 2.99933 -0.20308 0.15035 H 3.03733 -1.28927 0.21031 H 3.92247 0.32689 0.36981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999329 0.203078 -0.150348 2 1 0 -3.922471 -0.326892 -0.369812 3 1 0 -3.037331 1.289268 -0.210309 4 6 0 -1.879475 -0.440875 0.180533 5 1 0 -1.890287 -1.531747 0.225912 6 6 0 -0.560318 0.212282 0.490081 7 1 0 -0.673269 1.304243 0.470020 8 1 0 -0.243866 -0.053129 1.509291 9 6 0 0.560318 -0.212282 -0.490081 10 1 0 0.673269 -1.304243 -0.470020 11 1 0 0.243866 0.053129 -1.509291 12 6 0 1.879475 0.440875 -0.180533 13 1 0 1.890287 1.531747 -0.225912 14 6 0 2.999329 -0.203078 0.150348 15 1 0 3.037331 -1.289268 0.210309 16 1 0 3.922471 0.326892 0.369812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086841 0.000000 3 H 1.088507 1.849563 0.000000 4 C 1.333503 2.118892 2.118202 0.000000 5 H 2.093123 2.436459 3.076381 1.091869 0.000000 6 C 2.521707 3.512007 2.790348 1.504197 2.209126 7 H 2.647257 3.731384 2.460053 2.141067 3.095732 8 H 3.226858 4.139819 3.544361 2.142699 2.558138 9 C 3.599865 4.485866 3.908453 2.540584 2.873864 10 H 3.982735 4.699583 4.534567 2.772206 2.666064 11 H 3.519591 4.336034 3.739204 2.758283 3.174487 12 C 4.884688 5.855584 4.989553 3.877828 4.274053 13 H 5.067485 6.104375 4.933605 4.274053 4.886908 14 C 6.019906 6.942420 6.228838 4.884688 5.067485 15 H 6.228838 7.049932 6.612661 4.989553 4.933605 16 H 6.942420 7.906806 7.049932 5.855584 6.104375 6 7 8 9 10 6 C 0.000000 7 H 1.097971 0.000000 8 H 1.099715 1.762648 0.000000 9 C 1.548159 2.177930 2.160909 0.000000 10 H 2.177930 3.082376 2.514775 1.097971 0.000000 11 H 2.160909 2.514775 3.059576 1.099715 1.762648 12 C 2.540584 2.772206 2.758283 1.504197 2.141067 13 H 2.873864 2.666064 3.174487 2.209126 3.095732 14 C 3.599865 3.982735 3.519591 2.521707 2.647257 15 H 3.908453 4.534567 3.739204 2.790348 2.460053 16 H 4.485866 4.699583 4.336034 3.512007 3.731384 11 12 13 14 15 11 H 0.000000 12 C 2.142699 0.000000 13 H 2.558138 1.091869 0.000000 14 C 3.226858 1.333503 2.093123 0.000000 15 H 3.544361 2.118202 3.076381 1.088507 0.000000 16 H 4.139819 2.118892 2.436459 1.086841 1.849563 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999329 0.203078 -0.150348 2 1 0 -3.922471 -0.326892 -0.369812 3 1 0 -3.037331 1.289268 -0.210309 4 6 0 -1.879475 -0.440875 0.180533 5 1 0 -1.890287 -1.531747 0.225912 6 6 0 -0.560318 0.212282 0.490081 7 1 0 -0.673269 1.304243 0.470020 8 1 0 -0.243866 -0.053129 1.509291 9 6 0 0.560318 -0.212282 -0.490081 10 1 0 0.673269 -1.304243 -0.470020 11 1 0 0.243866 0.053129 -1.509291 12 6 0 1.879475 0.440875 -0.180533 13 1 0 1.890287 1.531747 -0.225912 14 6 0 2.999329 -0.203078 0.150348 15 1 0 3.037331 -1.289268 0.210309 16 1 0 3.922471 0.326892 0.369812 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792132 1.3346626 1.3142539 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 211.4826721780 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -234.611711664 A.U. after 12 cycles NFock= 12 Conv=0.56D-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=27979662. 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= 8.57D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.18D-05 7.73D-04. 22 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.42D-08 2.90D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.85D-11 1.11D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.02D-13 5.58D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 162 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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60562 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08912 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35734 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007052 0.365374 0.368719 0.685003 -0.047491 -0.032351 2 H 0.365374 0.568448 -0.043779 -0.024692 -0.008205 0.004904 3 H 0.368719 -0.043779 0.574893 -0.035266 0.006120 -0.012404 4 C 0.685003 -0.024692 -0.035266 4.770340 0.367101 0.388351 5 H -0.047491 -0.008205 0.006120 0.367101 0.610171 -0.056905 6 C -0.032351 0.004904 -0.012404 0.388351 -0.056905 5.054553 7 H -0.006769 0.000054 0.007085 -0.037931 0.005400 0.367801 8 H 0.000816 -0.000207 0.000154 -0.032401 -0.001955 0.363115 9 C -0.001591 -0.000103 0.000191 -0.041024 -0.002108 0.351913 10 H 0.000082 0.000005 0.000020 -0.002063 0.004043 -0.038444 11 H 0.001649 -0.000051 0.000066 0.000499 -0.000168 -0.043984 12 C -0.000045 0.000002 -0.000008 0.003959 0.000030 -0.041024 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002108 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001591 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006769 0.000816 -0.001591 0.000082 0.001649 -0.000045 2 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 3 H 0.007085 0.000154 0.000191 0.000020 0.000066 -0.000008 4 C -0.037931 -0.032401 -0.041024 -0.002063 0.000499 0.003959 5 H 0.005400 -0.001955 -0.002108 0.004043 -0.000168 0.000030 6 C 0.367801 0.363115 0.351913 -0.038444 -0.043984 -0.041024 7 H 0.597679 -0.035500 -0.038444 0.005349 -0.004588 -0.002063 8 H -0.035500 0.596246 -0.043984 -0.004588 0.006297 0.000499 9 C -0.038444 -0.043984 5.054553 0.367801 0.363115 0.388351 10 H 0.005349 -0.004588 0.367801 0.597679 -0.035500 -0.037931 11 H -0.004588 0.006297 0.363115 -0.035500 0.596246 -0.032401 12 C -0.002063 0.000499 0.388351 -0.037931 -0.032401 4.770340 13 H 0.004043 -0.000168 -0.056905 0.005400 -0.001955 0.367101 14 C 0.000082 0.001649 -0.032351 -0.006769 0.000816 0.685003 15 H 0.000020 0.000066 -0.012404 0.007085 0.000154 -0.035266 16 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024692 