Entering Link 1 = C:\G03W\l1.exe PID= 3424. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 23-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\1_5_hexadiene\DFT_OPT_anticonf.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 -2.998 0.22513 -0.13529 H -3.03111 1.31298 -0.11803 H -3.92333 -0.28389 -0.39191 C -1.88108 -0.44551 0.14928 H -1.8967 -1.53679 0.11704 C -0.55942 0.17855 0.50428 H -0.66821 1.26957 0.56283 H -0.24359 -0.16054 1.50164 C 0.55942 -0.17855 -0.50428 H 0.24359 0.16054 -1.50164 H 0.66821 -1.26957 -0.56283 C 1.88108 0.44551 -0.14928 H 1.8967 1.53679 -0.11704 C 2.998 -0.22513 0.13529 H 3.92333 0.28389 0.39191 H 3.03111 -1.31298 0.11803 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 -2.998002 0.225126 -0.135289 2 1 0 -3.031111 1.312983 -0.118030 3 1 0 -3.923327 -0.283892 -0.391914 4 6 0 -1.881083 -0.445512 0.149279 5 1 0 -1.896704 -1.536793 0.117039 6 6 0 -0.559422 0.178549 0.504284 7 1 0 -0.668206 1.269568 0.562826 8 1 0 -0.243593 -0.160543 1.501642 9 6 0 0.559422 -0.178549 -0.504284 10 1 0 0.243593 0.160543 -1.501642 11 1 0 0.668206 -1.269568 -0.562826 12 6 0 1.881083 0.445512 -0.149279 13 1 0 1.896704 1.536793 -0.117039 14 6 0 2.998002 -0.225126 0.135289 15 1 0 3.923327 0.283892 0.391914 16 1 0 3.031111 -1.312983 0.118030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088498 0.000000 3 H 1.086821 1.849614 0.000000 4 C 1.333507 2.118094 2.118908 0.000000 5 H 2.093056 3.076258 2.436389 1.091869 0.000000 6 C 2.521487 2.789886 3.511820 1.504085 2.209227 7 H 2.646918 2.459424 3.731029 2.140932 3.095738 8 H 3.227236 3.544697 4.140195 2.142772 2.558118 9 C 3.599219 3.907145 4.485394 2.540566 2.874617 10 H 3.518385 3.737136 4.335002 2.758096 3.175209 11 H 3.982208 4.533471 4.699249 2.772190 2.666907 12 C 4.884081 4.988300 5.855090 3.877752 4.274592 13 H 5.067441 4.932895 6.104360 4.274592 4.887911 14 C 6.018971 6.227372 6.941628 4.884081 5.067441 15 H 6.941628 7.048636 7.906120 5.855090 6.104360 16 H 6.227372 6.610746 7.048636 4.988300 4.932895 6 7 8 9 10 6 C 0.000000 7 H 1.097991 0.000000 8 H 1.099752 1.762637 0.000000 9 C 1.548076 2.177805 2.160763 0.000000 10 H 2.160763 2.514626 3.059439 1.099752 0.000000 11 H 2.177805 3.082256 2.514626 1.097991 1.762637 12 C 2.540566 2.772190 2.758096 1.504085 2.142772 13 H 2.874617 2.666907 3.175209 2.209227 2.558118 14 C 3.599219 3.982208 3.518385 2.521487 3.227236 15 H 4.485394 4.699249 4.335002 3.511820 4.140195 16 H 3.907145 4.533471 3.737136 2.789886 3.544697 11 12 13 14 15 11 H 0.000000 12 C 2.140932 0.000000 13 H 3.095738 1.091869 0.000000 14 C 2.646918 1.333507 2.093056 0.000000 15 H 3.731029 2.118908 2.436389 1.086821 0.000000 16 H 2.459424 2.118094 3.076258 1.088498 1.849614 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 -2.998002 0.225126 -0.135289 2 1 0 -3.031111 1.312983 -0.118030 3 1 0 -3.923327 -0.283892 -0.391914 4 6 0 -1.881083 -0.445512 0.149279 5 1 0 -1.896704 -1.536793 0.117039 6 6 0 -0.559422 0.178549 0.504284 7 1 0 -0.668206 1.269568 0.562826 8 1 0 -0.243593 -0.160543 1.501642 9 6 0 0.559422 -0.178549 -0.504284 10 1 0 0.243593 0.160543 -1.501642 11 1 0 0.668206 -1.269568 -0.562826 12 6 0 1.881083 0.445512 -0.149279 13 1 0 1.896704 1.536793 -0.117039 14 6 0 2.998002 -0.225126 0.135289 15 1 0 3.923327 0.283892 0.391914 16 1 0 3.031111 -1.312983 0.118030 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2712700 1.3349709 1.3145996 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 211.4929383273 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. 