Entering Link 1 = C:\G03W\l1.exe PID= 4536. 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-Feb-2009 ****************************************** %chk=G:/Modelling/Physical/Hexadiene/Ci/danielgodfrey_hd_freq.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------- # 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; ----------------- 1,5-HD Anti2 Freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 7 B10 4 A9 1 D8 0 H 11 B11 7 A10 4 D9 0 H 11 B12 7 A11 4 D10 0 C 9 B13 1 A12 4 D11 0 H 14 B14 9 A13 1 D12 0 H 14 B15 9 A14 1 D13 0 Variables: B1 1.09799 B2 1.09974 B3 1.54809 B4 1.09974 B5 1.09799 B6 1.50413 B7 1.09187 B8 1.50413 B9 1.09187 B10 1.33349 B11 1.08849 B12 1.08683 B13 1.33349 B14 1.08849 B15 1.08683 A1 106.64161 A2 109.60768 A3 108.19219 A4 109.60768 A5 112.67463 A6 115.72976 A7 112.67463 A8 115.72976 A9 125.29267 A10 121.64796 A11 121.8687 A12 125.29267 A13 121.64796 A14 121.8687 D1 -116.89729 D2 -64.08232 D3 180. D4 57.47609 D5 -60.62241 D6 180. D7 60.62241 D8 118.59903 D9 0.70309 D10 -179.58401 D11 -118.59903 D12 -0.70309 D13 179.58401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.098 calculate D2E/DX2 analytically ! ! B2 1.0997 calculate D2E/DX2 analytically ! ! B3 1.5481 calculate D2E/DX2 analytically ! ! B4 1.0997 calculate D2E/DX2 analytically ! ! B5 1.098 calculate D2E/DX2 analytically ! ! B6 1.5041 calculate D2E/DX2 analytically ! ! B7 1.0919 calculate D2E/DX2 analytically ! ! B8 1.5041 calculate D2E/DX2 analytically ! ! B9 1.0919 calculate D2E/DX2 analytically ! ! B10 1.3335 calculate D2E/DX2 analytically ! ! B11 1.0885 calculate D2E/DX2 analytically ! ! B12 1.0868 calculate D2E/DX2 analytically ! ! B13 1.3335 calculate D2E/DX2 analytically ! ! B14 1.0885 calculate D2E/DX2 analytically ! ! B15 1.0868 calculate D2E/DX2 analytically ! ! A1 106.6416 calculate D2E/DX2 analytically ! ! A2 109.6077 calculate D2E/DX2 analytically ! ! A3 108.1922 calculate D2E/DX2 analytically ! ! A4 109.6077 calculate D2E/DX2 analytically ! ! A5 112.6746 calculate D2E/DX2 analytically ! ! A6 115.7298 calculate D2E/DX2 analytically ! ! A7 112.6746 calculate D2E/DX2 analytically ! ! A8 115.7298 calculate D2E/DX2 analytically ! ! A9 125.2927 calculate D2E/DX2 analytically ! ! A10 121.648 calculate D2E/DX2 analytically ! ! A11 121.8687 calculate D2E/DX2 analytically ! ! A12 125.2927 calculate D2E/DX2 analytically ! ! A13 121.648 calculate D2E/DX2 analytically ! ! A14 121.8687 calculate D2E/DX2 analytically ! ! D1 -116.8973 calculate D2E/DX2 analytically ! ! D2 -64.0823 calculate D2E/DX2 analytically ! ! D3 180.0 calculate D2E/DX2 analytically ! ! D4 57.4761 calculate D2E/DX2 analytically ! ! D5 -60.6224 calculate D2E/DX2 analytically ! ! D6 180.0 calculate D2E/DX2 analytically ! ! D7 60.6224 calculate D2E/DX2 analytically ! ! D8 118.599 calculate D2E/DX2 analytically ! ! D9 0.7031 calculate D2E/DX2 analytically ! ! D10 -179.584 calculate D2E/DX2 analytically ! ! D11 -118.599 calculate D2E/DX2 analytically ! ! D12 -0.7031 calculate D2E/DX2 analytically ! ! D13 179.584 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.097987 3 1 0 1.053680 0.000000 -0.314949 4 6 0 -0.659731 1.300553 -0.519503 5 1 0 -1.713411 1.300553 -0.204554 6 1 0 -0.659731 1.300553 -1.617490 7 6 0 0.023500 2.540392 -0.011160 8 1 0 0.032544 2.665764 1.073449 9 6 0 -0.683231 -1.239838 -0.508343 10 1 0 -0.692275 -1.365210 -1.592952 11 6 0 0.614484 3.461675 -0.772845 12 1 0 0.632816 3.379361 -1.858061 13 1 0 1.098683 4.335493 -0.344835 14 6 0 -1.274216 -2.161121 0.253342 15 1 0 -1.292547 -2.078808 1.338558 16 1 0 -1.758414 -3.034939 -0.174668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097987 0.000000 3 H 1.099743 1.762563 0.000000 4 C 1.548085 2.177833 2.160800 0.000000 5 H 2.160800 2.514722 3.059480 1.099743 0.000000 6 H 2.177833 3.082288 2.514722 1.097987 1.762563 7 C 2.540525 2.772066 2.758106 1.504133 2.142769 8 H 2.873961 2.666075 3.174376 2.209195 2.558408 9 C 1.504133 2.141098 2.142769 2.540525 2.758106 10 H 2.209195 3.095836 2.558408 2.873961 3.174376 11 C 3.599732 3.982561 3.519340 2.521557 3.226840 12 H 3.908060 4.534177 3.738770 2.789957 3.544052 13 H 4.485812 4.699504 4.335829 3.511892 4.139856 14 C 2.521557 2.647168 3.226840 3.599732 3.519340 15 H 2.789957 2.459673 3.544052 3.908060 3.738770 16 H 3.511892 3.731290 4.139856 4.485812 4.335829 6 7 8 9 10 6 H 0.000000 7 C 2.141098 0.000000 8 H 3.095836 1.091869 0.000000 9 C 2.772066 3.877731 4.274123 0.000000 10 H 2.666075 4.274123 4.887107 1.091869 