Entering Link 1 = C:\G03W\l1.exe PID= 652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 04-Nov-2010 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\shl108\Desktop\Computational Lab 3\DFToptimisation.chk ----------------------------------------------------- # freq=readisotopes rb3lyp/6-31g(d) geom=connectivity ----------------------------------------------------- 1/10=4,30=1,38=1,57=2,88=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 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=1,88=2/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99803 0.22513 -0.13529 H(Iso=1) 3.03116 1.31299 -0.11805 H(Iso=1) 3.92335 -0.2839 -0.3919 C 1.88109 -0.44548 0.14927 H(Iso=1) 1.89669 -1.53676 0.11704 C 0.55944 0.1786 0.50425 H(Iso=1) 0.66821 1.26963 0.56269 H(Iso=1) 0.24364 -0.1604 1.50165 C -0.55944 -0.1786 -0.50425 H(Iso=1) -0.66821 -1.26963 -0.56269 H(Iso=1) -0.24364 0.1604 -1.50165 C -1.88109 0.44548 -0.14927 H(Iso=1) -1.89669 1.53676 -0.11704 C -2.99803 -0.22513 0.13529 H(Iso=1) -3.03116 -1.31299 0.11805 H(Iso=1) -3.92335 0.2839 0.3919 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 2.998028 0.225132 -0.135292 2 1 0 3.031158 1.312990 -0.118049 3 1 0 3.923349 -0.283903 -0.391897 4 6 0 1.881093 -0.445482 0.149267 5 1 0 1.896692 -1.536764 0.117044 6 6 0 0.559435 0.178602 0.504254 7 1 0 0.668209 1.269626 0.562688 8 1 0 0.243636 -0.160405 1.501650 9 6 0 -0.559435 -0.178602 -0.504254 10 1 0 -0.668209 -1.269626 -0.562688 11 1 0 -0.243636 0.160405 -1.501650 12 6 0 -1.881093 0.445482 -0.149267 13 1 0 -1.896692 1.536764 -0.117044 14 6 0 -2.998028 -0.225132 0.135292 15 1 0 -3.031158 -1.312990 0.118049 16 1 0 -3.923349 0.283903 0.391897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088499 0.000000 3 H 1.086822 1.849612 0.000000 4 C 1.333507 2.118096 2.118909 0.000000 5 H 2.093058 3.076261 2.436395 1.091869 0.000000 6 C 2.521491 2.789895 3.511825 1.504086 2.209224 7 H 2.646922 2.459433 3.731035 2.140934 3.095739 8 H 3.227211 3.544657 4.140176 2.142772 2.558143 9 C 3.599261 3.907219 4.485428 2.540569 2.874574 10 H 3.982244 4.533534 4.699280 2.772190 2.666856 11 H 3.518453 3.737256 4.335058 2.758097 3.175147 12 C 4.884114 4.988362 5.855119 3.877754 4.274562 13 H 5.067445 4.932929 6.104364 4.274562 4.887857 14 C 6.019023 6.227446 6.941674 4.884114 5.067445 15 H 6.227446 6.610839 7.048705 4.988362 4.932929 16 H 6.941674 7.048705 7.906163 5.855119 6.104364 6 7 8 9 10 6 C 0.000000 7 H 1.097990 0.000000 8 H 1.099752 1.762641 0.000000 9 C 1.548080 2.177807 2.160765 0.000000 10 H 2.177807 3.082254 2.514623 1.097990 0.000000 11 H 2.160765 2.514623 3.059439 1.099752 1.762641 12 C 2.540569 2.772190 2.758097 1.504086 2.140934 13 H 2.874574 2.666856 3.175147 2.209224 3.095739 14 C 3.599261 3.982244 3.518453 2.521491 2.646922 15 H 3.907219 4.533534 3.737256 2.789895 2.459433 16 H 4.485428 4.699280 4.335058 3.511825 3.731035 11 12 13 14 15 11 H 0.000000 12 C 2.142772 0.000000 13 H 2.558143 1.091869 0.000000 14 C 3.227211 1.333507 2.093058 0.000000 15 H 3.544657 2.118096 3.076261 1.088499 0.000000 16 H 4.140176 2.118909 2.436395 1.086822 1.849612 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 2.998028 0.225132 -0.135292 2 1 0 3.031158 1.312990 -0.118049 3 1 0 3.923349 -0.283903 -0.391897 4 6 0 1.881093 -0.445482 0.149267 5 1 0 1.896692 -1.536764 0.117044 6 6 0 0.559435 0.178602 0.504254 7 1 0 0.668209 1.269626 0.562688 8 1 0 0.243636 -0.160405 1.501650 9 6 0 -0.559435 -0.178602 -0.504254 10 1 0 -0.668209 -1.269626 -0.562688 11 1 0 -0.243636 0.160405 -1.501650 12 6 0 -1.881093 0.445482 -0.149267 13 1 0 -1.896692 1.536764 -0.117044 14 6 0 -2.998028 -0.225132 0.135292 15 1 0 -3.031158 -1.312990 0.118049 16 1 0 -3.923349 0.283903 0.391897 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3423929 1.3366908 1.3164285 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4925245364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (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) (AU) (AG) (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) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20575244. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611702760 A.U. after 13 cycles Convg = 0.1955D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 19459471. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 19 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.78D-15 Conv= 1.00D-12. Inverted reduced A of dimension 159 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 -10.18698 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80865 -0.76795 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47487 -0.45812 -0.43916 Alpha occ. eigenvalues -- -0.40098 -0.39954 -0.38021 -0.35063 -0.33824 Alpha occ. eigenvalues -- -0.32903 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15795 0.18783 0.18831 Alpha virt. eigenvalues -- 0.19137 0.20591 0.24366 0.29688 0.31247 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48795 0.51645 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54848 0.58045 0.60568 0.60755 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67849 0.68782 0.70388 Alpha virt. eigenvalues -- 0.74652 0.76294 0.79361 0.83499 0.84899 Alpha virt. eigenvalues -- 0.86694 0.87554 0.90038 0.90127 0.93153 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96568 0.99381 1.10447 Alpha virt. eigenvalues -- 1.17512 1.18925 1.30465 1.30982 1.33685 Alpha virt. eigenvalues -- 1.37831 1.47352 1.48763 1.60913 1.62159 Alpha virt. eigenvalues -- 1.67721 1.71125 1.75441 1.85551 1.90206 Alpha virt. eigenvalues -- 1.91170 1.94120 1.98939 1.99925 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13634 2.20155 2.23366 2.25382 Alpha virt. eigenvalues -- 2.34898 2.35732 2.41822 2.46372 2.51931 Alpha virt. eigenvalues -- 2.59889 2.61741 2.78453 2.78815 2.85137 Alpha virt. eigenvalues -- 2.93625 4.10566 4.12837 4.18608 4.32169 Alpha virt. eigenvalues -- 4.39389 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007030 0.368724 0.365380 0.685004 -0.047498 -0.032353 2 H 0.368724 0.574899 -0.043771 -0.035280 0.006122 -0.012411 3 H 0.365380 -0.043771 0.568437 -0.024701 -0.008204 0.004905 4 C 0.685004 -0.035280 -0.024701 4.770321 0.367106 0.388373 5 H -0.047498 0.006122 -0.008204 0.367106 0.610151 -0.056888 6 C -0.032353 -0.012411 0.004905 0.388373 -0.056888 5.054572 7 H -0.006779 0.007092 0.000054 -0.037938 0.005400 0.367794 8 H 0.000825 0.000154 -0.000207 -0.032382 -0.001961 0.363097 9 C -0.001603 0.000191 -0.000102 -0.041042 -0.002103 0.351929 10 H 0.000082 0.000020 0.000005 -0.002061 0.004039 -0.038452 11 H 0.001655 0.000066 -0.000051 0.000499 -0.000168 -0.044003 12 C -0.000045 -0.000008 0.000002 0.003962 0.000030 -0.041042 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001603 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 -0.000102 7 8 9 10 11 12 1 C -0.006779 0.000825 -0.001603 0.000082 0.001655 -0.000045 2 H 0.007092 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000102 0.000005 -0.000051 0.000002 4 C -0.037938 -0.032382 -0.041042 -0.002061 0.000499 0.003962 5 H 0.005400 -0.001961 -0.002103 0.004039 -0.000168 0.000030 6 C 0.367794 0.363097 0.351929 -0.038452 -0.044003 -0.041042 7 H 0.597727 -0.035506 -0.038452 0.005353 -0.004592 -0.002061 8 H -0.035506 0.596299 -0.044003 -0.004592 0.006301 0.000499 9 C -0.038452 -0.044003 5.054572 0.367794 0.363097 0.388373 10 H 0.005353 -0.004592 0.367794 0.597727 -0.035506 -0.037938 11 H -0.004592 0.006301 0.363097 -0.035506 0.596299 -0.032382 12 C -0.002061 0.000499 0.388373 -0.037938 -0.032382 4.770321 13 H 0.004039 -0.000168 -0.056888 0.005400 -0.001961 0.367106 14 C 0.000082 0.001655 -0.032353 -0.006779 0.000825 0.685004 15 H 0.000020 0.000066 -0.012411 0.007092 0.000154 -0.035280 16 H 0.000005 -0.000051 0.004905 0.000054 -0.000207 -0.024701 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 -0.002103 -0.001603 0.000191 -0.000102 7 H 0.004039 0.000082 0.000020 0.000005 8 H -0.000168 0.001655 0.000066 -0.000051 9 C -0.056888 -0.032353 -0.012411 0.004905 10 H 0.005400 -0.006779 0.007092 0.000054 11 H -0.001961 0.000825 0.000154 -0.000207 12 C 0.367106 0.685004 -0.035280 -0.024701 13 H 0.610151 -0.047498 0.006122 -0.008204 14 C -0.047498 5.007030 0.368724 0.365380 15 H 0.006122 0.368724 0.574899 -0.043771 16 H -0.008204 0.365380 -0.043771 0.568437 Mulliken atomic charges: 1 1 C -0.340422 2 H 0.134203 3 H 0.138254 4 C -0.041839 5 H 0.123968 6 C -0.301902 7 H 0.137764 8 H 0.149974 9 C -0.301902 10 H 0.137764 11 H 0.149974 12 C -0.041839 13 H 0.123968 14 C -0.340422 15 H 0.134203 16 H 0.138254 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067965 2 H 0.000000 3 H 0.000000 4 C 0.082130 5 H 0.000000 6 C -0.014164 7 H 0.000000 8 H 0.000000 9 C -0.014164 10 H 0.000000 11 H 0.000000 12 C 0.082130 13 H 0.000000 14 C -0.067965 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.106860 2 H 0.017941 3 H 0.013859 4 C 0.069933 5 H -0.013623 6 C 0.103727 7 H -0.041199 8 H -0.043778 9 C 0.103727 10 H -0.041199 11 H -0.043778 12 C 0.069933 13 H -0.013623 14 C -0.106860 15 H 0.017941 16 H 0.013859 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075059 2 H 0.000000 3 H 0.000000 4 C 0.056310 5 H 0.000000 6 C 0.018749 7 H 0.000000 8 H 0.000000 9 C 0.018749 10 H 0.000000 11 H 0.000000 12 C 0.056310 13 H 0.000000 14 C -0.075059 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1598 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= -38.3808 YY= -35.7641 ZZ= -40.5727 XY= -0.0871 XZ= -1.1510 YZ= -0.1050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4751 ZZ= -2.3335 XY= -0.0871 XZ= -1.1510 YZ= -0.1050 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= -1038.2312 YYYY= -100.1723 ZZZZ= -84.2103 XXXY= -8.2087 XXXZ= -27.9053 YYYX= -0.5167 YYYZ= -0.9506 ZZZX= 0.2452 ZZZY= -2.0343 XXYY= -187.2549 XXZZ= -215.7615 YYZZ= -33.3406 XXYZ= 1.7250 YYXZ= -0.3379 ZZXY= -0.8844 N-N= 2.114925245364D+02 E-N=-9.649519735425D+02 KE= 2.322235223283D+02 Symmetry AG KE= 1.176808661384D+02 Symmetry AU KE= 1.145426561899D+02 Exact polarizability: 93.115 8.569 58.950 -9.526 -1.169 37.814 Approx polarizability: 117.145 19.622 87.968 -15.918 -4.374 53.976 Full mass-weighted force constant matrix: Low frequencies --- -19.3913 -12.0891 -2.2530 0.0002 0.0005 0.0006 Low frequencies --- 72.5751 80.0904 120.0861 Diagonal vibrational polarizability: 1.5929795 0.9656657 3.7821711 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 -- 72.5751 80.0904 120.0826 Red. masses -- 2.7106 2.6647 2.4647 Frc consts -- 0.0084 0.0101 0.0209 IR Inten -- 0.0185 0.1191 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.22 -0.04 0.18 -0.01 -0.13 0.02 -0.10 2 1 0.10 0.00 0.45 -0.19 0.18 0.11 -0.23 0.02 -0.27 3 1 0.07 0.02 0.26 0.02 0.33 -0.10 -0.11 0.07 -0.12 4 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 -0.03 -0.04 0.13 5 1 -0.07 0.01 -0.32 0.19 0.01 -0.17 0.06 -0.04 0.28 6 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.05 -0.06 -0.09 0.10 7 1 -0.04 -0.01 -0.10 -0.11 -0.18 0.15 -0.06 -0.10 0.29 8 1 -0.05 -0.03 -0.14 0.05 -0.30 0.03 -0.19 -0.25 0.00 9 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.05 0.06 0.09 -0.10 10 1 -0.04 -0.01 -0.10 -0.11 -0.18 0.15 0.06 0.10 -0.29 11 1 -0.05 -0.03 -0.14 0.05 -0.30 0.03 0.19 0.25 0.00 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 6 0.05 0.01 0.22 -0.04 0.18 -0.01 0.13 -0.02 0.10 15 1 0.10 0.00 0.45 -0.19 0.18 0.11 0.23 -0.02 0.27 16 1 0.07 0.02 0.26 0.02 0.33 -0.10 0.11 -0.07 0.12 4 5 6 AU AG AG Frequencies -- 220.1535 349.3233 394.9885 Red. masses -- 1.7611 2.4896 1.9721 Frc consts -- 0.0503 0.1790 0.1813 IR Inten -- 0.1584 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 0.16 0.01 -0.02 0.08 -0.05 -0.04 2 1 -0.17 0.05 -0.27 0.11 0.01 -0.28 0.38 -0.06 0.01 3 1 0.08 0.10 0.27 0.21 -0.01 0.18 -0.08 -0.29 -0.15 4 6 0.04 -0.02 0.10 0.17 -0.01 0.04 -0.03 0.15 0.02 5 1 0.17 -0.03 0.41 0.29 -0.01 0.29 -0.12 0.15 -0.09 6 6 -0.02 -0.04 -0.13 0.07 -0.08 -0.01 -0.06 0.03 0.08 7 1 -0.03 -0.03 -0.21 0.05 -0.09 0.16 -0.23 0.04 0.24 8 1 -0.10 0.05 -0.13 0.11 -0.22 -0.04 -0.09 -0.17 0.00 9 6 -0.02 -0.04 -0.13 -0.07 0.08 0.01 0.06 -0.03 -0.08 10 1 -0.03 -0.03 -0.21 -0.05 0.09 -0.16 0.23 -0.04 -0.24 11 1 -0.10 0.05 -0.13 -0.11 0.22 0.04 0.09 0.17 0.00 