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) = -234.611702748 A.U. after 13 cycles Convg = 0.2279D-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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 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= 2.06D-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 -- -0.40097 -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 0.11371 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 0.60569 0.60754 Alpha virt. eigenvalues -- 0.65079 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 0.90037 0.90127 0.93153 Alpha virt. eigenvalues -- 0.93339 0.95920 0.96568 0.99381 1.10447 Alpha virt. eigenvalues -- 1.17512 1.18926 1.30466 1.30984 1.33686 Alpha virt. eigenvalues -- 1.37831 1.47352 1.48763 1.60911 1.62158 Alpha virt. eigenvalues -- 1.67722 1.71126 1.75441 1.85551 1.90205 Alpha virt. eigenvalues -- 1.91170 1.94120 1.98940 1.99925 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13634 2.20155 2.23366 2.25382 Alpha virt. eigenvalues -- 2.34899 2.35732 2.41822 2.46373 2.51930 Alpha virt. eigenvalues -- 2.59889 2.61742 2.78452 2.78816 2.85137 Alpha virt. eigenvalues -- 2.93624 4.10566 4.12838 4.18608 4.32170 Alpha virt. eigenvalues -- 4.39389 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007028 0.368724 0.365380 0.685004 -0.047498 -0.032354 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 4.770324 0.367106 0.388372 5 H -0.047498 0.006122 -0.008204 0.367106 0.610150 -0.056887 6 C -0.032354 -0.012411 0.004905 0.388372 -0.056887 5.054571 7 H -0.006779 0.007092 0.000054 -0.037938 0.005400 0.367793 8 H 0.000826 0.000154 -0.000207 -0.032381 -0.001962 0.363096 9 C -0.001604 0.000191 -0.000102 -0.041043 -0.002102 0.351931 10 H 0.001656 0.000066 -0.000051 0.000499 -0.000168 -0.044003 11 H 0.000082 0.000020 0.000005 -0.002061 0.004038 -0.038452 12 C -0.000045 -0.000008 0.000002 0.003962 0.000030 -0.041043 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002102 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001604 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000102 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006779 0.000826 -0.001604 0.001656 0.000082 -0.000045 2 H 0.007092 0.000154 0.000191 0.000066 0.000020 -0.000008 3 H 0.000054 -0.000207 -0.000102 -0.000051 0.000005 0.000002 4 C -0.037938 -0.032381 -0.041043 0.000499 -0.002061 0.003962 5 H 0.005400 -0.001962 -0.002102 -0.000168 0.004038 0.000030 6 C 0.367793 0.363096 0.351931 -0.044003 -0.038452 -0.041043 7 H 0.597728 -0.035506 -0.038452 -0.004592 0.005353 -0.002061 8 H -0.035506 0.596301 -0.044003 0.006301 -0.004592 0.000499 9 C -0.038452 -0.044003 5.054571 0.363096 0.367793 0.388372 10 H -0.004592 0.006301 0.363096 0.596301 -0.035506 -0.032381 11 H 0.005353 -0.004592 0.367793 -0.035506 0.597728 -0.037938 12 C -0.002061 0.000499 0.388372 -0.032381 -0.037938 4.770324 13 H 0.004038 -0.000168 -0.056887 -0.001962 0.005400 0.367106 14 C 0.000082 0.001656 -0.032354 0.000826 -0.006779 0.685004 15 H 0.000005 -0.000051 0.004905 -0.000207 0.000054 -0.024701 16 H 0.000020 0.000066 -0.012411 0.000154 0.007092 -0.035280 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 