0.000000 11 C 2.647168 1.333487 2.093067 4.884491 5.067447 12 H 2.459673 2.118060 3.076248 4.989060 4.933266 13 H 3.731290 2.118902 2.436427 5.855448 6.104371 14 C 3.982561 4.884491 5.067447 1.333487 2.093067 15 H 4.534177 4.989060 4.933266 2.118060 3.076248 16 H 4.699504 5.855448 6.104371 2.118902 2.436427 11 12 13 14 15 11 C 0.000000 12 H 1.088488 0.000000 13 H 1.086829 1.849614 0.000000 14 C 6.019641 6.228301 6.942223 0.000000 15 H 6.228301 6.611884 7.049471 1.088488 0.000000 16 H 6.942223 7.049471 7.906657 1.086829 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 0.329866 -0.650277 0.259751 2 1 0 0.329866 -0.650277 1.357739 3 1 0 1.383545 -0.650277 -0.055198 4 6 0 -0.329866 0.650277 -0.259751 5 1 0 -1.383545 0.650277 0.055198 6 1 0 -0.329866 0.650277 -1.357739 7 6 0 0.353366 1.890115 0.248591 8 1 0 0.362410 2.015487 1.333201 9 6 0 -0.353366 -1.890115 -0.248591 10 1 0 -0.362410 -2.015487 -1.333201 11 6 0 0.944350 2.811398 -0.513093 12 1 0 0.962681 2.729085 -1.598310 13 1 0 1.428548 3.685216 -0.085084 14 6 0 -0.944350 -2.811398 0.513093 15 1 0 -0.962681 -2.729085 1.598310 16 1 0 -1.428548 -3.685216 0.085084 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3499081 1.3365124 1.3162029 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 211.4886194880 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) = -234.611720911 A.U. after 13 cycles Convg = 0.2194D-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. 21 vectors were produced by pass 5. 5 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.81D-15 Conv= 1.00D-12. Inverted reduced A of dimension 164 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 -- -10.18736 -10.18721 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80864 -0.76795 -0.70914 -0.63051 Alpha occ. eigenvalues -- -0.55582 -0.54728 -0.47484 -0.45812 -0.43917 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38020 -0.35062 -0.33826 Alpha occ. eigenvalues -- -0.32903 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01996 0.02740 0.10998 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19138 0.20592 0.24366 0.29688 0.31247 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48793 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53183 0.54846 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65083 0.66976 0.67848 0.68784 0.70388 Alpha virt. eigenvalues -- 0.74653 0.76290 0.79366 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90040 0.90129 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99385 1.10448 Alpha virt. eigenvalues -- 1.17507 1.18916 1.30453 1.30967 1.33677 Alpha virt. eigenvalues -- 1.37830 1.47354 1.48768 1.60925 1.62171 Alpha virt. eigenvalues -- 1.67717 1.71122 1.75444 1.85549 1.90205 Alpha virt. eigenvalues -- 1.91168 1.94119 1.98931 1.99923 2.01707 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20155 2.23360 2.25387 Alpha virt. eigenvalues -- 2.34893 2.35734 2.41831 2.46362 2.51946 Alpha virt. eigenvalues -- 2.59880 2.61720 2.78469 2.78814 2.85132 Alpha virt. eigenvalues -- 2.93633 4.10565 4.12834 4.18610 4.32154 Alpha virt. eigenvalues -- 4.39383 4.51480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054556 0.367798 0.363116 0.351905 -0.044001 -0.038449 2 H 0.367798 0.597703 -0.035513 -0.038449 -0.004592 0.005351 3 H 0.363116 -0.035513 0.596284 -0.044001 0.006300 -0.004592 4 C 0.351905 -0.038449 -0.044001 5.054556 0.363116 0.367798 5 H -0.044001 -0.004592 0.006300 0.363116 0.596284 -0.035513 6 H -0.038449 0.005351 -0.004592 0.367798 -0.035513 0.597703 7 C -0.041029 -0.002064 0.000499 0.388367 -0.032398 -0.037922 8 H -0.002108 0.004043 -0.000168 -0.056895 -0.001954 0.005398 9 C 0.388367 -0.037922 -0.032398 -0.041029 0.000499 -0.002064 10 H -0.056895 0.005398 -0.001954 -0.002108 -0.000168 0.004043 11 C -0.001593 0.000083 0.001649 -0.032348 0.000815 -0.006771 12 H 0.000191 0.000020 0.000066 -0.012412 0.000154 0.007088 13 H -0.000103 0.000005 -0.000051 0.004905 -0.000207 0.000054 14 C -0.032348 -0.006771 0.000815 -0.001593 0.001649 0.000083 15 H -0.012412 0.007088 0.000154 0.000191 0.000066 0.000020 16 H 0.004905 0.000054 -0.000207 -0.000103 -0.000051 0.000005 7 8 9 10 11 12 1 C -0.041029 -0.002108 0.388367 -0.056895 -0.001593 0.000191 2 H -0.002064 0.004043 -0.037922 0.005398 0.000083 0.000020 3 H 0.000499 -0.000168 -0.032398 -0.001954 0.001649 0.000066 4 C 0.388367 -0.056895 -0.041029 -0.002108 -0.032348 -0.012412 5 H -0.032398 -0.001954 0.000499 -0.000168 0.000815 0.000154 6 H -0.037922 0.005398 -0.002064 