12 6 0.04 -0.02 0.10 -0.17 0.01 -0.04 0.03 -0.15 -0.02 13 1 0.17 -0.03 0.41 -0.29 0.01 -0.29 0.12 -0.15 0.09 14 6 -0.01 0.04 0.03 -0.16 -0.01 0.02 -0.08 0.05 0.04 15 1 -0.17 0.05 -0.27 -0.11 -0.01 0.28 -0.38 0.06 -0.01 16 1 0.08 0.10 0.27 -0.21 0.01 -0.18 0.08 0.29 0.15 7 8 9 AU AG AU Frequencies -- 462.5179 627.1875 671.1040 Red. masses -- 1.9540 1.5442 1.4725 Frc consts -- 0.2463 0.3579 0.3907 IR Inten -- 2.9081 0.0000 20.1316 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 -0.33 0.03 0.18 -0.06 -0.01 -0.31 -0.14 0.00 -0.28 3 1 0.00 0.26 -0.10 0.05 -0.09 0.49 0.13 0.02 0.47 4 6 0.00 -0.13 -0.01 -0.08 0.04 -0.11 -0.04 -0.01 -0.12 5 1 -0.04 -0.13 -0.10 -0.03 0.03 0.23 0.01 -0.02 0.21 6 6 0.10 0.06 0.00 -0.03 -0.01 -0.04 0.03 0.03 0.05 7 1 0.30 0.05 -0.18 -0.11 -0.01 0.11 0.06 0.02 0.20 8 1 0.06 0.27 0.05 0.09 -0.18 -0.06 0.18 -0.13 0.04 9 6 0.10 0.06 0.00 0.03 0.01 0.04 0.03 0.03 0.05 10 1 0.30 0.05 -0.18 0.11 0.01 -0.11 0.06 0.02 0.20 11 1 0.06 0.27 0.05 -0.09 0.18 0.06 0.18 -0.13 0.04 12 6 0.00 -0.13 -0.01 0.08 -0.04 0.11 -0.04 -0.01 -0.12 13 1 -0.04 -0.13 -0.10 0.03 -0.03 -0.23 0.01 -0.02 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 0.03 0.18 0.06 0.01 0.31 -0.14 0.00 -0.28 16 1 0.00 0.26 -0.10 -0.05 0.09 -0.49 0.13 0.02 0.47 10 11 12 AU AU AG Frequencies -- 790.3465 939.9135 941.2461 Red. masses -- 1.2082 2.1005 1.3366 Frc consts -- 0.4447 1.0933 0.6977 IR Inten -- 4.0306 5.0015 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 0.00 0.01 0.01 0.11 2 1 0.10 0.01 -0.05 0.32 0.01 0.08 -0.02 0.02 -0.46 3 1 0.00 -0.06 0.10 -0.29 -0.37 0.20 -0.20 -0.09 -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 -0.01 0.06 0.01 0.00 6 6 -0.04 -0.05 0.05 0.14 -0.06 -0.05 0.01 -0.03 -0.02 7 1 -0.04 -0.02 -0.46 0.18 -0.07 -0.05 0.05 -0.03 -0.04 8 1 0.16 0.39 0.26 0.17 -0.08 -0.04 0.02 0.00 -0.01 9 6 -0.04 -0.05 0.05 0.14 -0.06 -0.05 -0.01 0.03 0.02 10 1 -0.04 -0.02 -0.46 0.18 -0.07 -0.05 -0.05 0.03 0.04 11 1 0.16 0.39 0.26 0.17 -0.08 -0.04 -0.02 0.00 0.01 12 6 -0.01 0.01 -0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 13 1 0.09 0.01 0.00 0.04 0.07 -0.01 -0.06 -0.01 0.00 14 6 0.02 0.01 0.00 -0.11 0.03 0.00 -0.01 -0.01 -0.11 15 1 0.10 0.01 -0.05 0.32 0.01 0.08 0.02 -0.02 0.46 16 1 0.00 -0.06 0.10 -0.29 -0.37 0.20 0.20 0.09 0.46 13 14 15 AU AG AG Frequencies -- 942.6362 944.3137 1004.0842 Red. masses -- 1.3655 1.4197 1.8653 Frc consts -- 0.7149 0.7459 1.1080 IR Inten -- 69.0041 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.12 0.06 -0.05 0.02 0.06 0.01 0.00 2 1 0.07 -0.01 0.47 -0.39 -0.03 -0.07 -0.01 0.02 -0.23 3 1 0.19 0.06 0.46 0.21 0.32 -0.16 0.14 0.06 0.15 4 6 0.02 -0.01 0.03 0.02 -0.02 -0.03 0.02 -0.04 -0.06 5 1 -0.01 -0.01 -0.02 -0.23 -0.03 0.07 0.15 -0.04 -0.20 6 6 -0.03 0.01 0.01 0.00 0.10 0.05 -0.15 -0.03 0.08 7 1 -0.04 0.01 0.02 -0.19 0.10 0.19 -0.03 -0.02 -0.22 8 1 -0.05 0.01 0.00 0.03 -0.10 -0.01 -0.38 0.30 0.11 9 6 -0.03 0.01 0.01 0.00 -0.10 -0.05 0.15 0.03 -0.08 10 1 -0.04 0.01 0.02 0.19 -0.10 -0.19 0.03 0.02 0.22 11 1 -0.05 0.01 0.00 -0.03 0.10 0.01 0.38 -0.30 -0.11 12 6 0.02 -0.01 0.03 -0.02 0.02 0.03 -0.02 0.04 0.06 13 1 -0.01 -0.01 -0.02 0.23 0.03 -0.07 -0.15 0.04 0.20 14 6 -0.01 0.00 -0.12 -0.06 0.05 -0.02 -0.06 -0.01 0.00 15 1 0.07 -0.01 0.47 0.39 0.03 0.07 0.01 -0.02 0.23 16 1 0.19 0.06 0.46 -0.21 -0.32 0.16 -0.14 -0.06 -0.15 16 17 18 AG AU AG Frequencies -- 1035.2028 1039.7025 1045.8340 Red. masses -- 2.6979 1.0787 1.2449 Frc consts -- 1.7035 0.6870 0.8023 IR Inten -- 0.0000 19.9831 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 0.00 0.01 0.00 0.01 0.00 0.01 2 1 0.04 0.02 -0.25 -0.01 0.02 -0.34 0.10 0.00 0.29 3 1 -0.04 -0.11 0.24 0.03 -0.05 0.24 -0.05 0.00 -0.19 4 6 -0.02 0.01 -0.03 0.02 -0.02 0.05 -0.02 -0.01 -0.09 5 1 -0.01 0.01 -0.16 -0.05 0.00 -0.54 0.19 -0.02 0.55 6 6 0.15 0.05 0.22 -0.01 0.00 0.01 -0.01 0.00 0.06 7 1 0.36 0.04 0.10 0.08 -0.01 0.03 0.03 0.00 -0.06 8 1 0.15 0.18 0.26 -0.11 0.05 -0.01 -0.04 0.07 0.07 9 6 -0.15 -0.05 -0.22 -0.01 0.00 0.01 0.01 0.00 -0.06 10 1 -0.36 -0.04 -0.10 0.08 -0.01 0.03 -0.03 0.00 0.06 11 1 -0.15 -0.18 -0.26 -0.11 0.05 -0.01 0.04 -0.07 -0.07 12 6 0.02 -0.01 0.03 0.02 -0.02 0.05 0.02 0.01 0.09 13 1 0.01 -0.01 0.16 -0.05 0.00 -0.54 -0.19 0.02 -0.55 14 6 0.03 -0.02 -0.02 0.00 0.01 0.00 -0.01 0.00 -0.01 15 1 -0.04 -0.02 0.25 -0.01 0.02 -0.34 -0.10 0.00 -0.29 16 1 0.04 0.11 -0.24 0.03 -0.05 0.24 0.05 0.00 0.19 19 20 21 AU AG AU Frequencies -- 1071.0309 1205.2991 1254.3915 Red. masses -- 1.3360 2.0853 1.4019 Frc consts -- 0.9029 1.7849 1.2997 IR Inten -- 9.6676 0.0000 0.5814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 0.05 -0.06 -0.01 -0.04 0.03 0.01 2 1 0.29 0.04 0.01 -0.27 -0.04 0.07 0.14 0.02 -0.02 3 1 -0.13 -0.17 -0.01 0.18 0.21 -0.04 -0.13 -0.14 -0.01 4 6 0.02 -0.07 -0.04 -0.06 0.13 0.02 0.06 -0.08 0.02 5 1 0.40 -0.07 0.09 -0.29 0.12 0.07 0.07 -0.08 -0.06 6 6 -0.06 0.03 0.02 0.02 -0.15 0.01 -0.03 0.07 -0.02 7 1 0.27 0.00 0.12 0.24 -0.15 -0.27 -0.42 0.10 0.04 8 1 -0.30 0.06 -0.04 0.07 0.14 0.12 0.46 -0.11 0.07 9 6 -0.06 0.03 0.02 -0.02 0.15 -0.01 -0.03 0.07 -0.02 10 1 0.27 0.00 0.12 -0.24 0.15 0.27 -0.42 0.10 0.04 11 1 -0.30 0.06 -0.04 -0.07 -0.14 -0.12 0.46 -0.11 0.07 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.02 0.06 -0.08 0.02 13 1 0.40 -0.07 0.09 0.29 -0.12 -0.07 0.07 -0.08 -0.06 14 6 -0.01 0.05 0.01 -0.05 0.06 0.01 -0.04 0.03 0.01 15 1 0.29 0.04 0.01 0.27 0.04 -0.07 0.14 0.02 -0.02 16 1 -0.13 -0.17 -0.01 -0.18 -0.21 0.04 -0.13 -0.14 -0.01 22 23 24 AU AG AG Frequencies -- 1292.8265 1327.7549 1343.2048 Red. masses -- 1.2678 1.1002 1.2484 Frc consts -- 1.2485 1.1427 1.3270 IR Inten -- 6.4600 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.03 -0.03 0.00 0.01 0.07 0.00 2 1 -0.07 -0.02 0.04 -0.14 -0.03 0.04 0.25 0.06 -0.07 3 1 0.05 0.08 -0.06 -0.04 -0.06 0.00 -0.03 -0.02 0.01 4 6 -0.02 0.03 0.04 0.02 0.01 0.01 0.02 -0.06 0.00 5 1 0.18 0.03 -0.07 0.27 0.02 -0.10 -0.53 -0.08 0.13 6 6 -0.08 0.00 -0.04 -0.03 -0.02 0.03 -0.01 -0.04 0.02 7 1 0.45 -0.06 0.13 -0.35 0.02 -0.15 -0.23 -0.01 -0.14 8 1 0.44 -0.04 0.11 0.45 0.02 0.20 0.18 0.03 0.11 9 6 -0.08 0.00 -0.04 0.03 