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002102 -0.001604 -0.000102 0.000191 7 H 0.004038 0.000082 0.000005 0.000020 8 H -0.000168 0.001656 -0.000051 0.000066 9 C -0.056887 -0.032354 0.004905 -0.012411 10 H -0.001962 0.000826 -0.000207 0.000154 11 H 0.005400 -0.006779 0.000054 0.007092 12 C 0.367106 0.685004 -0.024701 -0.035280 13 H 0.610150 -0.047498 -0.008204 0.006122 14 C -0.047498 5.007028 0.365380 0.368724 15 H -0.008204 0.365380 0.568437 -0.043771 16 H 0.006122 0.368724 -0.043771 0.574899 Mulliken atomic charges: 1 1 C -0.340420 2 H 0.134203 3 H 0.138254 4 C -0.041840 5 H 0.123969 6 C -0.301901 7 H 0.137763 8 H 0.149973 9 C -0.301901 10 H 0.149973 11 H 0.137763 12 C -0.041840 13 H 0.123969 14 C -0.340420 15 H 0.138254 16 H 0.134203 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067963 2 H 0.000000 3 H 0.000000 4 C 0.082128 5 H 0.000000 6 C -0.014165 7 H 0.000000 8 H 0.000000 9 C -0.014165 10 H 0.000000 11 H 0.000000 12 C 0.082128 13 H 0.000000 14 C -0.067963 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.106861 2 H 0.017942 3 H 0.013860 4 C 0.069933 5 H -0.013623 6 C 0.103726 7 H -0.041199 8 H -0.043778 9 C 0.103726 10 H -0.043778 11 H -0.041199 12 C 0.069933 13 H -0.013623 14 C -0.106861 15 H 0.013860 16 H 0.017942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075058 2 H 0.000000 3 H 0.000000 4 C 0.056309 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 0.056309 13 H 0.000000 14 C -0.075058 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1503 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= 1.1511 YZ= -0.1049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4751 ZZ= -2.3335 XY= 0.0871 XZ= 1.1511 YZ= -0.1049 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= -1038.2171 YYYY= -100.1722 ZZZZ= -84.2141 XXXY= 8.2049 XXXZ= 27.9077 YYYX= 0.5131 YYYZ= -0.9492 ZZZX= -0.2435 ZZZY= -2.0334 XXYY= -187.2524 XXZZ= -215.7586 YYZZ= -33.3409 XXYZ= 1.7258 YYXZ= 0.3381 ZZXY= 0.8829 N-N= 2.114929383273D+02 E-N=-9.649528151681D+02 KE= 2.322235353831D+02 Symmetry AG KE= 1.176808737128D+02 Symmetry AU KE= 1.145426616702D+02 Exact polarizability: 93.114 -8.569 58.950 9.526 -1.169 37.814 Approx polarizability: 117.144 -19.623 87.969 15.918 -4.374 53.977 Full mass-weighted force constant matrix: Low frequencies --- -19.3683 -12.0919 -2.3159 -0.0009 0.0002 0.0010 Low frequencies --- 72.4810 79.9876 119.9167 Diagonal vibrational polarizability: 1.5929860 0.9656308 3.7821992 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 -- 72.4810 79.9876 119.9132 Red. masses -- 2.7161 2.6720 2.4712 Frc consts -- 0.0084 0.0101 0.0209 IR Inten -- 0.0184 0.1189 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 0.06 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 0.06 -0.06 0.09 -0.10 10 1 0.05 -0.03 -0.14 -0.05 -0.30 0.03 -0.19 0.25 0.00 11 1 0.04 -0.01 -0.10 0.11 -0.18 0.15 -0.06 0.10 -0.29 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 -0.07 0.02 0.26 -0.02 0.33 -0.10 -0.11 -0.07 0.12 16 1 -0.10 0.00 0.45 0.19 0.18 0.11 -0.23 -0.02 0.27 4 5 6 AU AG AG Frequencies -- 219.7054 348.8450 394.2847 Red. masses -- 1.7689 2.4945 1.9799 Frc consts -- 0.0503 0.1789 0.1813 IR Inten -- 0.1588 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 0.10 0.05 -0.13 -0.11 -0.22 -0.04 0.09 -0.17 0.00 11 1 0.03 -0.03 -0.21 -0.05 -0.09 0.16 0.23 0.04 0.24 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 -0.08 0.10 0.27 -0.21 -0.01 0.18 0.08 -0.29 -0.15 16 1 0.17 0.05 -0.27 -0.11 0.01 -0.28 -0.38 -0.06 0.01 7 8 9 AU AG AU Frequencies -- 461.6690 625.6909 669.4112 Red. masses -- 1.9585 1.5572 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8943 0.0000 20.0391 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 0.29 -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 0.06 -0.27 -0.05 -0.09 -0.18 -0.06 -0.18 -0.13 0.04 11 1 0.29 -0.05 0.18 0.11 -0.01 0.11 -0.06 0.02 0.20 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 0.00 -0.26 0.10 -0.05 -0.09 0.49 -0.13 0.02 0.47 16 1 -0.33 -0.03 -0.18 0.06 -0.01 -0.31 0.14 0.00 -0.28 10 11 12 AU AU AG Frequencies -- 787.8540 938.3110 938.5873 Red. masses -- 1.2181 2.0206 1.3479 Frc consts -- 0.4455 1.0481 0.6996 IR Inten -- 4.0238 10.6313 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 0.01 0.11 2 1 -0.10 0.01 -0.05 0.32 -0.01 -0.15 0.03 0.02 -0.46 3 1 0.00 -0.06 0.10 -0.25 0.35 -0.26 0.20 -0.08 -0.47 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 -0.05 0.01 0.00 6 6 0.04 -0.05 0.05 0.13 0.06 0.04 -0.01 -0.03 -0.02 7 1 0.05 -0.02 -0.46 0.17 0.07 0.04 -0.05 -0.03 -0.04 8 1 -0.16 0.39 0.26 0.15 0.07 0.04 -0.02 0.00 -0.01 9 6 0.04 -0.05 0.05 0.13 0.06 0.04 0.01 0.03 0.02 10 1 -0.16 0.39 0.26 0.15 0.07 0.04 0.02 0.00 0.01 11 1 0.05 -0.02 -0.46 0.17 0.07 0.04 0.05 0.03 0.04 12 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.02 13 1 -0.09 0.01 0.00 0.04 -0.07 0.02 0.05 -0.01 0.00 14 6 -0.02 0.01 0.00 -0.11 -0.03 0.02 0.01 -0.01 -0.11 15 1 0.00 -0.06 0.10 -0.25 0.35 -0.26 -0.20 0.08 0.47 16 1 -0.10 0.01 -0.05 0.32 -0.01 -0.15 -0.03 -0.02 0.46 13 14 15 AU AG AG Frequencies -- 940.0675 941.8191 1002.1382 Red. masses -- 1.4134 1.4226 1.8503 Frc consts -- 0.7359 0.7435 1.0948 IR Inten -- 62.9687 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 2 1 -0.03 -0.02 0.47 -0.38 0.03 0.06 -0.02 -0.02 0.24 3 1 -0.22 0.10 0.44 0.21 -0.32 0.16 0.14 -0.07 -0.15 4 6 -0.03 -0.02 0.03 0.02 0.02 0.03 0.02 0.04 0.06 5 1 0.02 -0.02 -0.01 -0.23 0.03 -0.07 0.14 0.04 0.21 6 6 0.04 0.02 0.01 0.00 -0.10 -0.04 -0.15 0.03 -0.08 7 1 0.06 0.02 0.02 -0.19 -0.11 -0.19 -0.03 0.02 0.22 8 1 0.06 0.02 0.01 0.04 0.11 0.01 -0.38 -0.30 -0.11 9 6 0.04 0.02 0.01 0.00 0.10 0.04 0.15 -0.03 0.08 10 1 0.06 0.02 0.01 -0.04 -0.11 -0.01 0.38 0.30 0.11 11 1 0.06 0.02 0.02 0.19 0.11 0.19 0.03 -0.02 -0.22 12 6 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 -0.02 -0.04 -0.06 13 1 0.02 -0.02 -0.01 0.23 -0.03 0.07 -0.14 -0.04 -0.21 14 6 0.00 -0.01 -0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 15 1 -0.22 0.10 0.44 -0.21 0.32 -0.16 -0.14 0.07 0.15 16 1 -0.03 -0.02 0.47 0.38 -0.03 -0.06 0.02 0.02 -0.24 16 17 18 AG AU AG Frequencies -- 1033.8816 1035.9802 1042.7172 Red. masses -- 2.5030 1.0877 1.3198 Frc consts -- 1.5763 0.6878 0.8455 IR Inten -- 0.0000 19.7616 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 0.00 -0.01 0.00 0.01 2 1 -0.02 0.02 -0.27 0.02 0.02 -0.34 -0.10 0.00 0.27 3 1 0.03 -0.10 0.25 -0.03 -0.05 0.24 0.05 0.00 -0.18 4 6 0.02 0.01 -0.02 -0.02 -0.02 0.05 0.02 -0.01 -0.09 5 1 0.04 0.02 -0.22 0.05 0.00 -0.54 -0.20 -0.02 0.55 6 6 -0.15 0.05 0.20 0.01 0.00 0.01 0.00 0.00 0.07 7 1 -0.34 0.04 0.11 -0.08 -0.01 0.03 -0.05 0.01 -0.06 8 1 -0.15 0.16 0.24 0.11 0.05 -0.01 0.03 0.09 0.09 9 6 0.15 -0.05 -0.20 0.01 0.00 0.01 0.00 0.00 -0.07 10 1 0.15 -0.16 -0.24 0.11 0.05 -0.01 -0.03 -0.09 -0.09 11 1 0.34 -0.04 -0.11 -0.08 -0.01 0.03 0.05 -0.01 0.06 12 6 -0.02 -0.01 0.02 -0.02 -0.02 0.05 -0.02 0.01 0.09 13 1 -0.04 -0.02 0.22 0.05 0.00 -0.54 0.20 0.02 -0.55 14 6 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 15 1 -0.03 0.10 -0.25 -0.03 -0.05 0.24 -0.05 0.00 0.18 16 1 0.02 -0.02 0.27 0.02 0.02 -0.34 0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1068.0046 1203.2694 1251.0489 Red. masses -- 1.3472 2.0979 1.4167 Frc consts -- 0.9054 1.7896 1.3064 IR Inten -- 9.5712 0.0000 0.5912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.05 -0.05 -0.01 -0.04 -0.03 -0.01 2 1 0.29 -0.04 -0.01 0.26 -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 -0.08 0.29 0.12 0.07 0.07 0.08 0.07 6 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.01 -0.03 -0.07 0.02 7 1 0.27 0.00 -0.13 -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 0.45 0.11 -0.07 9 6 -0.06 -0.04 -0.02 0.02 0.15 -0.01 -0.03 -0.07 0.02 10 1 -0.30 -0.06 0.04 0.07 -0.14 -0.12 0.45 0.11 -0.07 11 1 0.27 0.00 -0.13 0.24 0.15 0.27 -0.42 -0.10 -0.04 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.02 0.06 0.08 -0.02 13 1 0.40 0.07 -0.08 -0.29 -0.12 -0.07 0.07 0.08 0.07 14 6 -0.01 -0.05 -0.01 0.05 0.05 0.01 -0.04 -0.03 -0.01 15 1 -0.13 0.17 0.01 0.18 -0.21 0.04 -0.13 0.14 0.01 16 1 0.29 -0.04 -0.01 -0.26 0.04 -0.07 0.14 -0.02 0.02 22 23 24 AU AG AG Frequencies -- 1288.9643 1323.1031 1339.1184 Red. masses -- 1.2804 1.1077 1.2604 Frc consts -- 1.2534 1.1425 1.3317 IR Inten -- 6.4710 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.02 -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 0.06 -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 -0.26 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 0.44 0.04 -0.11 0.45 -0.02 -0.20 0.18 -0.03 -0.11 11 1 0.45 0.06 -0.13 -0.35 -0.02 0.15 -0.23 0.01 0.14 12 6 -0.02 -0.03 -0.04 0.02 -0.01 -0.01 0.02 0.06 0.00 13 1 0.18 -0.03 0.07 0.26 -0.02 0.10 -0.53 0.08 -0.13 14 6 0.01 0.03 0.01 -0.02 0.03 0.00 0.01 -0.07 0.00 15 1 0.06 -0.08 0.06 -0.04 0.06 0.00 -0.03 0.02 -0.01 16 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 0.25 -0.06 0.07 25 26 27 AU AG AG Frequencies -- 1343.1872 1384.2701 1473.7158 Red. masses -- 1.2401 1.4036 1.1814 Frc consts -- 1.3182 1.5847 1.5118 IR Inten -- 1.3912 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 0.45 0.03 -0.21 -0.09 -0.02 0.19 8 1 0.07 0.01 -0.03 0.41 0.00 -0.14 0.01 0.17 0.06 9 6 -0.03 0.02 0.01 0.12 0.03 -0.02 -0.03 0.01 0.01 10 1 0.07 0.01 -0.03 -0.41 0.00 0.14 -0.01 -0.17 -0.06 11 1 0.21 0.05 -0.02 -0.45 -0.03 0.21 0.09 0.02 -0.19 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 0.03 -0.06 0.02 -0.07 0.11 -0.04 -0.22 0.41 -0.05 16 1 0.30 -0.07 0.07 -0.14 0.01 -0.01 -0.39 -0.02 -0.11 28 29 30 AU AG AU Frequencies -- 1476.2155 1508.6551 1523.3087 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4884 1.5133 IR Inten -- 1.5111 0.0000 5.6247 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 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 -0.13 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 0.08 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 -0.01 -0.11 -0.04 0.02 0.46 0.13 0.00 0.47 0.13 11 1 0.08 0.02 -0.10 0.20 -0.03 0.44 0.16 -0.03 0.46 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 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.23 