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002108 -0.001591 0.000191 -0.000103 7 H 0.004043 0.000082 0.000020 0.000005 8 H -0.000168 0.001649 0.000066 -0.000051 9 C -0.056905 -0.032351 -0.012404 0.004904 10 H 0.005400 -0.006769 0.007085 0.000054 11 H -0.001955 0.000816 0.000154 -0.000207 12 C 0.367101 0.685003 -0.035266 -0.024692 13 H 0.610171 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007052 0.368719 0.365374 15 H 0.006120 0.368719 0.574893 -0.043779 16 H -0.008205 0.365374 -0.043779 0.568448 Mulliken charges: 1 1 C -0.340448 2 H 0.138250 3 H 0.134211 4 C -0.041854 5 H 0.123962 6 C -0.301913 7 H 0.137778 8 H 0.150014 9 C -0.301913 10 H 0.137778 11 H 0.150014 12 C -0.041854 13 H 0.123962 14 C -0.340448 15 H 0.134211 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067987 4 C 0.082108 6 C -0.014121 9 C -0.014121 12 C 0.082108 14 C -0.067987 APT charges: 1 1 C -0.106854 2 H 0.013838 3 H 0.017965 4 C 0.069890 5 H -0.013632 6 C 0.103749 7 H -0.041184 8 H -0.043772 9 C 0.103749 10 H -0.041184 11 H -0.043772 12 C 0.069890 13 H -0.013632 14 C -0.106854 15 H 0.017965 16 H 0.013837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075051 4 C 0.056257 6 C 0.018794 9 C 0.018794 12 C 0.056257 14 C -0.075051 Electronic spatial extent (au): = 926.3303 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= -38.3825 YY= -35.8020 ZZ= -40.5336 XY= 0.1569 XZ= 1.1413 YZ= -0.4394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1431 YY= 2.4373 ZZ= -2.2942 XY= 0.1569 XZ= 1.1413 YZ= -0.4394 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= -1038.6166 YYYY= -100.4473 ZZZZ= -83.7447 XXXY= 8.2934 XXXZ= 27.2929 YYYX= -1.2013 YYYZ= -0.9550 ZZZX= -0.3439 ZZZY= -0.9009 XXYY= -187.1167 XXZZ= -215.9261 YYZZ= -33.4055 XXYZ= -0.2121 YYXZ= 0.4445 ZZXY= 0.0969 N-N= 2.114826721780D+02 E-N=-9.649318789580D+02 KE= 2.322230478718D+02 Symmetry AG KE= 1.176806046238D+02 Symmetry AU KE= 1.145424432481D+02 Exact polarizability: 93.189 -7.736 58.611 10.104 -2.606 38.074 Approx polarizability: 117.311 -18.322 87.022 17.272 -6.652 54.750 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 --- -0.0009 -0.0007 -0.0006 2.0934 2.9139 10.2657 Low frequencies --- 73.7649 80.6898 120.9638 Diagonal vibrational polarizability: 1.5862519 0.9517315 3.7868245 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 -- 73.7649 80.6898 120.9635 Red. masses -- 2.7061 2.6829 2.4753 Frc consts -- 0.0087 0.0103 0.0213 IR Inten -- 0.0176 0.1198 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.21 0.04 0.18 -0.03 0.13 0.01 -0.10 2 1 -0.07 0.04 0.25 -0.02 0.32 -0.13 0.11 0.06 -0.13 3 1 -0.10 0.04 0.45 0.19 0.19 0.09 0.23 0.01 -0.27 4 6 0.02 0.00 -0.10 -0.05 0.00 -0.04 0.03 -0.03 0.13 5 1 0.06 -0.01 -0.32 -0.19 -0.01 -0.16 -0.06 -0.02 0.29 6 6 0.04 -0.03 -0.12 0.01 -0.18 0.07 0.06 -0.08 0.11 7 1 0.05 -0.02 -0.10 0.11 -0.17 0.17 0.06 -0.08 0.29 8 1 0.05 -0.04 -0.13 -0.05 -0.30 0.06 0.19 -0.25 0.02 9 6 0.04 -0.03 -0.12 0.01 -0.18 0.07 -0.06 0.08 -0.11 10 1 0.05 -0.02 -0.10 0.11 -0.17 0.17 -0.06 0.08 -0.29 11 1 0.05 -0.04 -0.13 -0.05 -0.30 0.06 -0.19 0.25 -0.02 12 6 0.02 0.00 -0.10 -0.05 0.00 -0.04 -0.03 0.03 -0.13 13 1 0.06 -0.01 -0.32 -0.19 -0.01 -0.16 0.06 0.02 -0.29 14 6 -0.05 0.03 0.21 0.04 0.18 -0.03 -0.13 -0.01 0.10 15 1 -0.10 0.04 0.45 0.19 0.19 0.09 -0.23 -0.01 0.27 16 1 -0.07 0.04 0.25 -0.02 0.32 -0.13 -0.11 -0.06 0.13 4 5 6 AU AG AG Frequencies -- 220.5132 348.9237 394.7884 Red. masses -- 1.7677 2.4941 1.9836 Frc consts -- 0.0506 0.1789 0.1822 IR Inten -- 0.1577 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 0.16 0.00 0.02 -0.08 -0.05 -0.03 2 1 -0.08 0.12 0.26 0.21 -0.01 -0.18 0.08 -0.30 -0.12 3 1 0.17 0.04 -0.27 0.11 0.01 0.28 -0.38 -0.06 0.01 4 6 -0.04 -0.01 0.10 0.17 0.01 -0.04 0.02 0.15 0.01 5 1 -0.17 0.00 0.41 0.30 0.00 -0.29 0.12 0.14 -0.10 6 6 0.02 -0.05 -0.13 0.07 0.09 0.00 0.06 0.04 0.08 7 1 0.03 -0.04 -0.20 0.06 0.08 -0.16 0.23 0.06 0.23 8 1 0.10 0.04 -0.13 0.11 0.22 0.02 0.09 -0.17 0.01 9 6 0.02 -0.05 -0.13 -0.07 -0.09 0.00 -0.06 -0.04 -0.08 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 1 -0.17 0.00 0.41 -0.30 0.00 0.29 -0.12 -0.14 0.10 14 6 0.01 0.05 0.03 -0.16 0.00 -0.02 0.08 0.05 0.03 15 1 0.17 0.04 -0.27 -0.11 -0.01 -0.28 0.38 0.06 -0.01 16 1 -0.08 0.12 0.26 -0.21 0.01 0.18 -0.08 0.30 0.12 7 8 9 AU AG AU Frequencies -- 462.3742 625.8953 669.5406 Red. masses -- 1.9626 1.5557 1.4829 Frc consts -- 0.2472 0.3591 0.3917 IR Inten -- 2.9014 0.0000 19.9714 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 2 1 0.00 0.26 -0.11 -0.05 -0.05 0.49 -0.13 0.05 0.47 3 1 0.33 0.04 0.18 0.06 -0.03 -0.31 0.14 -0.02 -0.28 4 6 0.00 -0.13 0.00 0.08 0.03 -0.11 0.04 -0.02 -0.12 5 1 0.04 -0.13 -0.09 0.03 0.05 0.23 -0.01 0.00 0.21 6 6 -0.10 0.06 -0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 7 1 -0.30 0.04 -0.19 0.11 0.00 0.11 -0.06 0.03 0.20 8 1 -0.06 0.28 0.03 -0.09 -0.19 -0.05 -0.18 -0.13 0.05 9 6 -0.10 0.06 -0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 10 1 -0.30 0.04 -0.19 -0.11 0.00 -0.11 -0.06 0.03 0.20 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 1 0.04 -0.13 -0.09 -0.03 -0.05 -0.23 -0.01 0.00 0.21 14 6 0.10 0.03 0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 15 1 0.33 0.04 0.18 -0.06 0.03 0.31 0.14 -0.02 -0.28 16 1 0.00 0.26 -0.11 0.05 0.05 -0.49 -0.13 0.05 0.47 10 11 12 AU AU AG Frequencies -- 788.3230 938.4107 938.5801 Red. masses -- 1.2179 2.0390 1.3489 Frc consts -- 0.4459 1.0579 0.7001 IR Inten -- 4.0590 9.4453 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.03 0.02 -0.01 0.02 0.11 2 1 0.00 -0.06 0.10 -0.26 0.34 -0.28 0.21 -0.12 -0.45 3 1 -0.10 0.01 -0.05 0.32 -0.02 -0.13 0.02 -0.01 -0.46 4 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 5 1 -0.09 0.01 0.00 0.04 -0.07 0.02 -0.06 0.01 0.00 6 6 0.04 -0.05 0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 7 1 0.05 -0.06 -0.45 0.18 0.07 0.04 -0.05 -0.03 -0.04 8 1 -0.16 0.40 0.24 0.16 0.08 0.04 -0.02 0.01 -0.01 9 6 0.04 -0.05 0.06 0.13 0.06 0.04 0.01 0.03 0.02 10 1 0.05 -0.06 -0.45 0.18 0.07 0.04 0.05 0.03 0.04 11 1 -0.16 0.40 0.24 0.16 0.08 0.04 0.02 -0.01 0.01 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 0.06 -0.01 0.00 14 6 -0.02 0.01 0.00 -0.11 -0.03 0.02 0.01 -0.02 -0.11 15 1 -0.10 0.01 -0.05 0.32 -0.02 -0.13 -0.02 0.01 0.46 16 1 0.00 -0.06 0.10 -0.26 0.34 -0.28 -0.21 0.12 0.45 13 14 15 AU AG AG Frequencies -- 940.0698 941.8830 1002.6061 Red. masses -- 1.4054 1.4224 1.8470 Frc consts -- 0.7318 0.7435 1.0939 IR Inten -- 64.2509 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.12 0.06 0.05 -0.03 0.06 -0.01 0.00 2 1 -0.21 0.13 0.43 0.21 -0.31 0.19 0.14 -0.07 -0.15 3 1 -0.04 0.02 0.47 -0.38 0.03 0.07 -0.02 0.00 0.24 4 6 -0.03 -0.02 0.03 0.02 0.02 0.03 0.02 0.05 0.05 5 1 0.02 -0.02 -0.01 -0.23 0.02 -0.07 0.14 0.06 0.21 6 6 0.04 0.02 0.01 0.00 -0.10 -0.04 -0.15 0.02 -0.08 7 1 0.05 0.02 0.02 -0.19 -0.12 -0.18 -0.03 0.04 0.22 8 1 0.06 0.02 0.00 0.03 0.11 0.00 -0.38 -0.30 -0.09 9 6 0.04 0.02 0.01 0.00 0.10 0.04 0.15 -0.02 0.08 10 1 0.05 0.02 0.02 0.19 0.12 0.18 0.03 -0.04 -0.22 11 1 0.06 0.02 0.00 -0.03 -0.11 0.00 0.38 0.30 0.09 12 6 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 -0.02 -0.05 -0.05 13 1 0.02 -0.02 -0.01 0.23 -0.02 0.07 -0.14 -0.06 -0.21 14 6 0.00 -0.02 -0.12 -0.06 -0.05 0.03 -0.06 0.01 0.00 15 1 -0.04 0.02 0.47 0.38 -0.03 -0.07 0.02 0.00 -0.24 16 1 -0.21 0.13 0.43 -0.21 0.31 -0.19 -0.14 0.07 0.15 16 17 18 AG AU AG Frequencies -- 1033.7202 1035.9016 1042.7661 Red. masses -- 2.4918 1.0884 1.3222 Frc consts -- 1.5688 0.6881 0.8471 IR Inten -- 0.0000 19.6479 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 2 1 0.03 -0.09 0.26 -0.03 -0.03 0.24 0.05 -0.02 -0.18 3 1 -0.02 0.00 -0.27 0.01 -0.01 -0.34 -0.10 0.02 0.27 4 6 0.02 0.01 -0.02 -0.02 -0.01 0.05 0.02 -0.01 -0.09 5 1 0.04 0.00 -0.22 0.05 -0.04 -0.54 -0.20 0.02 0.55 6 6 -0.15 0.07 0.20 0.01 0.00 0.01 0.00 0.01 0.07 7 1 -0.35 0.04 0.11 -0.08 -0.01 0.03 -0.05 0.00 -0.06 8 1 -0.15 0.17 0.22 0.11 0.05 -0.01 0.03 0.09 0.08 9 6 0.15 -0.07 -0.20 0.01 0.00 0.01 0.00 -0.01 -0.07 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 -0.22 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 1 -0.04 0.00 0.22 0.05 -0.04 -0.54 0.20 -0.02 -0.55 14 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 15 1 0.02 0.00 0.27 0.01 -0.01 -0.34 0.10 -0.02 -0.27 16 1 -0.03 0.09 -0.26 -0.03 -0.03 0.24 -0.05 0.02 0.18 19 20 21 AU AG AU Frequencies -- 1068.1604 1203.3803 1251.2409 Red. masses -- 1.3460 2.0961 1.4139 Frc consts -- 0.9048 1.7884 1.3042 IR Inten -- 9.5932 0.0000 0.6606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 2 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 -0.01 3 1 0.29 -0.04 -0.01 0.26 -0.03 0.07 0.14 -0.02 0.02 4 6 0.02 0.07 0.04 0.06 0.13 0.01 0.06 0.08 -0.02 5 1 0.40 0.07 -0.09 0.29 0.13 0.06 0.07 0.08 0.06 6 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 7 1 0.27 0.00 -0.12 -0.24 -0.17 -0.25 -0.43 -0.11 -0.03 8 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 0.44 0.11 -0.07 9 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 10 1 0.27 0.00 -0.12 0.24 0.17 0.25 -0.43 -0.11 -0.03 11 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 0.44 0.11 -0.07 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.01 0.06 0.08 -0.02 13 1 0.40 0.07 -0.09 -0.29 -0.13 -0.06 0.07 0.08 0.06 14 6 -0.01 -0.05 0.00 0.05 0.06 0.01 -0.04 -0.03 -0.01 15 1 0.29 -0.04 -0.01 -0.26 0.03 -0.07 0.14 -0.02 0.02 16 1 -0.13 0.17 0.00 0.18 -0.21 0.06 -0.13 0.14 -0.01 22 23 24 AU AG AG Frequencies -- 1289.1909 1323.8328 1339.0401 Red. masses -- 1.2798 1.1072 1.2594 Frc consts -- 1.2532 1.1432 1.3305 IR Inten -- 6.4227 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.02 0.03 -0.01 -0.01 0.07 -0.01 2 1 0.05 -0.07 0.07 -0.04 0.06 -0.01 0.03 -0.02 0.01 3 1 -0.06 0.02 -0.04 -0.14 0.03 -0.04 -0.25 0.06 -0.07 4 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 -0.02 -0.06 0.00 5 1 0.18 -0.03 0.07 0.26 -0.01 0.10 0.53 -0.07 0.13 6 6 -0.08 0.00 0.04 -0.02 0.02 -0.03 0.01 -0.04 0.02 7 1 0.44 0.05 -0.14 -0.36 -0.01 0.16 0.23 -0.02 -0.14 8 1 0.45 0.03 -0.12 0.45 -0.03 -0.19 -0.17 0.03 0.10 9 6 -0.08 0.00 0.04 0.02 -0.02 0.03 -0.01 0.04 -0.02 10 1 0.44 0.05 -0.14 0.36 0.01 -0.16 -0.23 0.02 0.14 11 1 0.45 0.03 -0.12 -0.45 0.03 0.19 0.17 -0.03 -0.10 12 6 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.02 0.06 0.00 13 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 -0.53 0.07 -0.13 14 6 0.01 0.03 0.00 0.02 -0.03 0.01 0.01 -0.07 0.01 15 1 -0.06 0.02 -0.04 0.14 -0.03 0.04 0.25 -0.06 0.07 16 1 0.05 -0.07 0.07 0.04 -0.06 0.01 -0.03 0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1343.0245 1383.8566 1473.9253 Red. masses -- 1.2417 1.4073 1.1806 Frc consts -- 1.3196 1.5879 1.5111 IR Inten -- 1.3987 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 2 1 0.03 -0.06 0.02 0.07 -0.11 0.05 0.22 -0.40 0.08 3 1 0.30 -0.06 0.08 0.14 -0.01 0.01 0.39 0.03 0.11 4 6 -0.01 0.06 -0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 5 1 -0.55 0.06 -0.15 0.00 0.02 -0.01 0.17 0.01 0.06 6 6 -0.03 0.02 0.01 -0.12 -0.03 0.02 0.03 -0.01 -0.01 7 1 0.20 0.04 -0.03 0.44 0.02 -0.21 -0.09 -0.01 0.19 8 1 0.07 0.00 -0.03 0.42 -0.01 -0.14 0.01 0.17 0.05 9 6 -0.03 0.02 0.01 0.12 0.03 -0.02 -0.03 0.01 0.01 10 1 0.20 0.04 -0.03 -0.44 -0.02 0.21 0.09 0.01 -0.19 11 1 0.07 0.00 -0.03 -0.42 0.01 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 1 -0.55 0.06 -0.15 0.00 -0.02 0.01 -0.17 -0.01 -0.06 14 6 0.03 -0.07 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 15 1 0.30 -0.06 0.08 -0.14 0.01 -0.01 -0.39 -0.03 -0.11 16 1 0.03 -0.06 0.02 -0.07 0.11 -0.05 -0.22 0.40 -0.08 28 29 30 AU AG AU Frequencies -- 1476.4742 1508.9737 1523.5564 Red. masses -- 1.1822 1.1108 1.1070 Frc consts -- 1.5185 1.4902 1.5140 IR Inten -- 1.4937 0.0000 5.6302 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 2 1 -0.23 0.42 -0.08 -0.07 0.13 -0.03 -0.04 0.08 -0.02 3 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 4 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 6 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 7 1 0.08 0.02 -0.11 0.20 0.01 0.44 0.16 0.00 0.46 8 1 -0.01 -0.12 -0.04 0.02 0.47 0.09 0.00 0.48 0.10 9 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 10 1 0.08 0.02 -0.11 -0.20 -0.01 -0.44 0.16 0.00 0.46 11 1 -0.01 -0.12 -0.04 -0.02 -0.47 -0.09 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 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 14 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 15 1 -0.41 -0.03 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 16 1 -0.23 0.42 -0.08 0.07 -0.13 0.03 -0.04 0.08 -0.02 31 32 33 AG AU AG Frequencies -- 1731.2176 1734.4551 3021.2356 Red. masses -- 4.4487 4.4990 1.0618 Frc consts -- 7.8558 7.9744 5.7101 IR Inten -- 0.0000 18.1410 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 2 1 0.02 0.32 0.00 -0.02 -0.32 0.01 0.00 0.00 0.00 3 1 -0.31 -0.18 -0.07 0.30 0.17 0.07 0.00 -0.01 0.00 4 6 -0.26 0.10 -0.08 0.27 -0.10 0.08 0.00 0.00 0.00 5 1 0.25 0.13 0.06 -0.26 -0.13 -0.06 0.00 0.02 0.00 6 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 7 1 -0.11 -0.02 -0.02 0.13 0.02 0.01 -0.04 0.32 -0.02 8 1 0.10 0.03 -0.01 -0.07 -0.03 -0.01 0.18 -0.16 0.58 9 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 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 1 -0.25 -0.13 -0.06 -0.26 -0.13 -0.06 0.00 -0.02 0.00 14 6 -0.23 0.12 -0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 15 1 0.31 0.18 0.07 0.30 0.17 0.07 0.00 0.01 0.00 16 1 -0.02 -0.32 0.00 -0.02 -0.32 0.01 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3030.7903 3059.6877 3079.7197 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7433 6.0585 6.1617 IR Inten -- 53.5177 0.0000 35.7436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 6 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 7 1 -0.04 0.38 -0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 8 1 0.17 -0.15 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.35 9 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 10 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 11 1 0.17 -0.15 0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.35 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 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3134.9353 3136.0263 3154.8638 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2741 6.2783 6.2520 IR Inten -- 0.0000 56.1605 14.7813 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 2 1 -0.14 -0.08 -0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 3 1 0.00 0.09 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 5 1 0.01 0.68 -0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 8 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 1 -0.01 -0.68 0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 15 1 0.00 -0.09 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 16 1 0.14 0.08 0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 40 41 42 AG AG AU Frequencies -- 3155.1201 3233.2092 3233.2364 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2546 6.8705 6.8707 IR Inten -- 0.0000 0.0000 45.4157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 2 1 0.34 0.21 0.08 0.47 0.27 0.11 -0.47 -0.27 -0.11 3 1 0.01 -0.55 0.03 -0.02 0.42 -0.02 0.02 -0.43 0.02 4 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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 0.00 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 1 0.00 -0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 -0.03 0.01 0.04 0.06 0.01 0.04 0.06 0.01 15 1 -0.01 0.55 -0.03 0.02 -0.42 0.02 0.02 -0.43 0.02 16 1 -0.34 -0.21 -0.08 -0.47 -0.27 -0.11 -0.47 -0.27 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.861701352.207801373.20591 X 0.99998 -0.00351 0.00545 Y 0.00345 0.99993 0.01121 Z -0.00549 -0.01119 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78128 0.06405 0.06307 Rotational constants (GHZ): 16.27921 1.33466 1.31425 Zero-point vibrational energy 374125.3 (Joules/Mol) 89.41809 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.13 116.09 174.04 317.27 502.02 (Kelvin) 568.01 665.25 900.52 963.32 1134.22 1350.16 1350.41 1352.55 1355.16 1442.52 1487.29 1490.43 1500.31 1536.84 1731.39 1800.25 1854.86 1904.70 1926.58 1932.31 1991.06 2120.65 2124.31 2171.07 2192.06 2490.83 2495.49 4346.88 4360.63 4402.20 4431.02 4510.47 4512.04 4539.14 4539.51 4651.86 4651.90 Zero-point correction= 0.142497 (Hartree/Particle) Thermal correction to Energy= 0.149845 Thermal correction to Enthalpy= 0.150789 Thermal correction to Gibbs Free Energy= 0.110912 Sum of electronic and zero-point Energies= -234.469215 Sum of electronic and thermal Energies= -234.461867 Sum of electronic and thermal Enthalpies= -234.460922 Sum of electronic and thermal Free