0.02 -0.03 0.01 0.04 -0.02 10 1 0.45 -0.06 0.13 0.35 -0.02 0.15 0.23 0.01 0.14 11 1 0.44 -0.04 0.11 -0.45 -0.02 -0.20 -0.18 -0.03 -0.11 12 6 -0.02 0.03 0.04 -0.02 -0.01 -0.01 -0.02 0.06 0.00 13 1 0.18 0.03 -0.07 -0.27 -0.02 0.10 0.53 0.08 -0.13 14 6 0.01 -0.03 -0.01 0.03 0.03 0.00 -0.01 -0.07 0.00 15 1 -0.07 -0.02 0.04 0.14 0.03 -0.04 -0.25 -0.06 0.07 16 1 0.05 0.08 -0.06 0.04 0.06 0.00 0.03 0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1347.3587 1388.0150 1478.5461 Red. masses -- 1.2301 1.3863 1.1729 Frc consts -- 1.3157 1.5736 1.5106 IR Inten -- 1.3611 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 0.00 -0.01 -0.02 0.00 2 1 -0.30 -0.07 0.07 0.14 0.01 -0.01 0.39 -0.02 -0.11 3 1 -0.03 -0.06 0.02 0.07 0.11 -0.04 0.22 0.41 -0.05 4 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 5 1 0.55 0.07 -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 -0.21 0.05 -0.02 0.46 -0.04 0.21 -0.09 0.02 -0.18 8 1 -0.07 0.01 -0.03 0.41 -0.01 0.14 0.01 -0.16 -0.06 9 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 10 1 -0.21 0.05 -0.02 -0.46 0.04 -0.21 0.09 -0.02 0.18 11 1 -0.07 0.01 -0.03 -0.41 0.01 -0.14 -0.01 0.16 0.06 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 6 -0.03 -0.07 0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 15 1 -0.30 -0.07 0.07 -0.14 -0.01 0.01 -0.39 0.02 0.11 16 1 -0.03 -0.06 0.02 -0.07 -0.11 0.04 -0.22 -0.41 0.05 28 29 30 AU AG AU Frequencies -- 1481.0513 1513.9575 1528.6740 Red. masses -- 1.1734 1.0987 1.0972 Frc consts -- 1.5165 1.4837 1.5106 IR Inten -- 1.5223 0.0000 5.6551 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 1 -0.41 0.02 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 3 1 -0.23 -0.43 0.05 0.06 0.12 -0.02 0.04 0.08 -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 0.09 -0.02 0.10 -0.20 -0.03 0.44 -0.16 -0.03 0.46 8 1 -0.01 0.11 0.04 -0.02 0.46 0.13 0.00 0.47 0.13 9 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 10 1 0.09 -0.02 0.10 0.20 0.03 -0.44 -0.16 -0.03 0.46 11 1 -0.01 0.11 0.04 0.02 -0.46 -0.13 0.00 0.47 0.13 12 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 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 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 -0.41 0.02 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 16 1 -0.23 -0.43 0.05 -0.06 -0.12 0.02 0.04 0.08 -0.01 31 32 33 AG AU AG Frequencies -- 1732.0830 1735.3647 3032.5844 Red. masses -- 4.3776 4.4255 1.0533 Frc consts -- 7.7378 7.8522 5.7073 IR Inten -- 0.0000 18.1980 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 -0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 2 1 -0.31 0.17 0.09 0.31 -0.17 -0.09 0.00 -0.01 0.00 3 1 0.02 -0.33 -0.02 -0.02 0.32 0.02 0.00 0.00 0.00 4 6 -0.26 -0.10 0.07 0.26 0.10 -0.07 0.00 0.00 0.00 5 1 0.25 -0.13 -0.07 -0.26 0.12 0.07 0.00 0.02 0.00 6 6 0.04 0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.05 7 1 -0.11 0.01 0.02 0.14 -0.02 -0.02 0.04 0.31 0.00 8 1 0.10 -0.03 0.00 -0.07 0.03 0.01 -0.18 -0.21 0.57 9 6 -0.04 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.01 0.05 10 1 0.11 -0.01 -0.02 0.14 -0.02 -0.02 -0.04 -0.31 0.00 11 1 -0.10 0.03 0.00 -0.07 0.03 0.01 0.18 0.21 -0.57 12 6 0.26 0.10 -0.07 0.26 0.10 -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 6 -0.22 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 15 1 0.31 -0.17 -0.09 0.31 -0.17 -0.09 0.00 0.01 0.00 16 1 -0.02 0.33 0.02 -0.02 0.32 0.02 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3042.2777 3070.8972 3090.9464 Red. masses -- 1.0527 1.0888 1.0932 Frc consts -- 5.7406 6.0496 6.1535 IR Inten -- 54.0925 0.0000 36.2190 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 6 6 0.01 -0.01 -0.05 0.01 0.06 -0.02 -0.01 -0.06 0.03 7 1 0.04 0.37 0.01 -0.06 -0.63 -0.03 0.06 0.59 0.03 8 1 -0.17 -0.19 0.54 -0.09 -0.09 0.28 0.10 0.11 -0.33 9 6 0.01 -0.01 -0.05 -0.01 -0.06 0.02 -0.01 -0.06 0.03 10 1 0.04 0.37 0.01 0.06 0.63 0.03 0.06 0.59 0.03 11 1 -0.17 -0.19 0.54 0.09 0.09 -0.28 0.10 0.11 -0.33 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 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 -- 3147.2101 3148.2677 3167.1661 Red. masses -- 1.0747 1.0747 1.0570 Frc consts -- 6.2716 6.2757 6.2472 IR Inten -- 0.0000 56.2065 15.0560 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 0.03 0.03 -0.01 2 1 0.00 0.09 0.00 0.00 0.08 0.00 -0.01 -0.55 -0.01 3 1 0.14 -0.08 -0.04 0.14 -0.08 -0.04 -0.34 0.20 0.10 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 0.02 -0.01 0.67 0.02 0.00 0.16 0.00 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 0.01 0.00 0.00 0.00 8 1 0.01 0.01 -0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 9 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 0.01 0.00 0.00 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 -0.02 -0.01 0.67 0.02 0.00 0.16 0.00 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 15 1 0.00 -0.09 0.00 0.00 0.08 0.00 -0.01 -0.55 -0.01 16 1 -0.14 0.08 0.04 0.14 -0.08 -0.04 -0.34 0.20 0.10 40 41 42 AG AG AU Frequencies -- 3167.4219 3245.3763 3245.4029 Red. masses -- 1.0573 1.1060 1.1060 Frc consts -- 6.2498 6.8635 6.8638 IR Inten -- 0.0000 0.0000 45.8164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 2 1 0.01 0.55 0.01 0.02 0.42 0.01 -0.02 -0.42 -0.01 3 1 0.34 -0.20 -0.09 -0.47 0.26 0.13 0.47 -0.26 -0.13 4 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.16 0.00 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 0.16 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.03 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 -0.01 -0.55 -0.01 -0.02 -0.42 -0.01 -0.02 -0.42 -0.01 16 1 -0.34 0.20 0.09 0.47 -0.26 -0.13 0.47 -0.26 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00000 Atom 3 has atomic number 1 and mass 1.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00000 Atom 8 has atomic number 1 and mass 1.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00000 Atom 11 has atomic number 1 and mass 1.