0.004043 -0.006771 0.007088 7 C 4.770321 0.367107 0.003960 0.000030 0.685016 -0.035271 8 H 0.367107 0.610159 0.000030 0.000006 -0.047498 0.006122 9 C 0.003960 0.000030 4.770321 0.367107 -0.000045 -0.000008 10 H 0.000030 0.000006 0.367107 0.610159 0.000000 0.000000 11 C 0.685016 -0.047498 -0.000045 0.000000 5.007019 0.368719 12 H -0.035271 0.006122 -0.000008 0.000000 0.368719 0.574897 13 H -0.024697 -0.008206 0.000002 0.000000 0.365377 -0.043772 14 C -0.000045 0.000000 0.685016 -0.047498 -0.000001 0.000000 15 H -0.000008 0.000000 -0.035271 0.006122 0.000000 0.000000 16 H 0.000002 0.000000 -0.024697 -0.008206 0.000000 0.000000 13 14 15 16 1 C -0.000103 -0.032348 -0.012412 0.004905 2 H 0.000005 -0.006771 0.007088 0.000054 3 H -0.000051 0.000815 0.000154 -0.000207 4 C 0.004905 -0.001593 0.000191 -0.000103 5 H -0.000207 0.001649 0.000066 -0.000051 6 H 0.000054 0.000083 0.000020 0.000005 7 C -0.024697 -0.000045 -0.000008 0.000002 8 H -0.008206 0.000000 0.000000 0.000000 9 C 0.000002 0.685016 -0.035271 -0.024697 10 H 0.000000 -0.047498 0.006122 -0.008206 11 C 0.365377 -0.000001 0.000000 0.000000 12 H -0.043772 0.000000 0.000000 0.000000 13 H 0.568436 0.000000 0.000000 0.000000 14 C 0.000000 5.007019 0.368719 0.365377 15 H 0.000000 0.368719 0.574897 -0.043772 16 H 0.000000 0.365377 -0.043772 0.568436 Mulliken atomic charges: 1 1 C -0.301901 2 H 0.137767 3 H 0.150001 4 C -0.301901 5 H 0.150001 6 H 0.137767 7 C -0.041869 8 H 0.123963 9 C -0.041869 10 H 0.123963 11 C -0.340423 12 H 0.134205 13 H 0.138256 14 C -0.340423 15 H 0.134205 16 H 0.138256 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014133 2 H 0.000000 3 H 0.000000 4 C -0.014133 5 H 0.000000 6 H 0.000000 7 C 0.082095 8 H 0.000000 9 C 0.082095 10 H 0.000000 11 C -0.067962 12 H 0.000000 13 H 0.000000 14 C -0.067962 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103801 2 H -0.041221 3 H -0.043820 4 C 0.103801 5 H -0.043820 6 H -0.041221 7 C 0.069915 8 H -0.013629 9 C 0.069915 10 H -0.013629 11 C -0.106825 12 H 0.017932 13 H 0.013847 14 C -0.106825 15 H 0.017932 16 H 0.013847 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018760 2 H 0.000000 3 H 0.000000 4 C 0.018760 5 H 0.000000 6 H 0.000000 7 C 0.056286 8 H 0.000000 9 C 0.056286 10 H 0.000000 11 C -0.075046 12 H 0.000000 13 H 0.000000 14 C -0.075046 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2641 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= -39.8099 YY= -39.0646 ZZ= -35.8430 XY= 1.5200 XZ= -0.3416 YZ= 0.5114 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5707 YY= -0.8255 ZZ= 2.3961 XY= 1.5200 XZ= -0.3416 YZ= 0.5114 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= -163.3066 YYYY= -994.1209 ZZZZ= -109.6660 XXXY= -137.2080 XXXZ= 13.7276 YYYX= -85.7876 YYYZ= 55.8940 ZZZX= 11.4908 ZZZY= 44.8063 XXYY= -189.7820 XXZZ= -46.3837 YYZZ= -178.0584 XXYZ= 17.1906 YYXZ= 3.1528 ZZXY= -39.6737 N-N= 2.114886194880D+02 E-N=-9.649440301643D+02 KE= 2.322234305706D+02 Symmetry AG KE= 1.176808752882D+02 Symmetry AU KE= 1.145425552823D+02 Exact polarizability: 46.953 22.145 82.235 -6.176 -9.975 60.686 Approx polarizability: 67.300 29.146 100.392 -13.252 -18.407 91.386 Full mass-weighted force constant matrix: Low frequencies --- -9.1811 -0.0013 -0.0012 -0.0009 6.4137 14.5418 Low frequencies --- 75.0794 81.0764 121.4425 Diagonal vibrational polarizability: 3.0458983 2.3404170 0.9396621 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 -- 75.0794 81.0764 121.3977 Red. masses -- 2.8192 2.5711 2.4711 Frc consts -- 0.0094 0.0100 0.0215 IR Inten -- 0.0363 0.1010 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.07 -0.02 -0.03 0.01 0.18 -0.12 -0.02 0.09 2 1 0.13 -0.06 -0.02 -0.15 -0.06 0.18 -0.30 0.03 0.09 3 1 0.12 -0.10 -0.03 0.00 0.07 0.29 -0.06 -0.15 0.27 4 6 0.13 -0.07 -0.02 -0.03 0.01 0.18 0.12 0.02 -0.09 5 1 0.12 -0.10 -0.03 0.00 0.07 0.29 0.06 0.15 -0.27 6 1 0.13 -0.06 -0.02 -0.15 -0.06 0.18 0.30 -0.03 -0.09 7 6 0.08 -0.06 0.01 0.08 0.03 0.00 0.13 -0.01 -0.04 8 1 0.24 -0.18 0.02 0.27 0.10 -0.01 0.26 -0.13 -0.02 9 6 0.08 -0.06 0.01 0.08 0.03 0.00 -0.13 0.01 0.04 10 1 0.24 -0.18 0.02 0.27 0.10 -0.01 -0.26 0.13 0.02 11 6 -0.19 0.12 0.01 -0.04 -0.04 -0.17 -0.06 0.15 0.00 12 1 -0.36 0.26 0.00 -0.23 -0.12 -0.17 -0.19 0.29 -0.01 13 1 -0.25 0.14 0.04 0.05 -0.02 -0.32 -0.09 0.14 0.05 14 6 -0.19 0.12 0.01 -0.04 -0.04 -0.17 0.06 -0.15 0.00 15 1 -0.36 0.26 0.00 -0.23 -0.12 -0.17 0.19 -0.29 0.01 16 1 -0.25 0.14 0.04 0.05 -0.02 -0.32 0.09 -0.14 -0.05 4 5 6 AU AG AG Frequencies -- 222.1284 350.0086 395.6440 Red. masses -- 1.7613 2.4900 1.9747 Frc consts -- 0.0512 0.1797 0.1821 IR Inten -- 0.1542 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.05 0.05 -0.02 -0.07 -0.08 -0.09 -0.04 -0.03 2 1 0.19 -0.08 0.04 0.14 -0.10 -0.08 -0.29 -0.16 -0.03 3 1 0.10 -0.13 -0.04 -0.06 -0.12 -0.21 -0.03 -0.07 0.18 4 6 0.12 -0.05 0.05 0.02 0.07 0.08 0.09 0.04 0.03 5 1 0.10 -0.13 -0.04 0.06 0.12 0.21 0.03 0.07 -0.18 6 1 0.19 -0.08 0.04 -0.14 0.10 0.08 0.29 0.16 0.03 7 6 -0.08 0.07 0.01 0.01 0.17 -0.01 0.02 0.03 0.14 8 1 -0.35 0.28 -0.01 -0.20 0.36 -0.03 -0.06 0.16 0.13 9 6 -0.08 0.07 0.01 -0.01 -0.17 0.01 -0.02 -0.03 -0.14 10 1 -0.35 0.28 -0.01 0.20 -0.36 0.03 0.06 -0.16 -0.13 11 6 -0.03 -0.01 -0.04 0.06 0.15 -0.02 -0.06 -0.07 -0.04 12 1 0.22 -0.24 -0.02 0.30 0.03 -0.01 -0.09 -0.38 -0.02 13 1 -0.23 0.14 -0.12 -0.12 0.25 -0.02 -0.11 0.08 -0.31 14 6 -0.03 -0.01 -0.04 -0.06 -0.15 0.02 0.06 0.07 0.04 15 1 0.22 -0.24 -0.02 -0.30 -0.03 0.01 0.09 0.38 0.02 16 1 -0.23 0.14 -0.12 0.12 -0.25 0.02 0.11 -0.08 0.31 7 8 9 AU AG AU Frequencies -- 463.2218 627.4587 671.3649 Red. masses -- 1.9542 1.5413 1.4710 Frc consts -- 0.2471 0.3575 0.3906 IR Inten -- 2.9238 0.0000 20.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.07 0.03 -0.04 0.01 -0.04 0.04 -0.03 2 1 0.26 0.23 -0.07 -0.14 -0.07 0.01 -0.17 0.11 -0.03 3 1 -0.03 0.04 -0.28 0.08 0.09 0.18 0.01 0.20 0.11 4 6 0.03 0.09 -0.07 -0.03 0.04 -0.01 -0.04 0.04 -0.03 5 1 -0.03 0.04 -0.28 -0.08 -0.09 -0.18 0.01 0.20 0.11 6 1 0.26 0.23 -0.07 0.14 0.07 -0.01 -0.17 0.11 -0.03 7 6 0.00 0.01 0.13 -0.08 0.11 0.03 0.11 -0.07 0.02 8 1 0.09 -0.05 0.13 0.23 -0.03 0.04 -0.20 0.07 0.01 9 6 0.00 0.01 0.13 0.08 -0.11 -0.03 0.11 -0.07 0.02 10 1 0.09 -0.05 0.13 -0.23 0.03 -0.04 -0.20 0.07 0.01 11 6 -0.05 -0.09 -0.02 0.04 0.02 -0.01 -0.02 -0.01 0.01 12 1 -0.27 -0.27 -0.01 -0.28 0.14 -0.03 0.23 -0.21 0.03 13 1 0.10 -0.06 -0.26 0.46 -0.19 -0.06 -0.42 0.25 -0.06 14 6 -0.05 -0.09 -0.02 -0.04 -0.02 0.01 -0.02 -0.01 0.01 15 1 -0.27 -0.27 -0.01 0.28 -0.14 0.03 0.23 -0.21 0.03 16 1 0.10 -0.06 -0.26 -0.46 0.19 0.06 -0.42 0.25 -0.06 10 11 12 AU AU AG Frequencies -- 790.3569 940.1059 941.3904 Red. masses -- 1.2098 2.0211 1.3301 Frc consts -- 0.4453 1.0524 0.6945 IR Inten -- 4.1093 10.8621 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.05 0.08 0.12 0.05 0.02 0.00 0.01 2 1 -0.43 0.16 -0.05 0.09 0.16 0.05 0.02 0.02 0.01 3 1 0.20 -0.18 0.41 0.08 0.15 0.06 0.02 0.02 0.01 4 6 0.06 0.02 -0.05 0.08 0.12 0.05 -0.02 0.00 -0.01 5 1 0.20 -0.18 0.41 0.08 0.15 0.06 -0.02 -0.02 -0.01 6 1 -0.43 0.16 -0.05 0.09 0.16 0.05 -0.02 -0.02 -0.01 7 6 -0.04 0.02 0.01 -0.05 -0.05 -0.06 -0.02 0.02 0.00 8 1 -0.02 -0.08 0.02 0.03 0.03 -0.07 0.00 -0.03 0.01 9 6 -0.04 0.02 0.01 -0.05 -0.05 -0.06 0.02 -0.02 0.00 10 1 -0.02 -0.08 0.02 0.03 0.03 -0.07 0.00 0.03 -0.01 11 6 -0.01 -0.01 0.01 -0.01 -0.12 -0.02 0.11 -0.05 0.01 12 1 -0.08 -0.08 0.02 -0.06 0.35 -0.05 -0.43 0.19 -0.02 13 1 0.10 -0.04 -0.06 -0.33 -0.13 0.36 -0.41 0.29 -0.09 14 6 -0.01 -0.01 0.01 -0.01 -0.12 -0.02 -0.11 0.05 -0.01 15 1 -0.08 -0.08 0.02 -0.06 0.35 -0.05 0.43 -0.19 0.02 16 1 0.10 -0.04 -0.06 -0.33 -0.13 0.36 0.41 -0.29 0.09 13 14 15 AU AG AG Frequencies -- 942.7980 944.6889 1004.4665 Red. masses -- 1.4022 1.4283 1.8623 Frc consts -- 0.7343 0.7510 1.1071 IR Inten -- 63.3270 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.05 0.00 0.10 0.12 0.12 -0.04 2 1 -0.04 -0.05 -0.02 0.24 0.14 0.10 -0.21 0.08 -0.04 3 1 -0.02 -0.06 -0.01 -0.01 -0.04 -0.10 0.20 0.37 0.27 4 6 -0.02 -0.04 -0.02 -0.05 0.00 -0.10 -0.12 -0.12 0.04 5 1 -0.02 -0.06 -0.01 0.01 0.04 0.10 -0.20 -0.37 -0.27 6 1 -0.04 -0.05 -0.02 -0.24 -0.14 -0.10 0.21 -0.08 0.04 7 6 -0.02 0.04 0.02 0.03 0.01 0.02 0.06 0.01 0.04 8 1 0.01 -0.02 0.02 -0.13 -0.20 0.05 0.23 0.09 0.04 9 6 -0.02 0.04 0.02 -0.03 -0.01 -0.02 -0.06 -0.01 -0.04 10 1 0.01 -0.02 0.02 0.13 0.20 -0.05 -0.23 -0.09 -0.04 11 6 0.11 -0.03 0.01 0.01 0.06 0.04 0.02 0.05 -0.01 12 1 -0.44 0.16 -0.01 -0.10 -0.36 0.07 0.22 -0.08 0.00 13 1 -0.36 0.31 -0.15 0.17 0.16 -0.35 -0.11 0.16 -0.08 14 6 0.11 -0.03 0.01 -0.01 -0.06 -0.04 -0.02 -0.05 0.01 15 1 -0.44 0.16 -0.01 0.10 0.36 -0.07 -0.22 0.08 0.00 16 1 -0.36 0.31 -0.15 -0.17 -0.16 0.35 0.11 -0.16 0.08 16 17 18 AG AU AG Frequencies -- 1035.5324 1040.3319 1046.3715 Red. masses -- 2.7246 1.0788 1.2399 Frc consts -- 1.7214 0.6879 0.7999 IR Inten -- 0.0000 19.8671 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.20 -0.08 -0.01 -0.01 0.00 0.06 -0.01 0.00 2 1 0.00 0.37 -0.08 -0.01 