Energies= -234.500800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.029 25.457 83.929 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.495 17.976 Vibration 1 0.599 1.966 4.050 Vibration 2 0.600 1.962 3.874 Vibration 3 0.609 1.932 3.085 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.481 0.982 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.964033D-51 -51.015908 -117.468470 Total V=0 0.337235D+15 14.527932 33.451800 Vib (Bot) 0.203080D-63 -63.692332 -146.657015 Vib (Bot) 1 0.279448D+01 0.446302 1.027647 Vib (Bot) 2 0.255201D+01 0.406883 0.936883 Vib (Bot) 3 0.168904D+01 0.227639 0.524158 Vib (Bot) 4 0.896822D+00 -0.047294 -0.108897 Vib (Bot) 5 0.529137D+00 -0.276432 -0.636509 Vib (Bot) 6 0.453189D+00 -0.343721 -0.791447 Vib (Bot) 7 0.367135D+00 -0.435174 -1.002026 Vib (V=0) 0.710409D+02 1.851508 4.263255 Vib (V=0) 1 0.333886D+01 0.523599 1.205630 Vib (V=0) 2 0.310053D+01 0.491437 1.131574 Vib (V=0) 3 0.226149D+01 0.354395 0.816024 Vib (V=0) 4 0.152679D+01 0.183778 0.423165 Vib (V=0) 5 0.122800D+01 0.089199 0.205388 Vib (V=0) 6 0.117482D+01 0.069971 0.161114 Vib (V=0) 7 0.112031D+01 0.049339 0.113608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162415D+06 5.210627 11.997911 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012582 -0.000014468 -0.000007372 2 1 -0.000008198 0.000006182 0.000004195 3 1 -0.000001787 0.000004281 0.000004637 4 6 -0.000017845 0.000003602 -0.000031158 5 1 0.000007221 -0.000002029 0.000010397 6 6 0.000011174 0.000013394 0.000032136 7 1 -0.000001632 -0.000005062 -0.000003993 8 1 0.000008691 0.000000156 -0.000003966 9 6 -0.000011174 -0.000013394 -0.000032136 10 1 0.000001632 0.000005062 0.000003993 11 1 -0.000008691 -0.000000156 0.000003966 12 6 0.000017845 -0.000003602 0.000031158 13 1 -0.000007221 0.000002029 -0.000010397 14 6 -0.000012582 0.000014468 0.000007372 15 1 0.000001787 -0.000004281 -0.000004637 16 1 0.000008198 -0.000006182 -0.000004195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032136 RMS 0.000012123 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 --- 0.00053 0.00068 0.00134 0.00354 0.01125 Eigenvalues --- 0.01253 0.01453 0.02848 0.02994 0.03449 Eigenvalues --- 0.04588 0.04841 0.06023 0.06192 0.06665 Eigenvalues --- 0.07627 0.08234 0.08785 0.08863 0.11714 Eigenvalues --- 0.13026 0.14216 0.15231 0.17126 0.17255 Eigenvalues --- 0.20255 0.21390 0.24097 0.30964 0.43231 Eigenvalues --- 0.51002 0.58303 0.58576 0.69752 0.74472 Eigenvalues --- 0.81589 0.82327 0.84095 0.95158 0.96736 Eigenvalues --- 1.48131 1.48151 Angle between quadratic step and forces= 76.98 degrees. ClnCor: largest displacement from symmetrization is 1.74D-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 0.000003 -0.000006 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66791 0.00001 0.00000 0.00021 0.00021 -5.66770 Y1 0.38376 -0.00001 0.00000 -0.00005 -0.00008 0.38368 Z1 -0.28412 -0.00001 0.00000 -0.00022 -0.00025 -0.28437 X2 -7.41240 -0.00001 0.00000 0.00002 0.00003 -7.41237 Y2 -0.61774 0.00001 0.00000 0.00021 0.00016 -0.61757 Z2 -0.69884 0.00000 0.00000 -0.00006 -0.00010 -0.69894 X3 -5.73972 0.00000 0.00000 0.00040 0.00039 -5.73934 Y3 2.43636 0.00000 0.00000 -0.00003 -0.00006 2.43630 Z3 -0.39743 0.00000 0.00000 -0.00028 -0.00032 -0.39774 X4 -3.55169 -0.00002 0.00000 0.00008 0.00008 -3.55161 Y4 -0.83313 0.00000 0.00000 -0.00010 -0.00012 -0.83325 Z4 0.34116 -0.00003 0.00000 0.00007 0.00005 0.34121 X5 -3.57212 0.00001 0.00000 0.00007 0.00009 -3.57204 Y5 -2.89458 0.00000 0.00000 -0.00008 -0.00010 -2.89468 Z5 0.42691 0.00001 0.00000 0.00059 0.00057 0.42748 X6 -1.05885 0.00001 0.00000 0.00011 0.00010 -1.05874 Y6 0.40115 0.00001 0.00000 -0.00010 -0.00011 0.40104 Z6 0.92612 0.00003 0.00000 0.00020 0.00019 0.92631 X7 -1.27229 0.00000 0.00000 0.00007 0.00005 -1.27225 Y7 2.46466 -0.00001 0.00000 -0.00012 -0.00013 2.46453 Z7 0.88821 0.00000 0.00000 0.00038 0.00037 0.88858 X8 -0.46084 0.00001 0.00000 0.00041 0.00039 -0.46045 Y8 -0.10040 0.00000 0.00000 -0.00036 -0.00037 -0.10077 Z8 2.85215 0.00000 0.00000 0.00002 0.00002 2.85216 X9 1.05885 -0.00001 0.00000 -0.00011 -0.00010 1.05874 Y9 -0.40115 -0.00001 0.00000 0.00010 0.00011 -0.40104 Z9 -0.92612 -0.00003 0.00000 -0.00020 -0.00019 -0.92631 X10 1.27229 0.00000 0.00000 -0.00007 -0.00005 1.27225 Y10 -2.46466 0.00001 0.00000 0.00012 0.00013 -2.46453 Z10 -0.88821 0.00000 0.00000 -0.00038 -0.00037 -0.88858 X11 0.46084 -0.00001 0.00000 -0.00041 -0.00039 0.46045 Y11 0.10040 0.00000 0.00000 0.00036 0.00037 0.10077 Z11 -2.85215 0.00000 0.00000 -0.00002 -0.00002 -2.85216 X12 3.55169 0.00002 0.00000 -0.00008 -0.00008 3.55161 Y12 0.83313 0.00000 0.00000 0.00010 0.00012 0.83325 Z12 -0.34116 0.00003 0.00000 -0.00007 -0.00005 -0.34121 X13 3.57212 -0.00001 0.00000 -0.00007 -0.00009 3.57204 Y13 2.89458 0.00000 0.00000 0.00008 0.00010 2.89468 Z13 -0.42691 -0.00001 0.00000 -0.00059 -0.00057 -0.42748 X14 5.66791 -0.00001 0.00000 -0.00021 -0.00021 5.66770 Y14 -0.38376 0.00001 0.00000 0.00005 0.00008 -0.38368 Z14 0.28412 0.00001 0.00000 0.00022 0.00025 0.28437 X15 5.73972 0.00000 0.00000 -0.00040 -0.00039 5.73934 Y15 -2.43636 0.00000 0.00000 0.00003 0.00006 -2.43630 Z15 0.39743 0.00000 0.00000 0.00028 0.00032 0.39774 X16 7.41240 0.00001 0.00000 -0.00002 -0.00003 7.41237 Y16 0.61774 -0.00001 0.00000 -0.00021 -0.00016 0.61757 Z16 0.69884 0.00000 0.00000 0.00006 0.00010 0.69894 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.511918D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RB3LYP|6-31G(d)|C6H10|PN813|13-Oct -2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-2.9993285,0.20307806,-0.15034765|H,-3. 