0.43 -0.05 -0.06 0.13 -0.02 -0.04 0.08 -0.01 16 1 -0.41 -0.02 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1731.0252 1734.3226 3021.4349 Red. masses -- 4.4569 4.5044 1.0619 Frc consts -- 7.8684 7.9827 5.7118 IR Inten -- 0.0000 18.1457 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 0.30 0.17 0.08 0.00 -0.01 0.00 3 1 0.02 0.32 0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 4 6 -0.26 0.11 -0.07 0.27 -0.11 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 0.13 0.02 0.02 -0.04 0.32 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 -0.10 -0.03 0.00 -0.07 -0.03 -0.01 -0.18 0.21 -0.57 11 1 0.11 0.01 0.02 0.13 0.02 0.02 0.04 -0.32 0.00 12 6 0.26 -0.11 0.07 0.27 -0.11 0.07 0.00 0.00 0.00 13 1 -0.25 -0.13 -0.07 -0.26 -0.12 -0.07 0.00 -0.02 0.00 14 6 -0.22 0.12 -0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 15 1 -0.02 -0.32 -0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 16 1 0.31 0.17 0.09 0.30 0.17 0.08 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.0859 3060.0072 3080.0342 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7451 6.0584 6.1622 IR Inten -- 53.6801 0.0000 35.9153 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 -0.02 -0.05 -0.01 0.06 -0.02 0.01 -0.06 0.03 7 1 -0.04 0.38 0.01 0.06 -0.63 -0.03 -0.06 0.58 0.03 8 1 0.17 -0.19 0.54 0.09 -0.09 0.28 -0.10 0.11 -0.34 9 6 -0.01 -0.02 -0.05 0.01 -0.06 0.02 0.01 -0.06 0.03 10 1 0.17 -0.19 0.54 -0.09 0.09 -0.28 -0.10 0.11 -0.34 11 1 -0.04 0.38 0.01 -0.06 0.63 0.03 -0.06 0.58 0.03 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 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.9003 3136.9536 3155.5794 Red. masses -- 1.0835 1.0835 1.0662 Frc consts -- 6.2776 6.2817 6.2551 IR Inten -- 0.0000 56.0054 14.7486 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 0.09 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 0.09 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 0.01 -0.01 0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 11 1 0.00 -0.04 0.00 -0.01 0.10 0.01 0.00 0.00 0.00 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 0.14 0.08 0.04 -0.14 -0.08 -0.04 0.34 0.20 0.09 16 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 -0.55 -0.01 40 41 42 AG AG AU Frequencies -- 3155.8375 3234.0821 3234.1088 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2578 6.8742 6.8744 IR Inten -- 0.0000 0.0000 45.4495 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 -0.43 -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 -0.17 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.00 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 0.34 0.20 0.09 -0.47 -0.26 -0.13 -0.47 -0.26 -0.13 16 1 0.01 -0.55 -0.01 0.02 -0.42 -0.01 0.02 -0.43 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 0.000 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 -- 110.915821351.895581372.84476 X 0.99999 0.00036 0.00536 Y -0.00005 0.99834 -0.05762 Z -0.00537 0.05762 0.99832 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78090 0.06407 0.06309 Rotational constants (GHZ): 16.27127 1.33497 1.31460 Zero-point vibrational energy 374111.6 (Joules/Mol) 89.41482 (Kcal/Mol) Vibrational temperatures: 104.28 115.08 172.53 316.11 501.91 (Kelvin) 567.29 664.24 900.23 963.13 1133.54 1350.02 1350.42 1352.55 1355.07 1441.85 1487.52 1490.54 1500.24 1536.62 1731.23 