0.08 0.00 -0.07 -0.01 0.00 3 1 -0.20 0.20 -0.20 -0.02 -0.11 -0.04 0.07 0.02 0.07 4 6 0.17 -0.20 0.08 -0.01 -0.01 0.00 -0.06 0.01 0.00 5 1 0.20 -0.20 0.20 -0.02 -0.11 -0.04 -0.07 -0.02 -0.07 6 1 0.00 -0.37 0.08 -0.01 0.08 0.00 0.07 0.01 0.00 7 6 -0.02 0.03 0.00 -0.04 0.03 0.01 0.08 -0.04 0.01 8 1 -0.15 0.05 0.00 0.51 -0.20 0.03 -0.48 0.33 -0.03 9 6 0.02 -0.03 0.00 -0.04 0.03 0.01 -0.08 0.04 -0.01 10 1 0.15 -0.05 0.00 0.51 -0.20 0.03 0.48 -0.33 0.03 11 6 0.02 0.03 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.00 12 1 -0.24 0.03 0.01 0.32 -0.11 0.00 -0.25 0.17 -0.02 13 1 0.24 -0.04 -0.11 -0.22 0.10 0.03 0.17 -0.10 0.01 14 6 -0.02 -0.03 -0.02 0.00 -0.01 -0.01 0.01 -0.01 0.00 15 1 0.24 -0.03 -0.01 0.32 -0.11 0.00 0.25 -0.17 0.02 16 1 -0.24 0.04 0.11 -0.22 0.10 0.03 -0.17 0.10 -0.01 19 20 21 AU AG AU Frequencies -- 1071.5098 1205.3390 1254.6014 Red. masses -- 1.3345 2.0862 1.4010 Frc consts -- 0.9028 1.7858 1.2993 IR Inten -- 9.6381 0.0000 0.5864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.03 -0.01 0.04 0.14 0.02 -0.04 -0.06 2 1 -0.05 0.29 -0.03 0.32 0.17 0.14 -0.15 -0.40 -0.06 3 1 -0.04 -0.30 -0.03 -0.09 0.09 -0.16 0.05 0.47 0.06 4 6 -0.04 -0.05 -0.03 0.01 -0.04 -0.14 0.02 -0.04 -0.06 5 1 -0.04 -0.30 -0.03 0.09 -0.09 0.16 0.05 0.47 0.06 6 1 -0.05 0.29 -0.03 -0.32 -0.17 -0.14 -0.15 -0.40 -0.06 7 6 0.05 0.02 0.07 0.04 0.07 0.12 0.00 0.07 0.08 8 1 0.02 0.41 0.03 0.14 0.27 0.10 0.08 0.06 0.08 9 6 0.05 0.02 0.07 -0.04 -0.07 -0.12 0.00 0.07 0.08 10 1 0.02 0.41 0.03 -0.14 -0.27 -0.10 0.08 0.06 0.08 11 6 -0.01 -0.01 -0.05 -0.02 -0.05 -0.05 -0.02 -0.03 -0.03 12 1 0.07 0.28 -0.07 0.14 0.23 -0.06 0.06 0.13 -0.03 13 1 -0.03 -0.11 0.19 -0.09 -0.14 0.23 -0.03 -0.11 0.15 14 6 -0.01 -0.01 -0.05 0.02 0.05 0.05 -0.02 -0.03 -0.03 15 1 0.07 0.28 -0.07 -0.14 -0.23 0.06 0.06 0.13 -0.03 16 1 -0.03 -0.11 0.19 0.09 0.14 -0.23 -0.03 -0.11 0.15 22 23 24 AU AG AG Frequencies -- 1293.7798 1328.4888 1343.6446 Red. masses -- 1.2677 1.1003 1.2473 Frc consts -- 1.2502 1.1441 1.3268 IR Inten -- 6.4829 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.01 0.04 0.01 -0.02 0.02 0.00 -0.04 2 1 -0.01 0.47 0.01 -0.05 0.38 -0.02 -0.07 0.26 -0.04 3 1 0.01 0.46 -0.01 0.07 -0.48 0.07 0.05 -0.20 0.05 4 6 0.02 -0.09 0.01 -0.04 -0.01 0.02 -0.02 0.00 0.04 5 1 0.01 0.46 -0.01 -0.07 0.48 -0.07 -0.05 0.20 -0.05 6 1 -0.01 0.47 0.01 0.05 -0.38 0.02 0.07 -0.26 0.04 7 6 -0.04 -0.01 -0.03 0.00 0.02 -0.01 0.00 0.02 0.06 8 1 0.12 0.16 -0.05 0.17 0.23 -0.04 -0.26 -0.46 0.13 9 6 -0.04 -0.01 -0.03 0.00 -0.02 0.01 0.00 -0.02 -0.06 10 1 0.12 0.16 -0.05 -0.17 -0.23 0.04 0.26 0.46 -0.13 11 6 0.01 0.01 0.03 -0.01 -0.02 0.03 0.01 0.00 -0.07 12 1 -0.06 -0.05 0.03 -0.07 -0.12 0.05 0.13 0.21 -0.08 13 1 0.07 0.03 -0.08 -0.02 -0.03 0.06 -0.02 -0.02 0.02 14 6 0.01 0.01 0.03 0.01 0.02 -0.03 -0.01 0.00 0.07 15 1 -0.06 -0.05 0.03 0.07 0.12 -0.05 -0.13 -0.21 0.08 16 1 0.07 0.03 -0.08 0.02 0.03 -0.06 0.02 0.02 -0.02 25 26 27 AU AG AG Frequencies -- 1348.0302 1388.8708 1478.9034 Red. masses -- 1.2298 1.3860 1.1721 Frc consts -- 1.3167 1.5752 1.5104 IR Inten -- 1.3374 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.01 0.13 0.02 0.00 -0.03 0.01 2 1 -0.03 -0.21 -0.02 0.08 -0.50 0.02 -0.15 0.14 0.00 3 1 0.01 -0.08 0.00 0.02 -0.43 0.04 -0.05 -0.01 -0.17 4 6 0.00 0.03 -0.02 -0.01 -0.13 -0.02 0.00 0.03 -0.01 5 1 0.01 -0.08 0.00 -0.02 0.43 -0.04 0.05 0.01 0.17 6 1 -0.03 -0.21 -0.02 -0.08 0.50 -0.02 0.15 -0.14 0.00 7 6 0.01 0.00 -0.05 -0.02 -0.01 0.02 -0.04 -0.06 0.02 8 1 0.29 0.48 -0.12 -0.01 0.00 0.02 0.10 0.15 -0.01 9 6 0.01 0.00 -0.05 0.02 0.01 -0.02 0.04 0.06 -0.02 10 1 0.29 0.48 -0.12 0.01 0.00 -0.02 -0.10 -0.15 0.01 11 6 -0.02 -0.02 0.07 0.01 0.01 -0.01 -0.01 -0.01 0.02 12 1 -0.15 -0.26 0.10 0.05 0.13 -0.02 0.21 0.35 -0.01 13 1 -0.03 -0.02 0.06 0.06 0.04 -0.11 0.11 0.16 -0.42 14 6 -0.02 -0.02 0.07 -0.01 -0.01 0.01 0.01 0.01 -0.02 15 1 -0.15 -0.26 0.10 -0.05 -0.13 0.02 -0.21 -0.35 0.01 16 1 -0.03 -0.02 0.06 -0.06 -0.04 0.11 -0.11 -0.16 0.42 28 29 30 AU AG AU Frequencies -- 1481.5404 1514.2498 1528.8844 Red. masses -- 1.1734 1.0996 1.0973 Frc consts -- 1.5174 1.4855 1.5112 IR Inten -- 1.5123 0.0000 5.6537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.05 -0.02 -0.04 -0.05 -0.01 -0.04 2 1 -0.08 0.11 0.01 0.47 0.07 -0.02 0.49 0.03 -0.02 3 1 -0.04 -0.01 -0.11 0.12 0.03 0.46 0.12 0.02 0.48 4 6 0.00 -0.03 0.01 0.05 0.02 0.04 -0.05 -0.01 -0.04 5 1 -0.04 -0.01 -0.11 -0.12 -0.03 -0.46 0.12 0.02 0.48 6 1 -0.08 0.11 0.01 -0.47 -0.07 0.02 0.49 0.03 -0.02 7 6 