92247061,-0.32689197,-0.36981196|H,-3.03733118,1.28926758,-0.21030888| C,-1.87947476,-0.44087464,0.18053328|H,-1.89028652,-1.53174686,0.22591 154|C,-0.56031783,0.21228174,0.490081|H,-0.6732693,1.30424271,0.470020 37|H,-0.24386639,-0.05312949,1.50929062|C,0.56031783,-0.21228174,-0.49 0081|H,0.6732693,-1.30424271,-0.47002037|H,0.24386639,0.05312949,-1.50 929062|C,1.87947476,0.44087464,-0.18053328|H,1.89028652,1.53174686,-0. 22591154|C,2.9993285,-0.20307806,0.15034765|H,3.03733118,-1.28926758,0 .21030888|H,3.92247061,0.32689197,0.36981196||Version=EM64W-G09RevD.01 |State=1-AG|HF=-234.6117117|RMSD=5.627e-009|RMSF=1.212e-005|ZeroPoint= 0.1424968|Thermal=0.149845|Dipole=0.,0.,0.|DipoleDeriv=-0.1430889,0.06 05734,0.0644202,0.0215295,0.1052388,0.0058619,0.0454277,-0.0051624,-0. 2827113,-0.0921415,-0.0503281,-0.0511176,-0.0730228,0.0050183,-0.01429 92,-0.0739174,-0.0057589,0.1286358,0.0477597,-0.0338062,-0.0212087,0.0 139005,-0.114217,0.0128211,-0.0190052,0.0028688,0.1203533,0.208179,-0. 0133669,0.0991763,0.1615682,0.1393656,-0.017389,0.1887215,-0.0151509,- 0.1378762,0.0041418,0.0111716,-0.0246742,-0.0262177,-0.1416368,0.00955 6,-0.0422994,0.0044579,0.0965982,0.0180859,-0.0090999,-0.0144541,-0.07 13877,0.1189003,-0.0144755,-0.0691334,-0.020363,0.1742611,-0.0009594,0 .0212186,0.0137675,-0.0025268,-0.1552978,-0.0241587,0.0122013,0.012446 2,0.0327064,-0.0419767,0.0136374,-0.0659094,-0.0238432,0.0426284,0.042 0834,-0.041995,0.0266622,-0.1319673,0.0180859,-0.0090999,-0.0144541,-0 .0713877,0.1189003,-0.0144755,-0.0691334,-0.0203629,0.1742611,-0.00095 95,0.0212187,0.0137674,-0.0025268,-0.1552978,-0.0241587,0.0122013,0.01 24462,0.0327064,-0.0419766,0.0136374,-0.0659094,-0.0238432,0.0426284,0 .0420834,-0.041995,0.0266622,-0.1319673,0.2081791,-0.0133669,0.0991763 ,0.1615681,0.1393657,-0.017389,0.1887215,-0.0151509,-0.1378762,0.00414 18,0.0111717,-0.0246743,-0.0262177,-0.1416368,0.009556,-0.0422994,0.00 44579,0.0965982,-0.1430889,0.0605733,0.0644203,0.0215295,0.1052388,0.0 058619,0.0454277,-0.0051624,-0.2827113,0.0477597,-0.0338062,-0.0212087 ,0.0139005,-0.114217,0.0128211,-0.0190053,0.0028688,0.1203533,-0.09214 16,-0.050328,-0.0511176,-0.0730228,0.0050183,-0.0142992,-0.0739174,-0. 0057589,0.1286358|Polar=93.1893464,-7.7361932,58.6113045,10.1039894,-2 .6062177,38.0739591|PG=CI [X(C6H10)]|NImag=0||0.77067054,-0.08129984,0 .69068799,0.18099668,-0.04937941,0.15422903,-0.25648124,-0.11818426,-0 .05356257,0.27303755,-0.12226787,-0.13036954,-0.02776765,0.12836156,0. 12869450,-0.05319843,-0.02674579,-0.04624481,0.06009584,0.02900699,0.0 3788785,-0.05767435,0.00289870,-0.00626207,0.00363006,-0.02451310,0.00 160977,0.05289862,0.00638352,-0.33427611,0.01558824,0.00217808,-0.0104 3572,0.00110886,-0.00961497,0.35666219,-0.00620908,0.01440275,-0.03692 857,0.00039622,-0.00588784,0.00213714,0.00829991,-0.01786947,0.0265095 3,-0.42850507,0.18524553,-0.10986642,-0.01956648,0.01635308,-0.0070290 0,0.00301718,-0.00068680,-0.00069640,0.72224268,0.18750208,-0.22392183 ,0.05844624,-0.01593567,0.01106261,-0.00444669,0.02825124,-0.01441586, 0.00829450,-0.13075081,0.67657069,-0.10972473,0.05791804,-0.07920303,- 0.00503158,0.00386428,0.00105263,-0.00190649,0.00061014,0.00463642,0.1 5458060,-0.05857281,0.19558889,0.00263984,0.02987611,-0.00220296,0.000 53518,-0.00002984,0.00222064,-0.00302015,0.00243483,-0.00416698,-0.056 70696,-0.00676870,-0.00384038,0.05782412,-0.00159360,-0.01434109,0.000 54185,0.00034068,0.00136784,-0.00035515,0.00226789,0.00018303,0.001162 16,-0.00307006,-0.32299100,0.01227827,0.00351418,0.34687806,-0.0008881 7,0.00911339,0.00498078,0.00221092,-0.00045371,-0.00713701,-0.00422117 ,0.00117551,0.01103088,-0.00394931,0.01111406,-0.04235833,0.00835353,- 0.01356572,0.02896709,-0.02967571,-0.01035703,-0.00984653,0.00000673,0 .00131664,-0.00323787,0.00127405,-0.00169694,0.00253494,-0.17725842,-0 .05069913,-0.02753690,0.00114335,0.00150796,-0.00028916,0.46100771,0.0 1209365,0.01202749,0.00295821,0.00355614,-0.00155272,0.00157350,0.0020 3919,0.00096050,0.00027912,-0.05552579,-0.12125971,-0.01230572,-0.0278 1184,-0.01253684,-0.00731262,-0.00517193,0.58396790,-0.00997940,-0.002 84011,0.00377775,-0.00399418,0.00103198,0.01319045,0.00251830,-0.00086 590,-0.00772316,-0.02866987,-0.01164499,-0.08126751,0.00158103,0.00084 561,0.00253936,0.05089487,-0.02912058,0.51276085,0.00149505,-0.0011164 2,0.00063329,0.00035545,0.00024949,0.00013418,-0.00012404,0.00101754,- 0.00017429,0.00197217,-0.03172816,0.00114876,-0.00474557,-0.00248502,- 0.00171085,-0.05211998,0.02825777,-0.00214435,0.05999994,0.00172094,0. 00142785,0.00041233,0.00007613,0.00050561,-0.00002227,-0.00088902,0.00 082731,-0.00029683,0.00078250,-0.01654381,0.00087731,-0.00238325,0.000 01255,-0.00076387,0.02588441,-0.30091344,0.00843534,-0.02854585,0.3286 0317,0.00058754,-0.00046527,-0.00036860,0.00017339,0.00006686,-0.00014 286,-0.00009920,0.00022414,0.00016772,0.00057243,-0.00748436,-0.000099 61,-0.00134499,-0.00076824,0.00137243,-0.00257498,0.00903423,-0.051551 88,0.00003563,-0.00749636,0.05134301,-0.00199000,-0.00344668,-0.000367 89,-0.00149675,0.00034737,0.00223130,0.00039338,-0.00008777,-0.0012700 7,-0.01315342,0.00910334,-0.02853005,0.00084396,-0.00025312,0.00096527 ,-0.06543306,0.01797783,-0.07117521,-0.00129985,0.00075733,-0.00274752 ,0.07824278,-0.00123886,-0.00068486,-0.00011921,-0.00036538,0.00040539 ,0.00064034,-0.00017319,0.00023203,0.00003492,-0.00392792,0.00506431,- 0.01476706,0.00072478,0.00044226,0.00036842,0.01597108,-0.06930985,0.0 5827651,0.00941349,-0.00775281,0.03068433,-0.01946571,0.06825006,0.000 