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00000 Atom 16 has atomic number 1 and mass 1.00000 Molecular mass: 82.00000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 110.433111350.156091370.93755 X 0.99999 -0.00033 -0.00541 Y 0.00002 0.99834 -0.05755 Z 0.00542 0.05755 0.99833 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78431 0.06415 0.06318 Rotational constants (GHZ): 16.34239 1.33669 1.31643 Zero-point vibrational energy 375259.0 (Joules/Mol) 89.68906 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.42 115.23 172.77 316.75 502.60 (Kelvin) 568.30 665.46 902.38 965.57 1137.13 1352.32 1354.24 1356.24 1358.66 1444.65 1489.42 1495.90 1504.72 1540.97 1734.15 1804.79 1860.09 1910.34 1932.57 1938.55 1997.04 2127.30 2130.90 2178.24 2199.42 2492.08 2496.80 4363.21 4377.15 4418.33 4447.18 4528.13 4529.65 4556.84 4557.21 4669.37 4669.41 Zero-point correction= 0.142929 (Hartree/Particle) Thermal correction to Energy= 0.150275 Thermal correction to Enthalpy= 0.151219 Thermal correction to Gibbs Free Energy= 0.111327 Sum of electronic and zero-point Energies= -234.468774 Sum of electronic and thermal Energies= -234.461428 Sum of electronic and thermal Enthalpies= -234.460483 Sum of electronic and thermal Free Energies= -234.500376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.299 25.407 83.961 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.127 Rotational 0.889 2.981 26.816 Vibrational 92.522 19.446 18.019 Vibration 1 0.599 1.967 4.082 Vibration 2 0.600 1.963 3.889 Vibration 3 0.609 1.933 3.099 Vibration 4 0.647 1.810 1.958 Vibration 5 0.727 1.577 1.169 Vibration 6 0.762 1.481 0.981 Vibration 7 0.820 1.333 0.759 Q Log10(Q) Ln(Q) Total Bot 0.621467D-51 -51.206582 -117.907512 Total V=0 0.343464D+15 14.535881 33.470102 Vib (Bot) 0.131567D-63 -63.880855 -147.091103 Vib (Bot) 1 0.284078D+01 0.453437 1.044077 Vib (Bot) 2 0.257135D+01 0.410162 0.944432 Vib (Bot) 3 0.170177D+01 0.230902 0.531672 Vib (Bot) 4 0.898423D+00 -0.046519 -0.107114 Vib (Bot) 5 0.528395D+00 -0.277042 -0.637912 Vib (Bot) 6 0.452894D+00 -0.344004 -0.792098 Vib (Bot) 7 0.366977D+00 -0.435361 -1.002456 Vib (V=0) 0.727123D+02 1.861608 4.286510 Vib (V=0) 1 0.338444D+01 0.529487 1.219189 Vib (V=0) 2 0.311951D+01 0.494087 1.137677 Vib (V=0) 3 0.227371D+01 0.356735 0.821412 Vib (V=0) 4 0.152818D+01 0.184176 0.424081 Vib (V=0) 5 0.122746D+01 0.089008 0.204949 Vib (V=0) 6 0.117462D+01 0.069898 0.160945 Vib (V=0) 7 0.112022D+01 0.049303 0.113525 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.291861D+08 7.465176 17.189203 Rotational 0.161844D+06 5.209097 11.994389 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023444 0.000003499 0.000002661 2 1 0.000010204 0.000011459 0.000002016 3 1 0.000023434 0.000004676 0.000002226 4 6 0.000066860 -0.000034377 -0.000041565 5 1 -0.000027176 -0.000002990 0.000019017 6 6 -0.000056199 0.000068202 0.000104184 7 1 0.000005157 -0.000013039 -0.000022040 8 1 -0.000001824 -0.000005203 -0.000018341 9 6 0.000056199 -0.000068202 -0.000104184 10 1 -0.000005157 0.000013039 0.000022040 11 1 0.000001824 0.000005203 0.000018341 12 6 -0.000066860 0.000034377 0.000041565 13 1 0.000027176 0.000002990 -0.000019017 14 6 0.000023444 -0.000003499 -0.000002661 15 1 -0.000010204 -0.000011459 -0.000002016 16 1 -0.000023434 -0.000004676 -0.000002226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104184 RMS 0.000035111 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000023( 1) 0.000003( 17) 0.000003( 33) 2 H 0.000010( 2) 0.000011( 18) 0.000002( 34) 3 H 0.000023( 3) 0.000005( 19) 0.000002( 35) 4 C 0.000067( 4) -0.000034( 20) -0.000042( 36) 5 H -0.000027( 5) -0.000003( 21) 0.000019( 37) 6 C -0.000056( 6) 0.000068( 22) 0.000104( 38) 7 H 0.000005( 7) -0.000013( 23) -0.000022( 39) 8 H -0.000002( 8) -0.000005( 24) -0.000018( 40) 9 C 0.000056( 9) -0.000068( 25) -0.000104( 41) 10 H -0.000005( 10) 0.000013( 26) 0.000022( 42) 11 H 0.000002( 11) 0.000005( 27) 0.000018( 43) 12 C -0.000067( 12) 0.000034( 28) 0.000042( 44) 13 H 0.000027( 13) 0.000003( 29) -0.000019( 45) 14 C 0.000023( 14) -0.000003( 30) -0.000003( 46) 15 H -0.000010( 15) -0.000011( 31) -0.000002( 47) 16 H -0.000023( 16) -0.000005( 32) -0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000104184 RMS 0.000035111 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. Eigenvalues --- 0.00051 0.00067 0.00132 0.00351 0.01123 Eigenvalues --- 0.01252 0.01447 0.02851 0.02996 0.03445 Eigenvalues --- 0.04585 0.04838 0.06021 0.06190 0.06674 Eigenvalues --- 0.07622 0.08234 0.08784 0.08858 0.11707 Eigenvalues --- 0.13024 0.14215 0.15230 0.17126 0.17253 Eigenvalues --- 0.20251 0.21386 0.24103 0.30961 0.43233 Eigenvalues --- 0.50995 0.58329 0.58578 0.69760 0.74481 Eigenvalues --- 0.81602 0.82361 0.84103 0.95210 0.96782 Eigenvalues --- 1.48131 1.48151 Angle between quadratic step and forces= 59.66 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000001 0.000005 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66545 -0.00002 0.00000 0.00000 0.00000 5.66545 Y1 0.42544 0.00000 0.00000 -0.00001 -0.00002 0.42541 Z1 -0.25566 0.00000 0.00000 -0.00008 -0.00011 -0.25577 X2 5.72806 0.00001 0.00000 0.00001 0.00002 5.72808 Y2 2.48119 0.00001 0.00000 0.00001 0.00001 2.48120 Z2 -0.22308 0.00000 0.00000 0.00020 0.00017 -0.22291 X3 7.41406 0.00002 0.00000 0.00021 0.00021 7.41426 Y3 -0.53650 0.00000 0.00000 0.00028 0.00027 -0.53623 Z3 -0.74058 0.00000 0.00000 -0.00011 -0.00015 -0.74073 X4 3.55475 0.00007 0.00000 0.00003 0.00003 3.55478 Y4 -0.84184 -0.00003 0.00000 -0.00008 -0.00009 -0.84193 Z4 0.28207 -0.00004 0.00000 -0.00010 -0.00011 0.28196 X5 3.58423 -0.00003 0.00000 -0.00049 -0.00049 3.58373 Y5 -2.90406 0.00000 0.00000 -0.00010 -0.00010 -2.90417 Z5 0.22118 0.00002 0.00000 0.00014 0.00012 0.22130 X6 1.05718 -0.00006 0.00000 -0.00009 -0.00009 1.05709 Y6 0.33751 0.00007 0.00000 0.00012 0.00012 0.33763 Z6 0.95290 0.00010 0.00000 0.00018 0.00017 0.95307 X7 1.26273 0.00001 0.00000 0.00000 0.00001 1.26275 Y7 2.39925 -0.00001 0.00000 0.00007 0.00007 2.39931 Z7 1.06333 -0.00002 0.00000 -0.00020 -0.00021 1.06312 X8 0.46041 0.00000 0.00000 -0.00018 -0.00017 0.46024 Y8 -0.30312 -0.00001 0.00000 -0.00006 -0.00006 -0.30318 Z8 2.83771 -0.00002 0.00000 0.00001 0.00001 2.83771 X9 -1.05718 0.00006 0.00000 0.00009 0.00009 -1.05709 Y9 -0.33751 -0.00007 0.00000 -0.00012 -0.00012 -0.33763 Z9 -0.95290 -0.00010 0.00000 -0.00018 -0.00017 -0.95307 X10 -1.26273 -0.00001 0.00000 0.00000 -0.00001 -1.26275 Y10 -2.39925 0.00001 0.00000 -0.00007 -0.00007 -2.39931 Z10 -1.06333 0.00002 0.00000 0.00020 0.00021 -1.06312 X11 -0.46041 0.00000 0.00000 0.00018 0.00017 -0.46024 Y11 0.30312 0.00001 0.00000 0.00006 0.00006 0.30318 Z11 -2.83771 0.00002 0.00000 -0.00001 -0.00001 -2.83771 X12 -3.55475 -0.00007 0.00000 -0.00003 -0.00003 -3.55478 Y12 0.84184 0.00003 0.00000 0.00008 0.00009 0.84193 Z12 -0.28207 0.00004 0.00000 0.00010 0.00011 -0.28196 X13 -3.58423 0.00003 0.00000 0.00049 0.00049 -3.58373 Y13 2.90406 0.00000 0.00000 0.00010 0.00010 2.90417 Z13 -0.22118 -0.00002 0.00000 -0.00014 -0.00012 -0.22130 X14 -5.66545 0.00002 0.00000 0.00000 0.00000 -5.66545 Y14 -0.42544 0.00000 0.00000 0.00001 0.00002 -0.42541 Z14 0.25566 0.00000 0.00000 0.00008 0.00011 0.25577 X15 -5.72806 -0.00001 0.00000 -0.00001 -0.00002 -5.72808 Y15 -2.48119 -0.00001 0.00000 -0.00001 -0.00001 -2.48120 Z15 0.22308 0.00000 0.00000 -0.00020 -0.00017 0.22291 X16 -7.41406 -0.00002 0.00000 -0.00021 -0.00021 -7.41426 Y16 0.53650 0.00000 0.00000 -0.00028 -0.00027 0.53623 Z16 0.74058 0.00000 0.00000 0.00011 0.00015 0.74073 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000494 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-6.669004D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|04-Nov-2010|0||# freq=r eadisotopes rb3lyp/6-31g(d) geom=connectivity||Title Card Required||0, 1|C,2.99802787,0.22513199,-0.13529167|H,3.03115815,1.31298974,-0.11804 885|H,3.92334911,-0.28390295,-0.39189655|C,1.88109271,-0.44548221,0.14 92672|H,1.89669226,-1.53676432,0.11704356|C,0.55943504,0.17860179,0.50 4254|H,0.6682094,1.26962641,0.56268812|H,0.24363603,-0.16040494,1.5016 5025|C,-0.55943504,-0.17860179,-0.504254|H,-0.6682094,-1.26962641,-0.5 6268812|H,-0.24363603,0.16040494,-1.50165025|C,-1.88109271,0.44548221, -0.1492672|H,-1.89669226,1.53676432,-0.11704356|C,-2.99802787,-0.22513 199,0.13529167|H,-3.03115815,-1.31298974,0.11804885|H,-3.92334911,0.28 390295,0.39189655||Version=IA32W-G03RevE.01|State=1-AG|HF=-234.6117028 |RMSD=1.955e-009|RMSF=3.511e-005|ZeroPoint=0.1429286|Thermal=0.1502752 |Dipole=0.,0.,0.|DipoleDeriv=-0.142774,-0.0569224,-0.0687394,-0.019358 6,0.102899,0.0330363,-0.0470166,0.0220298,-0.2807053,0.0476573,0.03296 08,0.0235858,-0.0144986,-0.1141045,-0.0037444,0.018039,-0.0137452,0.12 02716,-0.092602,0.0461604,0.0546856,0.0671978,0.0075699,-0.022714,0.07 89928,-0.014087,0.1266104,0.2089499,0.0207116,-0.0980258,-0.1474396,0. 1398054,0.0019284,-0.1993992,0.0040141,-0.1389567,0.0040787,-0.0122167 ,0.0238428,0.0237803,-0.1413909,-0.0072796,0.0440771,-0.0123477,0.0964 431,0.0175044,0.0076085,0.0149951,0.0659878,0.1220072,-0.018058,0.0737 135,-0.0238723,0.1716681,-0.0008388,-0.0196134,-0.0150795,0.0039325,-0 .1536136,-0.0376814,-0.0119763,-0.0009361,0.0308557,-0.0419755,-0.0186 887,0.0647353,0.0203985,0.0368274,0.0545126,0.0435697,0.0389444,-0.126 1868,0.0175044,0.0076085,0.0149951,0.0659878,0.1220072,-0.018058,0.073 7134,-0.0238724,0.1716681,-0.0008389,-0.0196135,-0.0150794,0.0039325,- 0.1536136,-0.0376814,-0.0119763,-0.0009361,0.0308557,-0.0419754,-0.018 6887,0.0647353,0.0203985,0.0368274,0.0545126,0.0435697,0.0389444,-0.12 61868,0.2089501,0.0207116,-0.0980258,-0.1474395,0.1398054,0.0019284,-0 .1993991,0.0040141,-0.1389567,0.0040786,-0.0122167,0.0238428,0.0237802 ,-0.1413909,-0.0072796,0.044077,-0.0123477,0.0964431,-0.142774,-0.0569 225,-0.0687394,-0.0193585,0.1028991,0.0330363,-0.0470166,0.0220297,-0. 2807053,0.0476572,0.0329608,0.0235858,-0.0144987,-0.1141045,-0.0037444 ,0.0180391,-0.0137452,0.1202716,-0.092602,0.0461603,0.0546856,0.067197 8,0.0075699,-0.022714,0.0789928,-0.014087,0.1266104|Polar=93.1145466,8 .5685135,58.9496262,-9.5259258,-1.1691369,37.8135817|PG=CI [X(C6H10)]| NImag=0||0.76993491,0.09408490,0.69600701,-0.17485404,-0.01173357,0.14 997553,-0.05755398,-0.00204671,0.00605755,0.05271816,-0.00554669,-0.33 510700,-0.00557174,0.00881406,0.35775650,0.00577796,-0.00673589,-0.036 33348,-0.00761890,0.00561406,0.02564709,-0.25763846,0.11359541,0.06202 548,0.00352985,-0.00208651,-0.00052186,0.27426377,0.11769208,-0.125103 35,-0.03320607,0.02462488,-0.00993352,-0.00675444,-0.12320106,0.123072 74,0.06195045,-0.03217841,-0.05053895,0.00013247,0.00024446,0.00173627 ,-0.06927081,0.03486488,0.04246004,-0.42677297,-0.19343542,0.09632453, 0.00314954,0.00071741,0.00072294,-0.01955815,-0.01694574,0.00586514,0. 72088200,-0.19559755,-0.23313024,0.04810612,-0.02828872,-0.01506938,0. 00690607,0.01540646,0.01105174,-0.00370941,0.14145646,0.68396850,0.095 96949,0.04754251,-0.07170614,-0.00006670,-0.00078410,0.00518353,0.0061 2377,0.00460242,0.00106165,-0.14495523,-0.02449830,0.18964777,0.002762 66,-0.02987684,0.00007695,-0.00299686,-0.00273797,0.00398387,0.0005334 4,0.00018500,-0.00221908,-0.05670854,0.00762456,0.00437112,0.05783439, 0.00160397,-0.01505155,-0.00087828,-0.00257504,0.00004887,0.00040076,- 0.00018795,0.00138237,0.00023891,0.00392207,-0.32340411,-0.00770250,-0 .00415353,0.34738013,0.00096978,0.00771088,0.00556769,0.00404850,0.000 41646,0.01113964,-0.00222769,0.00014442,-0.00714913,0.00419288,-0.0088 6864,-0.04213299,-0.00863089,0.00903653,0.02866602,-0.02967845,0.00944 777,0.01053604,0.00128287,0.00188518,-0.00240889,0.00003070,-0.0015353 0,0.00313314,-0.17767981,0.04845705,0.03124882,0.00103657,-0.00148911, 0.00021487,0.46079749,-0.01295096,0.01196000,0.00358635,-0.00185702,0. 00095375,0.00090263,-0.00382494,-0.00168775,0.00052742,0.05314202,-0.1 1899712,-0.01501457,0.02788865,-0.01186860,-0.00834352,0.00829764,0.58 790786,0.00912279,-0.00221392,0.00383383,-0.00266135,-0.00026931,-0.00 772095,0.00373689,-0.00000922,0.01330065,0.03265609,-0.01429579,-0.083 07304,0.00038503,-0.00017488,0.00200787,-0.05040427,-0.02373532,0.5087 9978,0.00148495,0.00117868,-0.00055585,-0.00012410,-0.00105869,0.00008 121,0.00035650,-0.00023965,-0.00015126,0.00184291,0.03179022,0.0010698 5,-0.00476363,0.00233763,0.00188922,-0.05193190,-0.02733251,0.00013609 ,0.05990584,-0.00169306,0.00141536,0.00054668,0.00088495,0.00084827,-0 .00027265,-0.00006390,0.00049898,0.00002442,-0.00065660,-0.01586388,-0 .00021325,0.00226096,0.00014677,-0.00084926,-0.02500046,-0.30116657,-0 .00953187,0.02736462,0.32861193,-0.00071001,-0.00034307,-0.00036345,0. 