0.04 0.06 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.00 8 1 -0.11 -0.17 0.01 0.01 0.05 -0.01 0.01 -0.02 0.00 9 6 0.04 0.06 -0.02 0.01 0.02 0.00 0.00 0.01 0.00 10 1 -0.11 -0.17 0.01 -0.01 -0.05 0.01 0.01 -0.02 0.00 11 6 0.01 0.01 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 12 1 -0.22 -0.36 0.01 0.05 0.11 0.00 -0.03 -0.07 0.00 13 1 -0.12 -0.16 0.44 0.04 0.04 -0.13 -0.03 -0.02 0.08 14 6 0.01 0.01 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 15 1 -0.22 -0.36 0.01 -0.05 -0.11 0.00 -0.03 -0.07 0.00 16 1 -0.12 -0.16 0.44 -0.04 -0.04 0.13 -0.03 -0.02 0.08 31 32 33 AG AU AG Frequencies -- 1732.3929 1735.6676 3032.8426 Red. masses -- 4.3761 4.4240 1.0533 Frc consts -- 7.7381 7.8523 5.7085 IR Inten -- 0.0000 18.1802 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.03 -0.04 0.01 -0.05 0.00 -0.01 2 1 -0.05 -0.10 0.00 0.05 0.13 0.01 -0.01 0.00 0.31 3 1 0.02 0.10 0.02 -0.03 -0.06 -0.02 0.60 0.00 -0.19 4 6 -0.02 -0.03 0.01 -0.03 -0.04 0.01 0.05 0.00 0.01 5 1 -0.02 -0.10 -0.02 -0.03 -0.06 -0.02 -0.60 0.00 0.19 6 1 0.05 0.10 0.00 0.05 0.13 0.01 0.01 0.00 -0.31 7 6 0.14 0.22 -0.13 0.14 0.22 -0.13 0.00 0.00 0.00 8 1 -0.13 -0.23 -0.10 -0.14 -0.24 -0.10 0.00 0.00 -0.02 9 6 -0.14 -0.22 0.13 0.14 0.22 -0.13 0.00 0.00 0.00 10 1 0.13 0.23 0.10 -0.14 -0.24 -0.10 0.00 0.00 0.02 11 6 -0.12 -0.19 0.14 -0.12 -0.18 0.14 0.00 0.00 0.00 12 1 0.16 0.29 0.14 0.16 0.29 0.14 0.00 0.00 0.01 13 1 -0.01 -0.05 -0.32 -0.01 -0.05 -0.32 0.00 0.00 0.00 14 6 0.12 0.19 -0.14 -0.12 -0.18 0.14 0.00 0.00 0.00 15 1 -0.16 -0.29 -0.14 0.16 0.29 0.14 0.00 0.00 -0.01 16 1 0.01 0.05 0.32 -0.01 -0.05 -0.32 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3042.5272 3071.1340 3091.1960 Red. masses -- 1.0527 1.0887 1.0931 Frc consts -- 5.7416 6.0502 6.1543 IR Inten -- 54.0496 0.0000 36.2821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 -0.02 0.00 0.06 0.03 0.00 -0.06 2 1 -0.01 0.00 0.38 0.00 0.00 -0.63 0.00 0.00 0.59 3 1 0.57 0.00 -0.18 0.29 0.00 -0.08 -0.35 0.00 0.10 4 6 -0.05 0.00 -0.02 0.02 0.00 -0.06 0.03 0.00 -0.06 5 1 0.57 0.00 -0.18 -0.29 0.00 0.08 -0.35 0.00 0.10 6 1 -0.01 0.00 0.38 0.00 0.00 0.63 0.00 0.00 0.59 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.00 -0.01 -0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 -0.01 0.00 0.01 0.05 0.00 -0.01 -0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 37 38 39 AG AU AU Frequencies -- 3147.4507 3148.5025 3167.3457 Red. masses -- 1.0746 1.0746 1.0571 Frc consts -- 6.2722 6.2762 6.2480 IR Inten -- 0.0000 56.1732 15.0322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 -0.01 3 1 0.03 0.00 -0.01 -0.05 0.00 0.01 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.03 0.00 0.01 -0.05 0.00 0.01 0.01 0.00 0.00 6 1 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 -0.01 7 6 0.00 -0.01 -0.06 0.00 -0.01 -0.06 0.00 0.00 0.02 8 1 0.01 0.08 0.67 0.01 0.08 0.67 0.00 -0.02 -0.16 9 6 0.00 0.01 0.06 0.00 -0.01 -0.06 0.00 0.00 0.02 10 1 -0.01 -0.08 -0.67 0.01 0.08 0.67 0.00 -0.02 -0.16 11 6 0.01 0.01 0.00 0.00 0.01 0.00 0.02 0.03 -0.03 12 1 0.00 0.01 0.09 0.00 0.01 0.09 -0.01 0.05 0.55 13 1 -0.07 -0.13 -0.07 -0.07 -0.13 -0.07 -0.18 -0.32 -0.17 14 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.02 0.03 -0.03 15 1 0.00 -0.01 -0.09 0.00 0.01 0.09 -0.01 0.05 0.55 16 1 0.07 0.13 0.07 -0.07 -0.13 -0.07 -0.18 -0.32 -0.17 40 41 42 AG AG AU Frequencies -- 3167.6002 3245.4509 3245.4776 Red. masses -- 1.0573 1.1060 1.1061 Frc consts -- 6.2506 6.8639 6.8642 IR Inten -- 0.0000 0.0000 45.8170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 7 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 0.02 0.16 0.00 0.01 0.08 0.00 -0.01 -0.08 9 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 -0.02 -0.16 0.00 -0.01 -0.08 0.00 -0.01 -0.08 11 6 -0.02 -0.03 0.04 -0.02 -0.04 -0.05 0.02 0.04 0.05 12 1 0.01 -0.05 -0.55 -0.01 0.03 0.42 0.01 -0.03 -0.43 13 1 0.18 0.32 0.17 0.25 0.45 0.22 -0.25 -0.45 -0.22 14 6 0.02 0.03 -0.04 0.02 0.04 0.05 0.02 0.04 0.05 15 1 -0.01 0.05 0.55 0.01 -0.03 -0.42 0.01 -0.03 -0.43 16 1 -0.18 -0.32 -0.17 -0.25 -0.45 -0.22 -0.25 -0.45 -0.22 ------------------- - 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 1 and mass 1.00000 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00000 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 -- 110.382351350.336331371.17251 X 0.26456 0.03354 0.96379 Y 0.95925 0.09370 -0.26657 Z -0.09925 0.99504 -0.00739 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78467 0.06414 0.06317 Rotational