03534,-0.00159172,0.00000704,-0.00021313,0.00016808,0.00013667,0.00013 545,-0.00004076,-0.00017525,-0.00398378,0.00174335,-0.00403028,-0.0003 2477,-0.00036969,0.00041430,-0.06782843,0.05964077,-0.26103853,0.00010 016,0.00070540,0.00017514,0.07299470,-0.06359138,0.28716737,0.00020257 ,-0.00286686,0.00105788,0.00013368,0.00014094,-0.00225187,-0.00034880, 0.00012577,0.00085738,-0.03256077,0.00740429,0.01677707,0.00197729,0.0 0060663,-0.00051758,-0.10893614,0.01710909,0.04156264,-0.00394142,0.00 183681,0.00350836,0.00452893,-0.00111172,-0.00310980,0.46100771,-0.002 08729,-0.00160038,-0.00093914,-0.00015209,0.00042237,-0.00116816,-0.00 010325,0.00028310,0.00023532,-0.00778246,0.00719729,0.01163075,-0.0008 0199,0.00001903,0.00015800,0.01710909,-0.09124495,-0.01761215,0.024462 44,-0.00878810,-0.02267887,-0.00605946,0.00232832,0.00562733,-0.005171 93,0.58396790,-0.00327972,-0.00090445,-0.00154501,-0.00038202,0.000080 56,-0.00112236,-0.00007966,0.00010614,0.00059542,-0.00005852,0.0049592 4,0.00662540,-0.00058196,-0.00029674,0.00024899,0.04156264,-0.01761215 ,-0.11266699,-0.00093522,-0.00028007,-0.00003433,0.02472327,-0.0101703 8,-0.02278844,0.05089487,-0.02912058,0.51276085,-0.00026253,-0.0002617 8,-0.00009686,-0.00006744,-0.00006271,-0.00001074,0.00008870,-0.000178 90,0.00011477,0.00150139,0.00155477,-0.00039010,-0.00043606,-0.0007084 3,0.00005074,-0.00394142,0.02446244,-0.00093522,-0.00336003,0.00091767 ,0.00362997,0.00094421,-0.00078592,-0.00038509,-0.05211998,0.02825777, -0.00214435,0.05999994,0.00029431,0.00040980,0.00010354,0.00004315,0.0 0000515,0.00009772,-0.00014517,0.00003763,-0.00015286,-0.00091344,0.00 017784,0.00003183,0.00075063,0.00049113,0.00004216,0.00183681,-0.00878 810,-0.00028007,0.00091767,0.00088628,-0.00139298,-0.00018717,0.000613 85,-0.00030039,0.02588441,-0.30091344,0.00843534,-0.02854585,0.3286031 7,0.00013429,0.00005256,0.00000783,0.00001838,0.00004309,-0.00000234,- 0.00005058,0.00007220,-0.00008595,-0.00104983,-0.00013429,0.00042891,0 .00022151,0.00035679,0.00014363,0.00350836,-0.02267887,-0.00003433,0.0 0362997,-0.00139298,-0.00224063,-0.00101439,-0.00011384,0.00088755,-0. 00257498,0.00903423,-0.05155188,0.00003563,-0.00749636,0.05134301,0.00 001036,0.00038335,-0.00051056,-0.00000206,0.00000714,0.00002218,-0.000 02488,0.00003790,0.00006919,0.00217774,-0.00050036,0.00084129,-0.00007 210,-0.00004863,0.00006679,0.00452893,-0.00605946,0.02472327,0.0009442 1,-0.00018717,-0.00101439,-0.00366922,0.00143464,0.00370170,-0.0654330 6,0.01797783,-0.07117521,-0.00129985,0.00075733,-0.00274752,0.07824278 ,-0.00011535,-0.00000111,0.00001046,-0.00000210,-0.00004422,-0.0000847 4,-0.00000155,-0.00004318,0.00003360,-0.00038745,-0.00005035,0.0003737 5,0.00003115,-0.00004286,0.00008842,-0.00111172,0.00232832,-0.01017038 ,-0.00078592,0.00061385,-0.00011384,0.00143464,0.00059303,-0.00166415, 0.01597108,-0.06930985,0.05827651,0.00941349,-0.00775281,0.03068433,-0 .01946571,0.06825006,0.00064824,-0.00010841,0.00074732,0.00012093,-0.0 0006196,-0.00017803,0.00001839,-0.00004488,0.00002515,-0.00204448,-0.0 0016451,0.00062227,0.00013456,0.00005292,-0.00012290,-0.00310980,0.005 62733,-0.02278844,-0.00038509,-0.00030039,0.00088755,0.00370170,-0.001 66415,-0.00184937,-0.06782843,0.05964077,-0.26103853,0.00010016,0.0007 0540,0.00017514,0.07299470,-0.06359138,0.28716737,-0.00008894,-0.00057 403,-0.00002596,-0.00004164,0.00006145,-0.00031545,-0.00007349,0.00004 917,0.00018909,-0.00285706,0.00132246,0.00240094,-0.00009893,-0.000195 44,-0.00005404,-0.03256077,-0.00778246,-0.00005852,0.00150139,-0.00091 344,-0.00104983,0.00217774,-0.00038745,-0.00204448,-0.17725842,-0.0555 2579,-0.02866987,0.00197217,0.00078250,0.00057243,-0.01315342,-0.00392 792,-0.00398378,0.72224268,0.00091359,0.00094009,0.00020092,0.00014615 ,-0.00010109,0.00058753,0.00003853,-0.00005182,-0.00029328,0.00132246, -0.00214336,-0.00265993,0.00014637,0.00046599,0.00005503,0.00740429,0. 00719729,0.00495924,0.00155477,0.00017784,-0.00013429,-0.00050036,-0.0 0005035,-0.00016451,-0.05069913,-0.12125971,-0.01164499,-0.03172816,-0 .01654381,-0.00748436,0.00910334,0.00506431,0.00174335,-0.13075081,0.6 7657069,0.00104372,0.00073470,0.00055594,0.00018498,-0.00010730,0.0005 9236,0.00004996,-0.00008481,-0.00026583,0.00240094,-0.00265993,-0.0028 4009,-0.00006708,0.00017856,-0.00003815,0.01677707,0.01163075,0.006625 40,-0.00039010,0.00003183,0.00042891,0.00084129,0.00037375,0.00062227, -0.02753690,-0.01230572,-0.08126751,0.00114876,0.00087731,-0.00009961, -0.02853005,-0.01476706,-0.00403028,0.15458060,-0.05857281,0.19558889, 0.00000817,0.00006891,0.00001476,0.00001407,0.00000433,-0.00000857,-0. 00003692,0.00002005,-0.00002815,-0.00009893,0.00014637,-0.00006708,0.0 0013072,0.00022427,0.00003981,0.00197729,-0.00080199,-0.00058196,-0.00 043606,0.00075063,0.00022151,-0.00007210,0.00003115,0.00013456,0.00114 335,-0.02781184,0.00158103,-0.00474557,-0.00238325,-0.00134499,0.00084 396,0.00072478,-0.00032477,-0.05670696,-0.00676870,-0.00384038,0.05782 412,-0.00006975,-0.00005802,-0.00000579,-0.00000816,0.00001435,-0.0000 5455,-0.00002940,0.00001955,0.00000818,-0.00019544,0.00046599,0.000178 56,0.00022427,0.00007602,-0.00000845,0.00060663,0.00001903,-0.00029674 ,-0.00070843,0.00049113,0.00035679,-0.00004863,-0.00004286,0.00005292, 0.00150796,-0.01253684,0.00084561,-0.00248502,0.00001255,-0.00076824,- 0.00025312,0.00044226,-0.00036969,-0.00307006,-0.32299100,0.01227827,0 .00351418,0.34687806,-0.00002922,-0.00002356,-0.00001940,-0.00002459,0 .00000362,0.00000072,-0.00000296,0.00000932,0.00000467,-0.00005404,0.0 