00013806,0.00029757,0.00017749,-0.00017960,0.00011289,-0.00013708,-0.0 0058167,-0.00864438,-0.00064428,0.00151073,-0.00084705,0.00125651,0.00 066323,-0.00887267,-0.05157368,0.00205143,0.01242524,0.05168230,-0.002 01895,0.00340817,0.00062837,0.00038954,-0.00000299,0.00127266,-0.00150 021,-0.00019656,-0.00224967,-0.01313415,-0.01120160,0.02788098,0.00085 324,0.00032807,-0.00094549,-0.06524480,-0.02301727,0.06950889,-0.00124 221,-0.00092503,0.00258996,0.07799476,0.00123410,-0.00054072,-0.000153 18,0.00018266,0.00023271,0.00006822,0.00034243,0.00034840,0.00064625,0 .00357686,0.00590614,-0.01395544,-0.00075994,0.00044610,0.00037385,-0. 02077518,-0.07883919,0.07161669,-0.00937490,-0.01002752,0.02998094,0.0 2471748,0.07862486,0.00006269,-0.00162936,-0.00011198,-0.00012356,-0.0 0001272,-0.00017225,0.00023752,0.00018488,0.00019534,0.00425694,0.0024 6819,-0.00492447,0.00026285,-0.00036199,0.00041397,0.06634461,0.072969 38,-0.25153059,-0.00076723,-0.00000678,0.00237678,-0.07125613,-0.07883 626,0.27687142,0.00018577,0.00294184,-0.00085026,-0.00034806,-0.000068 16,-0.00086584,0.00013558,-0.00030137,0.00224078,-0.03258771,-0.006300 74,-0.01734150,0.00198893,-0.00064236,0.00048408,-0.10867658,-0.014198 63,-0.04265124,-0.00388412,-0.00157739,-0.00355156,0.00457353,0.000859 24,0.00320799,0.46079749,0.00184952,-0.00145006,-0.00093399,0.00009540 ,0.00026047,0.00020759,0.00012184,0.00049059,-0.00104330,0.00761864,0. 00601177,0.01153597,0.00075360,0.00003297,0.00013113,-0.01419863,-0.08 892364,-0.01613256,-0.02437701,-0.00723985,-0.02322766,0.00779104,0.00 255537,0.00744311,0.00829764,0.58790786,0.00343036,-0.00088262,-0.0016 7796,0.00008711,0.00008312,0.00061881,0.00039067,0.00019745,-0.0011914 3,0.00058845,0.00492208,0.00781210,0.00064387,-0.00031171,0.00023866,- 0.04265124,-0.01613256,-0.11510418,-0.00080684,-0.00080959,-0.00173888 ,-0.02416256,-0.00845255,-0.02300100,-0.05040427,-0.02373532,0.5087997 8,-0.00026225,0.00025237,0.00011585,0.00008752,0.00018717,-0.00010171, -0.00006729,0.00006148,0.00001492,0.00152934,-0.00159125,0.00027806,-0 .00049002,0.00072379,-0.00000664,-0.00388412,-0.02437701,-0.00080684,- 0.00335292,-0.00067258,-0.00368323,0.00091137,0.00075063,0.00043613,-0 .05193190,-0.02733251,0.00013609,0.05990584,-0.00028691,0.00039613,0.0 0013174,0.00014104,0.00004388,-0.00014426,-0.00004185,-0.00000465,0.00 009762,0.00084204,0.00018606,0.00001023,-0.00069348,0.00044272,0.00007 629,-0.00157739,-0.00723985,-0.00080959,-0.00067258,0.00106522,-0.0011 6978,0.00011765,0.00064715,-0.00031479,-0.02500046,-0.30116657,-0.0095 3187,0.02736462,0.32861193,-0.00015580,0.00007974,0.00002138,0.0000606 6,0.00008187,-0.00009128,-0.00002166,0.00004288,0.00000787,0.00111061, -0.00015543,0.00042057,-0.00026265,0.00038014,0.00017073,-0.00355156,- 0.02322766,-0.00173888,-0.00368323,-0.00116978,-0.00242830,0.00102151, -0.00014123,0.00086331,0.00066323,-0.00887267,-0.05157368,0.00205143,0 .01242524,0.05168230,-0.00001302,-0.00041518,0.00046301,-0.00002491,-0 .00003198,-0.00007196,-0.00000251,-0.00000531,-0.00002189,0.00218150,0 .00055248,-0.00080002,-0.00006874,0.00006167,-0.00006465,0.00457353,0. 00779104,-0.02416256,0.00091137,0.00011765,0.00102151,-0.00365445,-0.0 0118064,-0.00379300,-0.06524480,-0.02301727,0.06950889,-0.00124221,-0. 00092503,0.00258996,0.07799476,0.00015818,0.00001181,-0.00004154,0.000 00551,-0.00003970,0.00003021,0.00001133,-0.00003454,-0.00007416,0.0002 7361,-0.00004363,0.00032954,-0.00002136,-0.00005888,0.00009450,0.00085 924,0.00255537,-0.00845255,0.00075063,0.00064715,-0.00014123,-0.001180 64,0.00081163,-0.00148583,-0.02077518,-0.07883919,0.07161669,-0.009374 90,-0.01002752,0.02998094,0.02471748,0.07862486,-0.00064289,-0.0001640 5,0.00074317,-0.00001811,-0.00004918,0.00002510,-0.00012020,-0.0000528 6,-0.00018745,0.00204885,-0.00021218,0.00063512,-0.00013645,0.00006042 ,-0.00011431,0.00320799,0.00744311,-0.02300100,0.00043613,-0.00031479, 0.00086331,-0.00379300,-0.00148583,-0.00208216,0.06634461,0.07296938,- 0.25153059,-0.00076723,-0.00000678,0.00237678,-0.07125613,-0.07883626, 0.27687142,-0.00008691,0.00056529,0.00006540,-0.00007328,-0.00003592,- 0.00019105,-0.00004030,-0.00008311,0.00030770,-0.00284386,-0.00114590, -0.00247855,-0.00009959,0.00018829,0.00006700,-0.03258771,0.00761864,0 .00058845,0.00152934,0.00084204,0.00111061,0.00218150,0.00027361,0.002 04885,-0.17767981,0.05314202,0.03265609,0.00184291,-0.00065660,-0.0005 8167,-0.01313415,0.00357686,0.00425694,0.72088200,-0.00084010,0.000870 02,0.00022265,-0.00003498,-0.00002650,-0.00027677,-0.00013187,-0.00013 228,0.00053644,-0.00114590,-0.00177504,-0.00259013,-0.00015451,0.00044 793,0.00008948,-0.00630074,0.00601177,0.00492208,-0.00159125,0.0001860 6,-0.00015543,0.00055248,-0.00004363,-0.00021218,0.04845705,-0.1189971 2,-0.01429579,0.03179022,-0.01586388,-0.00864438,-0.01120160,0.0059061 4,0.00246819,0.14145646,0.68396850,-0.00110888,0.00075191,0.00062431,- 0.00005234,-0.00006801,-0.00029210,-0.00019370,-0.00015958,0.00062332, -0.00247855,-0.00259013,-0.00321688,0.00005482,0.00021331,-0.00001848, -0.01734150,0.01153597,0.00781210,0.00027806,0.00001023,0.00042057,-0. 00080002,0.00032954,0.00063512,0.03124882,-0.01501457,-0.08307304,0.00 106985,-0.00021325,-0.00064428,0.02788098,-0.01395544,-0.00492447,-0.1 4495523,-0.02449830,0.18964777,0.00000760,-0.00006714,-0.00001957,-0.0 0003680,-0.00002233,0.00002639,0.00001400,-0.00000500,0.00000858,-0.00 009959,-0.00015451,0.00005482,0.00013335,-0.00022067,-0.00005556,0.001 98893,0.00075360,0.00064387,-0.00049002,-0.00069348,-0.00026265,-0.000 06874,-0.00002136,-0.00013645,0.00103657,0.02788865,0.00038503,-0.0047 6363,0.00226096,0.00151073,0.00085324,-0.00075994,0.00026285,-0.056708 54,0.00762456,0.00437112,0.05783439,0.00006786,-0.00005598,-0.00000839 ,0.00002891,0.00001828,0.00000935,0.00000639,0.00001794,-0.00005329,0. 