constants (GHZ): 16.34991 1.33651 1.31620 Zero-point vibrational energy 375381.3 (Joules/Mol) 89.71828 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.02 116.65 174.66 319.59 503.58 (Kelvin) 569.24 666.47 902.77 965.94 1137.15 1352.60 1354.45 1356.47 1359.19 1445.20 1489.90 1496.80 1505.49 1541.66 1734.21 1805.09 1861.46 1911.40 1933.20 1939.51 1998.27 2127.81 2131.60 2178.67 2199.72 2492.52 2497.24 4363.58 4377.51 4418.67 4447.54 4528.47 4529.99 4557.10 4557.46 4669.47 4669.51 Zero-point correction= 0.142975 (Hartree/Particle) Thermal correction to Energy= 0.150307 Thermal correction to Enthalpy= 0.151251 Thermal correction to Gibbs Free Energy= 0.111424 Sum of electronic and zero-point Energies= -234.468746 Sum of electronic and thermal Energies= -234.461414 Sum of electronic and thermal Enthalpies= -234.460470 Sum of electronic and thermal Free Energies= -234.500297 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.319 25.390 83.823 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.127 Rotational 0.889 2.981 26.816 Vibrational 92.541 19.428 17.881 Vibration 1 0.599 1.966 4.016 Vibration 2 0.600 1.962 3.865 Vibration 3 0.609 1.931 3.078 Vibration 4 0.648 1.807 1.942 Vibration 5 0.727 1.575 1.166 Vibration 6 0.762 1.479 0.979 Vibration 7 0.821 1.332 0.757 Q Log10(Q) Ln(Q) Total Bot 0.560834D-51 -51.251166 -118.010171 Total V=0 0.325624D+15 14.512717 33.416765 Vib (Bot) 0.118739D-63 -63.925405 -147.193685 Vib (Bot) 1 0.274504D+01 0.438548 1.009795 Vib (Bot) 2 0.253969D+01 0.404781 0.932042 Vib (Bot) 3 0.168283D+01 0.226039 0.520474 Vib (Bot) 4 0.889695D+00 -0.050759 -0.116876 Vib (Bot) 5 0.527126D+00 -0.278086 -0.640316 Vib (Bot) 6 0.451929D+00 -0.344930 -0.794231 Vib (Bot) 7 0.366205D+00 -0.436276 -1.004562 Vib (V=0) 0.689410D+02 1.838478 4.233251 Vib (V=0) 1 0.329020D+01 0.517223 1.190949 Vib (V=0) 2 0.308844D+01 0.489739 1.127666 Vib (V=0) 3 0.225553D+01 0.353249 0.813387 Vib (V=0) 4 0.152057D+01 0.182006 0.419083 Vib (V=0) 5 0.122654D+01 0.088682 0.204198 Vib (V=0) 6 0.117397D+01 0.069658 0.160394 Vib (V=0) 7 0.111976D+01 0.049126 0.113117 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.291861D+08 7.465176 17.189203 Rotational 0.161832D+06 5.209063 11.994311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103687 0.000025461 0.000062845 2 1 -0.000014166 -0.000005217 -0.000013844 3 1 -0.000012369 0.000007063 -0.000006898 4 6 -0.000103687 -0.000025461 -0.000062845 5 1 0.000012369 -0.000007063 0.000006898 6 1 0.000014166 0.000005217 0.000013844 7 6 0.000047289 0.000038425 0.000028591 8 1 -0.000022729 -0.000018368 0.000004324 9 6 -0.000047289 -0.000038425 -0.000028591 10 1 0.000022729 0.000018368 -0.000004324 11 6 -0.000004590 -0.000019140 -0.000003956 12 1 0.000003053 0.000010205 -0.000016573 13 1 0.000004361 0.000016957 -0.000009888 14 6 0.000004590 0.000019140 0.000003956 15 1 -0.000003053 -0.000010205 0.000016573 16 1 -0.000004361 -0.000016957 0.000009888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103687 RMS 0.000030698 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000014( 1) 3 H 1 -0.000010( 2) 2 0.000021( 16) 4 C 1 0.000035( 3) 2 0.000119( 17) 3 -0.000116( 30) 0 5 H 4 -0.000010( 4) 1 -0.000023( 18) 2 0.000011( 31) 0 6 H 4 -0.000014( 5) 1 -0.000004( 19) 2 -0.000029( 32) 0 7 C 4 0.000036( 6) 1 0.000011( 20) 2 0.000055( 33) 0 8 H 7 0.000002( 7) 4 -0.000057( 21) 1 -0.000019( 34) 0 9 C 1 0.000036( 8) 4 0.000011( 22) 7 -0.000027( 35) 0 10 H 9 0.000002( 9) 1 -0.000057( 23) 4 0.000019( 36) 0 11 C 7 0.000024( 10) 4 -0.000059( 24) 1 0.000013( 37) 0 12 H 11 0.000016( 11) 7 0.000023( 25) 4 0.000006( 38) 0 13 H 11 0.000012( 12) 7 0.000032( 26) 4 -0.000009( 39) 0 14 C 9 0.000024( 13) 1 -0.000059( 27) 4 -0.000013( 40) 0 15 H 14 0.000016( 14) 9 0.000023( 28) 1 -0.000006( 41) 0 16 H 14 0.000012( 15) 9 0.000032( 29) 1 0.000009( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000118980 RMS 0.000037111 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 --- 0.00572 0.00684 0.00717 0.03110 0.03150 Eigenvalues --- 0.07274 0.07582 0.07656 0.11624 0.12286 Eigenvalues --- 0.12296 0.13881 0.14400 0.14638 0.15417 Eigenvalues --- 0.20588 0.20899 0.21126 0.26112 0.27075 Eigenvalues --- 0.27554 0.29032 0.31616 0.31655 0.31730 Eigenvalues --- 0.32909 0.33144 0.33641 0.34057 0.34862 Eigenvalues --- 0.35323 0.35587 0.35691 0.36339 0.37320 Eigenvalues --- 0.37321 0.40937 0.45044 0.45429 0.64602 Eigenvalues --- 0.64963 0.68938 Angle between quadratic step and forces= 55.48 