1799.98 1854.53 1903.65 1926.69 1932.54 1991.65 2120.35 2123.94 2170.62 2191.70 2490.56 2495.30 4347.17 4361.05 4402.66 4431.48 4511.86 4513.37 4540.17 4540.54 4653.12 4653.16 Zero-point correction= 0.142492 (Hartree/Particle) Thermal correction to Energy= 0.142492 Thermal correction to Enthalpy= 0.142492 Thermal correction to Gibbs Free Energy= 0.142492 Sum of electronic and zero-point Energies= -234.469211 Sum of electronic and thermal Energies= -234.469211 Sum of electronic and thermal Enthalpies= -234.469211 Sum of electronic and thermal Free Energies= -234.469211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.415 5.962 -52.548 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -34.934 Rotational 0.000 2.981 -17.615 Vibrational 89.415 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.000000D+00 -Inf -Inf Total V=0 0.600736D-13 -13.221317 -30.443206 Vib (Bot) 0.000000D+00 -Inf -Inf Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.190419D-08 -8.720290 -20.079209 Rotational 0.315481D-04 -4.501027 -10.363997 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024062 0.000003114 0.000003229 2 1 -0.000010682 0.000011663 0.000001925 3 1 -0.000024010 0.000004905 0.000002049 4 6 -0.000067895 -0.000034455 -0.000042323 5 1 0.000027728 -0.000003109 0.000018870 6 6 0.000055174 0.000069837 0.000107583 7 1 -0.000004894 -0.000013466 -0.000022851 8 1 0.000001844 -0.000005354 -0.000018926 9 6 -0.000055174 -0.000069837 -0.000107583 10 1 -0.000001844 0.000005354 0.000018926 11 1 0.000004894 0.000013466 0.000022851 12 6 0.000067895 0.000034455 0.000042323 13 1 -0.000027728 0.000003109 -0.000018870 14 6 -0.000024062 -0.000003114 -0.000003229 15 1 0.000024010 -0.000004905 -0.000002049 16 1 0.000010682 -0.000011663 -0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107583 RMS 0.000035820 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000024( 1) 0.000003( 17) 0.000003( 33) 2 H -0.000011( 2) 0.000012( 18) 0.000002( 34) 3 H -0.000024( 3) 0.000005( 19) 0.000002( 35) 4 C -0.000068( 4) -0.000034( 20) -0.000042( 36) 5 H 0.000028( 5) -0.000003( 21) 0.000019( 37) 6 C 0.000055( 6) 0.000070( 22) 0.000108( 38) 7 H -0.000005( 7) -0.000013( 23) -0.000023( 39) 8 H 0.000002( 8) -0.000005( 24) -0.000019( 40) 9 C -0.000055( 9) -0.000070( 25) -0.000108( 41) 10 H -0.000002( 10) 0.000005( 26) 0.000019( 42) 11 H 0.000005( 11) 0.000013( 27) 0.000023( 43) 12 C 0.000068( 12) 0.000034( 28) 0.000042( 44) 13 H -0.000028( 13) 0.000003( 29) -0.000019( 45) 14 C -0.000024( 14) -0.000003( 30) -0.000003( 46) 15 H 0.000024( 15) -0.000005( 31) -0.000002( 47) 16 H 0.000011( 16) -0.000012( 32) -0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000107583 RMS 0.000035820 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 0.06191 0.06674 Eigenvalues --- 0.07622 0.08234 0.08784 0.08858 0.11707 Eigenvalues --- 0.13025 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 --- 0.81603 0.82361 0.84103 0.95210 0.96783 Eigenvalues --- 1.48131 1.48151 Angle between quadratic step and forces= 62.52 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66540 0.00002 0.00000 -0.00005 -0.00005 -5.66545 Y1 0.42543 0.00000 0.00000 -0.00001 -0.00002 0.42541 Z1 -0.25566 0.00000 0.00000 -0.00005 -0.00007 -0.25573 X2 -5.72797 -0.00001 0.00000 -0.00012 -0.00012 -5.72809 Y2 2.48118 0.00001 0.00000 0.00001 0.00001 2.48119 Z2 -0.22304 0.00000 