00018829,0.00044793,0.00021331,-0.00022067,0.00007504,-0.00000133,-0.0 0064236,0.00003297,-0.00031171,0.00072379,0.00044272,0.00038014,0.0000 6167,-0.00005888,0.00006042,-0.00148911,-0.01186860,-0.00017488,0.0023 3763,0.00014677,-0.00084705,0.00032807,0.00044610,-0.00036199,0.003922 07,-0.32340411,-0.00770250,-0.00415353,0.34738013,0.00003445,-0.000026 11,-0.00002156,0.00000507,0.00001037,0.00000611,0.00002508,0.00000497, -0.00000287,0.00006700,0.00008948,-0.00001848,-0.00005556,-0.00000133, -0.00002783,0.00048408,0.00013113,0.00023866,-0.00000664,0.00007629,0. 00017073,-0.00006465,0.00009450,-0.00011431,0.00021487,-0.00834352,0.0 0200787,0.00188922,-0.00084926,0.00125651,-0.00094549,0.00037385,0.000 41397,0.00419288,-0.00886864,-0.04213299,-0.00863089,0.00903653,0.0286 6602,-0.00030078,0.00028335,0.00002120,-0.00000790,-0.00001355,-0.0000 7657,-0.00004223,-0.00004515,0.00020901,-0.00008691,-0.00084010,-0.001 10888,0.00000760,0.00006786,0.00003445,0.00018577,0.00184952,0.0034303 6,-0.00026225,-0.00028691,-0.00015580,-0.00001302,0.00015818,-0.000642 89,-0.02967845,-0.01295096,0.00912279,0.00148495,-0.00169306,-0.000710 01,-0.00201895,0.00123410,0.00006269,-0.42677297,-0.19559755,0.0959694 9,0.00276266,0.00160397,0.00096978,0.76993491,0.00028335,-0.00027156,- 0.00007253,0.00001962,0.00000811,0.00005919,0.00006390,0.00004203,-0.0 0016471,0.00056529,0.00087002,0.00075191,-0.00006714,-0.00005598,-0.00 002611,0.00294184,-0.00145006,-0.00088262,0.00025237,0.00039613,0.0000 7974,-0.00041518,0.00001181,-0.00016405,0.00944777,0.01196000,-0.00221 392,0.00117868,0.00141536,-0.00034307,0.00340817,-0.00054072,-0.001629 36,-0.19343542,-0.23313024,0.04754251,-0.02987684,-0.01505155,0.007710 88,0.09408490,0.69600701,0.00002120,-0.00007253,0.00007657,0.00000617, -0.00000290,0.00003215,-0.00004080,0.00000864,-0.00012110,0.00006540,0 .00022265,0.00062431,-0.00001957,-0.00000839,-0.00002156,-0.00085026,- 0.00093399,-0.00167796,0.00011585,0.00013174,0.00002138,0.00046301,-0. 00004154,0.00074317,0.01053604,0.00358635,0.00383383,-0.00055585,0.000 54668,-0.00036345,0.00062837,-0.00015318,-0.00011198,0.09632453,0.0481 0612,-0.07170614,0.00007695,-0.00087828,0.00556769,-0.17485404,-0.0117 3357,0.14997553,-0.00000790,0.00001962,0.00000617,0.00000556,0.0000069 9,-0.00000621,0.00000285,-0.00000155,0.00001158,-0.00007328,-0.0000349 8,-0.00005234,-0.00003680,0.00002891,0.00000507,-0.00034806,0.00009540 ,0.00008711,0.00008752,0.00014104,0.00006066,-0.00002491,0.00000551,-0 .00001811,0.00128287,-0.00185702,-0.00266135,-0.00012410,0.00088495,0. 00013806,0.00038954,0.00018266,-0.00012356,0.00314954,-0.02828872,-0.0 0006670,-0.00299686,-0.00257504,0.00404850,-0.05755398,-0.00204671,0.0 0605755,0.05271816,-0.00001355,0.00000811,-0.00000290,0.00000699,0.000 00487,-0.00000218,-0.00000605,0.00000039,0.00001225,-0.00003592,-0.000 02650,-0.00006801,-0.00002233,0.00001828,0.00001037,-0.00006816,0.0002 6047,0.00008312,0.00018717,0.00004388,0.00008187,-0.00003198,-0.000039 70,-0.00004918,0.00188518,0.00095375,-0.00026931,-0.00105869,0.0008482 7,0.00029757,-0.00000299,0.00023271,-0.00001272,0.00071741,-0.01506938 ,-0.00078410,-0.00273797,0.00004887,0.00041646,-0.00554669,-0.33510700 ,-0.00557174,0.00881406,0.35775650,-0.00007657,0.00005919,0.00003215,- 0.00000621,-0.00000218,-0.00002201,-0.00000204,-0.00001190,0.00006587, -0.00019105,-0.00027677,-0.00029210,0.00002639,0.00000935,0.00000611,- 0.00086584,0.00020759,0.00061881,-0.00010171,-0.00014426,-0.00009128,- 0.00007196,0.00003021,0.00002510,-0.00240889,0.00090263,-0.00772095,0. 00008121,-0.00027265,0.00017749,0.00127266,0.00006822,-0.00017225,0.00 072294,0.00690607,0.00518353,0.00398387,0.00040076,0.01113964,0.005777 96,-0.00673589,-0.03633348,-0.00761890,0.00561406,0.02564709,-0.000042 23,0.00006390,-0.00004080,0.00000285,-0.00000605,-0.00000204,-0.000017 54,-0.00000362,0.00003895,-0.00004030,-0.00013187,-0.00019370,0.000014 00,0.00000639,0.00002508,0.00013558,0.00012184,0.00039067,-0.00006729, -0.00004185,-0.00002166,-0.00000251,0.00001133,-0.00012020,0.00003070, -0.00382494,0.00373689,0.00035650,-0.00006390,-0.00017960,-0.00150021, 0.00034243,0.00023752,-0.01955815,0.01540646,0.00612377,0.00053344,-0. 00018795,-0.00222769,-0.25763846,0.11359541,0.06202548,0.00352985,-0.0 0208651,-0.00052186,0.27426377,-0.00004515,0.00004203,0.00000864,-0.00 000155,0.00000039,-0.00001190,-0.00000362,-0.00000910,0.00003063,-0.00 008311,-0.00013228,-0.00015958,-0.00000500,0.00001794,0.00000497,-0.00 030137,0.00049059,0.00019745,0.00006148,-0.00000465,0.00004288,-0.0000 0531,-0.00003454,-0.00005286,-0.00153530,-0.00168775,-0.00000922,-0.00 023965,0.00049898,0.00011289,-0.00019656,0.00034840,0.00018488,-0.0169 4574,0.01105174,0.00460242,0.00018500,0.00138237,0.00014442,0.11769208 ,-0.12510335,-0.03320607,0.02462488,-0.00993352,-0.00675444,-0.1232010 6,0.12307274,0.00020901,-0.00016471,-0.00012110,0.00001158,0.00001225, 0.00006587,0.00003895,0.00003063,-0.00012300,0.00030770,0.00053644,0.0 0062332,0.00000858,-0.00005329,-0.00000287,0.00224078,-0.00104330,-0.0 0119143,0.00001492,0.00009762,0.00000787,-0.00002189,-0.00007416,-0.00 018745,0.00313314,0.00052742,0.01330065,-0.00015126,0.00002442,-0.0001 3708,-0.00224967,0.00064625,0.00019534,0.00586514,-0.00370941,0.001061 65,-0.00221908,0.00023891,-0.00714913,0.06195045,-0.03217841,-0.050538 95,0.00013247,0.00024446,0.00173627,-0.06927081,0.03486488,0.04246004| |0.00002344,-0.00000350,-0.00000266,-0.00001020,-0.00001146,-0.0000020 2,-0.00002343,-0.00000468,-0.00000223,-0.00006686,0.00003438,0.0000415 7,0.00002718,0.00000299,-0.00001902,0.00005620,-0.00006820,-0.00010418 ,-0.00000516,0.00001304,0.00002204,0.00000182,0.00000520,0.00001834,-0 .00005620,0.00006820,0.00010418,0.00000516,-0.00001304,-0.00002204,-0. 00000182,-0.00000520,-0.00001834,0.00006686,-0.00003438,-0.00004157,-0 .00002718,-0.00000299,0.00001902,-0.00002344,0.00000350,0.00000266,0.0 0001020,0.00001146,0.00000202,0.00002343,0.00000468,0.00000223|||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 4 minutes 36.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 04 19:19:10 2010.