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.07490 -0.00001 0.00000 -0.00006 -0.00006 2.07483 B2 2.07821 -0.00001 0.00000 -0.00006 -0.00006 2.07815 B3 2.92546 0.00004 0.00000 0.00004 0.00004 2.92550 B4 2.07821 -0.00001 0.00000 -0.00006 -0.00006 2.07816 B5 2.07490 -0.00001 0.00000 -0.00006 -0.00006 2.07484 B6 2.84240 0.00004 0.00000 0.00018 0.00018 2.84258 B7 2.06333 0.00000 0.00000 -0.00001 -0.00001 2.06333 B8 2.84240 0.00004 0.00000 0.00031 0.00031 2.84271 B9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 B10 2.51993 0.00002 0.00000 0.00002 0.00002 2.51994 B11 2.05694 0.00002 0.00000 0.00005 0.00005 2.05699 B12 2.05381 0.00001 0.00000 0.00004 0.00004 2.05385 B13 2.51993 0.00002 0.00000 0.00001 0.00001 2.51994 B14 2.05694 0.00002 0.00000 0.00005 0.00005 2.05699 B15 2.05381 0.00001 0.00000 0.00004 0.00004 2.05385 A1 1.86125 0.00002 0.00000 0.00027 0.00027 1.86152 A2 1.91301 0.00012 0.00000 0.00064 0.00064 1.91366 A3 1.88831 -0.00002 0.00000 -0.00010 -0.00010 1.88821 A4 1.91301 0.00000 0.00000 -0.00011 -0.00011 1.91291 A5 1.96654 0.00001 0.00000 0.00008 0.00008 1.96662 A6 2.01987 -0.00006 0.00000 -0.00014 -0.00014 2.01972 A7 1.96654 0.00001 0.00000 -0.00038 -0.00038 1.96616 A8 2.01987 -0.00006 0.00000 -0.00014 -0.00014 2.01973 A9 2.18677 -0.00006 0.00000 -0.00016 -0.00016 2.18661 A10 2.12316 0.00002 0.00000 0.00002 0.00002 2.12318 A11 2.12701 0.00003 0.00000 0.00014 0.00014 2.12715 A12 2.18677 -0.00006 0.00000 -0.00015 -0.00015 2.18662 A13 2.12316 0.00002 0.00000 0.00002 0.00002 2.12318 A14 2.12701 0.00003 0.00000 0.00015 0.00015 2.12716 D1 -2.04024 -0.00012 0.00000 -0.00113 -0.00113 -2.04137 D2 -1.11845 0.00001 0.00000 0.00094 0.00094 -1.11751 D3 3.14159 -0.00003 0.00000 0.00082 0.00082 3.14241 D4 1.00315 0.00005 0.00000 0.00100 0.00100 1.00415 D5 -1.05806 -0.00002 0.00000 -0.00058 -0.00058 -1.05864 D6 3.14159 -0.00003 0.00000 0.00040 0.00040 3.14199 D7 1.05806 0.00002 0.00000 0.00056 0.00056 1.05862 D8 2.06994 0.00001 0.00000 -0.00031 -0.00031 2.06963 D9 0.01227 0.00001 0.00000 -0.00007 -0.00007 0.01220 D10 -3.13433 -0.00001 0.00000 -0.00020 -0.00020 -3.13453 D11 -2.06994 -0.00001 0.00000 0.00027 0.00027 -2.06967 D12 -0.01227 -0.00001 0.00000 0.00009 0.00009 -0.01218 D13 3.13433 0.00001 0.00000 0.00023 0.00023 3.13456 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001126 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.647028D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.098 -DE/DX = 0.0 ! ! B2 1.0997 -DE/DX = 0.0 ! ! B3 1.5481 -DE/DX = 0.0 ! ! B4 1.0997 -DE/DX = 0.0 ! ! B5 1.098 -DE/DX = 0.0 ! ! B6 1.5041 -DE/DX = 0.0 ! ! B7 1.0919 -DE/DX = 0.0 ! ! B8 1.5041 -DE/DX = 0.0 ! ! B9 1.0919 -DE/DX = 0.0 ! ! B10 1.3335 -DE/DX = 0.0 ! ! B11 1.0885 -DE/DX = 0.0 ! ! B12 1.0868 -DE/DX = 0.0 ! ! B13 1.3335 -DE/DX = 0.0 ! ! B14 1.0885 -DE/DX = 0.0 ! ! B15 1.0868 -DE/DX = 0.0 ! ! A1 106.6416 -DE/DX = 0.0 ! ! A2 109.6077 -DE/DX = 0.0001 ! ! A3 108.1922 -DE/DX = 0.0 ! ! A4 109.6077 -DE/DX = 0.0 ! ! A5 112.6746 -DE/DX = 0.0 ! ! A6 115.7298 -DE/DX = -0.0001 ! ! A7 112.6746 -DE/DX = 0.0 ! ! A8 115.7298 -DE/DX = -0.0001 ! ! A9 125.2927 -DE/DX = -0.0001 ! ! A10 121.648 -DE/DX = 0.0 ! ! A11 121.8687 -DE/DX = 0.0 ! ! A12 125.2927 -DE/DX = -0.0001 ! ! A13 121.648 -DE/DX = 0.0 ! ! A14 121.8687 -DE/DX = 0.0 ! ! D1 -116.8973 -DE/DX = -0.0001 ! ! D2 -64.0823 -DE/DX = 0.0 ! ! D3 180.0 -DE/DX = 0.0 ! ! D4 57.4761 -DE/DX = 0.0001 ! ! D5 -60.6224 -DE/DX = 0.0 ! ! D6 180.0 -DE/DX = 0.0 ! ! D7 60.6224 -DE/DX = 0.0 ! ! D8 118.599 -DE/DX = 0.0 ! ! D9 0.7031 -DE/DX = 0.0 ! ! D10 -179.584 -DE/DX = 0.0 ! ! D11 -118.599 -DE/DX = 0.0 ! ! D12 -0.7031 -DE/DX = 0.0 ! ! D13 179.584 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|23-Feb-2009|1||# freq=r eadisotopes rb3lyp/6-31g(d) geom=connectivity||1,5-HD Anti2 Freq||0,1| C|H,1,B1|H,1,B2,2,A1|C,1,B3,2,A2,3,D1,0|H,4,B4,1,A3,2,D2,0|H,4,B5,1,A4 ,2,D3,0|C,4,B6,1,A5,2,D4,0|H,7,B7,4,A6,1,D5,0|C,1,B8,4,A7,7,D6,0|H,9,B 9,1,A8,4,D7,0|C,7,B10,4,A9,1,D8,0|H,11,B11,7,A10,4,D9,0|H,11,B12,7,A11 ,4,D10,0|C,9,B13,1,A12,4,D11,0|H,14,B14,9,A13,1,D12,0|H,14,B15,9,A14,1 ,D13,0||B1=1.09798719|B2=1.09974259|B3=1.54808516|B4=1.09974259|B5=1.0 9798719|B6=1.50413308|B7=1.091869|B8=1.50413308|B9=1.091869|B10=1.3334 8714|B11=1.08848819|B12=1.08682945|B13=1.33348714|B14=1.08848819|B15=1 .08682945|A1=106.64161371|A2=109.60767579|A3=108.19219291|A4=109.60767 579|A5=112.67463499|A6=115.7297556|A7=112.67463499|A8=115.7297556|A9=1 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