0.00000 0.00032 0.00029 -0.22276 X3 -7.41401 -0.00002 0.00000 -0.00025 -0.00025 -7.41426 Y3 -0.53648 0.00000 0.00000 0.00026 0.00026 -0.53622 Z3 -0.74061 0.00000 0.00000 -0.00009 -0.00012 -0.74073 X4 -3.55473 -0.00007 0.00000 -0.00004 -0.00004 -3.55478 Y4 -0.84190 -0.00003 0.00000 -0.00006 -0.00006 -0.84195 Z4 0.28210 -0.00004 0.00000 -0.00015 -0.00017 0.28192 X5 -3.58425 0.00003 0.00000 0.00053 0.00053 -3.58372 Y5 -2.90412 0.00000 0.00000 -0.00007 -0.00007 -2.90419 Z5 0.22117 0.00002 0.00000 0.00001 -0.00001 0.22116 X6 -1.05715 0.00006 0.00000 0.00007 0.00007 -1.05709 Y6 0.33741 0.00007 0.00000 0.00016 0.00016 0.33757 Z6 0.95296 0.00011 0.00000 0.00014 0.00014 0.95309 X7 -1.26273 0.00000 0.00000 -0.00002 -0.00002 -1.26275 Y7 2.39914 -0.00001 0.00000 0.00012 0.00011 2.39925 Z7 1.06359 -0.00002 0.00000 -0.00033 -0.00034 1.06325 X8 -0.46032 0.00000 0.00000 0.00011 0.00009 -0.46023 Y8 -0.30338 -0.00001 0.00000 0.00005 0.00005 -0.30334 Z8 2.83769 -0.00002 0.00000 0.00001 0.00001 2.83770 X9 1.05715 -0.00006 0.00000 -0.00007 -0.00007 1.05709 Y9 -0.33741 -0.00007 0.00000 -0.00016 -0.00016 -0.33757 Z9 -0.95296 -0.00011 0.00000 -0.00014 -0.00014 -0.95309 X10 0.46032 0.00000 0.00000 -0.00011 -0.00009 0.46023 Y10 0.30338 0.00001 0.00000 -0.00005 -0.00005 0.30334 Z10 -2.83769 0.00002 0.00000 -0.00001 -0.00001 -2.83770 X11 1.26273 0.00000 0.00000 0.00002 0.00002 1.26275 Y11 -2.39914 0.00001 0.00000 -0.00012 -0.00011 -2.39925 Z11 -1.06359 0.00002 0.00000 0.00033 0.00034 -1.06325 X12 3.55473 0.00007 0.00000 0.00004 0.00004 3.55478 Y12 0.84190 0.00003 0.00000 0.00006 0.00006 0.84195 Z12 -0.28210 0.00004 0.00000 0.00015 0.00017 -0.28192 X13 3.58425 -0.00003 0.00000 -0.00053 -0.00053 3.58372 Y13 2.90412 0.00000 0.00000 0.00007 0.00007 2.90419 Z13 -0.22117 -0.00002 0.00000 -0.00001 0.00001 -0.22116 X14 5.66540 -0.00002 0.00000 0.00005 0.00005 5.66545 Y14 -0.42543 0.00000 0.00000 0.00001 0.00002 -0.42541 Z14 0.25566 0.00000 0.00000 0.00005 0.00007 0.25573 X15 7.41401 0.00002 0.00000 0.00025 0.00025 7.41426 Y15 0.53648 0.00000 0.00000 -0.00026 -0.00026 0.53622 Z15 0.74061 0.00000 0.00000 0.00009 0.00012 0.74073 X16 5.72797 0.00001 0.00000 0.00012 0.00012 5.72809 Y16 -2.48118 -0.00001 0.00000 -0.00001 -0.00001 -2.48119 Z16 0.22304 0.00000 0.00000 -0.00032 -0.00029 0.22276 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-6.958510D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|23-Mar-2011|0||# freq=r eadisotopes rb3lyp/6-31g(d) geom=connectivity||Title Card Required||0, 1|C,-2.99800247,0.22512568,-0.13528884|H,-3.0311108,1.31298348,-0.1180 2989|H,-3.92332687,-0.28389176,-0.39191412|C,-1.88108339,-0.44551199,0 .14927855|H,-1.8967043,-1.53679303,0.11703854|C,-0.55942168,0.178549,0 .5042838|H,-0.66820626,1.26956786,0.56282579|H,-0.24359312,-0.160543,1 .50164245|C,0.55942168,-0.178549,-0.5042838|H,0.24359312,0.160543,-1.5 0164245|H,0.66820626,-1.26956786,-0.56282579|C,1.88108339,0.44551199,- 0.14927855|H,1.8967043,1.53679303,-0.11703854|C,2.99800247,-0.22512568 ,0.13528884|H,3.92332687,0.28389176,0.39191412|H,3.0311108,-1.31298348 ,0.11802989||Version=IA32W-G03RevE.01|State=1-AG|HF=-234.6117027|RMSD= 2.279e-009|RMSF=3.582e-005|ZeroPoint=0.1424916|Thermal=0.1424916|Dipol e=0.,0.,0.|DipoleDeriv=-0.1427737,0.0569232,0.0687452,0.0193615,0.1028 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 10:01:21 2011.