0005503,-0.00003815,0.00003981,-0.00000845,-0.00002705,-0.00051758,0.0 0015800,0.00024899,0.00005074,0.00004216,0.00014363,0.00006679,0.00008 842,-0.00012290,-0.00028916,-0.00731262,0.00253936,-0.00171085,-0.0007 6387,0.00137243,0.00096527,0.00036842,0.00041430,-0.00394931,0.0111140 6,-0.04235833,0.00835353,-0.01356572,0.02896709,-0.00029857,-0.0002843 4,-0.00000118,-0.00004230,0.00002995,-0.00021098,-0.00000784,0.0000188 6,0.00007510,-0.00008894,0.00091359,0.00104372,0.00000817,-0.00006975, -0.00002922,0.00020257,-0.00208729,-0.00327972,-0.00026253,0.00029431, 0.00013429,0.00001036,-0.00011535,0.00064824,-0.02967571,0.01209365,-0 .00997940,0.00149505,0.00172094,0.00058754,-0.00199000,-0.00123886,0.0 0003534,-0.42850507,0.18750208,-0.10972473,0.00263984,-0.00159360,-0.0 0088817,0.77067054,-0.00028434,-0.00028252,-0.00004721,-0.00006128,0.0 0003004,-0.00017650,-0.00002009,0.00001223,0.00006098,-0.00057403,0.00 094009,0.00073470,0.00006891,-0.00005802,-0.00002356,-0.00286686,-0.00 160038,-0.00090445,-0.00026178,0.00040980,0.00005256,0.00038335,-0.000 00111,-0.00010841,-0.01035703,0.01202749,-0.00284011,-0.00111642,0.001 42785,-0.00046527,-0.00344668,-0.00068486,-0.00159172,0.18524553,-0.22 392183,0.05791804,0.02987611,-0.01434109,0.00911339,-0.08129984,0.6906 8799,-0.00000118,-0.00004721,0.00008494,0.00004506,-0.00000187,-0.0001 0915,-0.00000467,-0.00000151,0.00002794,-0.00002596,0.00020092,0.00055 594,0.00001476,-0.00000579,-0.00001940,0.00105788,-0.00093914,-0.00154 501,-0.00009686,0.00010354,0.00000783,-0.00051056,0.00001046,0.0007473 2,-0.00984653,0.00295821,0.00377775,0.00063329,0.00041233,-0.00036860, -0.00036789,-0.00011921,0.00000704,-0.10986642,0.05844624,-0.07920303, -0.00220296,0.00054185,0.00498078,0.18099668,-0.04937941,0.15422903,-0 .00000784,-0.00002009,-0.00000467,0.00000280,0.00000074,-0.00001166,0. 00000567,-0.00000654,0.00000667,-0.00007349,0.00003853,0.00004996,-0.0 0003692,-0.00002940,-0.00000296,-0.00034880,-0.00010325,-0.00007966,0. 00008870,-0.00014517,-0.00005058,-0.00002488,-0.00000155,0.00001839,0. 00127405,0.00203919,0.00251830,-0.00012404,-0.00088902,-0.00009920,0.0 0039338,-0.00017319,0.00013545,0.00301718,0.02825124,-0.00190649,-0.00 302015,0.00226789,-0.00422117,-0.05767435,0.00289870,-0.00626207,0.052 89862,0.00001886,0.00001223,-0.00000151,0.00000622,0.00000077,0.000016 79,-0.00000654,0.00000437,-0.00000400,0.00004917,-0.00005182,-0.000084 81,0.00002005,0.00001955,0.00000932,0.00012577,0.00028310,0.00010614,- 0.00017890,0.00003763,0.00007220,0.00003790,-0.00004318,-0.00004488,-0 .00169694,0.00096050,-0.00086590,0.00101754,0.00082731,0.00022414,-0.0 0008777,0.00023203,-0.00004076,-0.00068680,-0.01441586,0.00061014,0.00 243483,0.00018303,0.00117551,0.00638352,-0.33427611,0.01558824,-0.0096 1497,0.35666219,0.00007510,0.00006098,0.00002794,0.00000169,-0.0000072 5,0.00006542,0.00000667,-0.00000400,-0.00002154,0.00018909,-0.00029328 ,-0.00026583,-0.00002815,0.00000818,0.00000467,0.00085738,0.00023532,0 .00059542,0.00011477,-0.00015286,-0.00008595,0.00006919,0.00003360,0.0 0002515,0.00253494,0.00027912,-0.00772316,-0.00017429,-0.00029683,0.00 016772,-0.00127007,0.00003492,-0.00017525,-0.00069640,0.00829450,0.004 63642,-0.00416698,0.00116216,0.01103088,-0.00620908,0.01440275,-0.0369 2857,0.00829991,-0.01786947,0.02650953,-0.00004230,-0.00006128,0.00004 506,-0.00001761,0.00000083,-0.00003933,0.00000280,0.00000622,0.0000016 9,-0.00004164,0.00014615,0.00018498,0.00001407,-0.00000816,-0.00002459 ,0.00013368,-0.00015209,-0.00038202,-0.00006744,0.00004315,0.00001838, -0.00000206,-0.00000210,0.00012093,0.00000673,0.00355614,-0.00399418,0 .00035545,0.00007613,0.00017339,-0.00149675,-0.00036538,-0.00021313,-0 .01956648,-0.01593567,-0.00503158,0.00053518,0.00034068,0.00221092,-0. 25648124,-0.11818426,-0.05356257,0.00363006,0.00217808,0.00039622,0.27 303755,0.00002995,0.00003004,-0.00000187,0.00000083,-0.00000534,0.0000 2211,0.00000074,0.00000077,-0.00000725,0.00006145,-0.00010109,-0.00010 730,0.00000433,0.00001435,0.00000362,0.00014094,0.00042237,0.00008056, -0.00006271,0.00000515,0.00004309,0.00000714,-0.00004422,-0.00006196,0 .00131664,-0.00155272,0.00103198,0.00024949,0.00050561,0.00006686,0.00 034737,0.00040539,0.00016808,0.01635308,0.01106261,0.00386428,-0.00002 984,0.00136784,-0.00045371,-0.12226787,-0.13036954,-0.02776765,-0.0245 1310,-0.01043572,-0.00588784,0.12836156,0.12869450,-0.00021098,-0.0001 7650,-0.00010915,-0.00003933,0.00002211,-0.00012668,-0.00001166,0.0000 1679,0.00006542,-0.00031545,0.00058753,0.00059236,-0.00000857,-0.00005 455,0.00000072,-0.00225187,-0.00116816,-0.00112236,-0.00001074,0.00009 772,-0.00000234,0.00002218,-0.00008474,-0.00017803,-0.00323787,0.00157 350,0.01319045,0.00013418,-0.00002227,-0.00014286,0.00223130,0.0006403 4,0.00013667,-0.00702900,-0.00444669,0.00105263,0.00222064,-0.00035515 ,-0.00713701,-0.05319843,-0.02674579,-0.04624481,0.00160977,0.00110886 ,0.00213714,0.06009584,0.02900699,0.03788785||-0.00001258,0.00001447,0 .00000737,0.00000820,-0.00000618,-0.00000420,0.00000179,-0.00000428,-0 .00000464,0.00001785,-0.00000360,0.00003116,-0.00000722,0.00000203,-0. 00001040,-0.00001117,-0.00001339,-0.00003214,0.00000163,0.00000506,0.0 0000399,-0.00000869,-0.00000016,0.00000397,0.00001117,0.00001339,0.000 03214,-0.00000163,-0.00000506,-0.00000399,0.00000869,0.00000016,-0.000 00397,-0.00001785,0.00000360,-0.00003116,0.00000722,-0.00000203,0.0000 1040,0.00001258,-0.00001447,-0.00000737,-0.00000179,0.00000428,0.00000 464,-0.00000820,0.00000618,0.00000420|||@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 12:07:16 2015.