Entering Link 1 = C:\G03W\l1.exe PID= 3628. 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 17-Mar-2011 ****************************************** %chk=APPHEXADIENEDFTfrequency.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=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//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=1/3; 99//99; -------------------- DFT ANTI 2 frequency -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 3 B4 2 A3 1 D2 0 C 4 B5 1 A4 2 D3 0 H 1 B6 4 A5 6 D4 0 H 1 B7 4 A6 6 D5 0 H 2 B8 1 A7 4 D6 0 H 2 B9 1 A8 4 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 1 A10 2 D9 0 H 5 B12 3 A11 2 D10 0 H 5 B13 3 A12 2 D11 0 H 6 B14 4 A13 1 D12 0 H 6 B15 4 A14 1 D13 0 Variables: B1 1.54812 B2 1.50406 B3 1.50406 B4 1.3335 B5 1.3335 B6 1.09974 B7 1.09797 B8 1.09974 B9 1.09797 B10 1.09189 B11 1.09189 B12 1.08682 B13 1.0885 B14 1.08682 B15 1.0885 A1 112.68572 A2 112.68572 A3 125.30887 A4 125.30887 A5 109.76959 A6 109.74378 A7 108.20265 A8 109.60856 A9 115.73739 A10 115.73739 A11 121.85531 A12 121.66739 A13 121.85531 A14 121.66739 D1 180. D2 118.68095 D3 -118.68095 D4 120.65373 D5 3.7636 D6 58.44136 D7 -57.47951 D8 -60.60371 D9 60.60371 D10 -179.62316 D11 0.66205 D12 179.62316 D13 -0.66205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.5481 calculate D2E/DX2 analytically ! ! B2 1.5041 calculate D2E/DX2 analytically ! ! B3 1.5041 calculate D2E/DX2 analytically ! ! B4 1.3335 calculate D2E/DX2 analytically ! ! B5 1.3335 calculate D2E/DX2 analytically ! ! B6 1.0997 calculate D2E/DX2 analytically ! ! B7 1.098 calculate D2E/DX2 analytically ! ! B8 1.0997 calculate D2E/DX2 analytically ! ! B9 1.098 calculate D2E/DX2 analytically ! ! B10 1.0919 calculate D2E/DX2 analytically ! ! B11 1.0919 calculate D2E/DX2 analytically ! ! B12 1.0868 calculate D2E/DX2 analytically ! ! B13 1.0885 calculate D2E/DX2 analytically ! ! B14 1.0868 calculate D2E/DX2 analytically ! ! B15 1.0885 calculate D2E/DX2 analytically ! ! A1 112.6857 calculate D2E/DX2 analytically ! ! A2 112.6857 calculate D2E/DX2 analytically ! ! A3 125.3089 calculate D2E/DX2 analytically ! ! A4 125.3089 calculate D2E/DX2 analytically ! ! A5 109.7696 calculate D2E/DX2 analytically ! ! A6 109.7438 calculate D2E/DX2 analytically ! ! A7 108.2026 calculate D2E/DX2 analytically ! ! A8 109.6086 calculate D2E/DX2 analytically ! ! A9 115.7374 calculate D2E/DX2 analytically ! ! A10 115.7374 calculate D2E/DX2 analytically ! ! A11 121.8553 calculate D2E/DX2 analytically ! ! A12 121.6674 calculate D2E/DX2 analytically ! ! A13 121.8553 calculate D2E/DX2 analytically ! ! A14 121.6674 calculate D2E/DX2 analytically ! ! D1 180.0 calculate D2E/DX2 analytically ! ! D2 118.681 calculate D2E/DX2 analytically ! ! D3 -118.681 calculate D2E/DX2 analytically ! ! D4 120.6537 calculate D2E/DX2 analytically ! ! D5 3.7636 calculate D2E/DX2 analytically ! ! D6 58.4414 calculate D2E/DX2 analytically ! ! D7 -57.4795 calculate D2E/DX2 analytically ! ! D8 -60.6037 calculate D2E/DX2 analytically ! ! D9 60.6037 calculate D2E/DX2 analytically ! ! D10 -179.6232 calculate D2E/DX2 analytically ! ! D11 0.6621 calculate D2E/DX2 analytically ! ! D12 179.6232 calculate D2E/DX2 analytically ! ! D13 -0.6621 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 6 0 0.000000 0.000000 1.548121 3 6 0 1.387696 0.000000 2.128200 4 6 0 -1.387696 0.000000 -0.580079 5 6 0 1.897385 0.954686 2.907315 6 6 0 -1.897385 -0.954686 -1.359194 7 1 0 0.546768 0.890197 -0.343535 8 1 0 0.556037 -0.872115 -0.368469 9 1 0 -0.546768 -0.890197 1.891656 10 1 0 -0.556037 0.872115 1.916590 11 1 0 2.011362 -0.856931 1.865637 12 1 0 -2.011362 0.856931 -0.317516 13 1 0 2.912461 0.900173 3.291810 14 1 0 1.315596 1.828398 3.195387 15 1 0 -2.912461 -0.900173 -1.743689 16 1 0 -1.315596 -1.828398 -1.647266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548121 0.000000 3 C 2.540656 1.504058 0.000000 4 C 1.504058 2.540656 3.877831 0.000000 5 C 3.600553 2.521687 1.333503 4.885192 0.000000 6 C 2.521687 3.600553 4.885192 1.333503 6.020722 7 H 1.099737 2.160964 2.758457 2.142558 3.520845 8 H 1.097967 2.177862 2.772291 2.140902 3.983364 9 H 2.160964 1.099737 2.142558 2.758457 3.226305 10 H 2.177862 1.097967 2.140902 2.772291 2.647194 11 H 2.874110 2.209236 1.091893 4.274277 2.092855 12 H 2.209236 2.874110 4.274277 1.091893 5.068273 13 H 4.486508 3.511864 2.118775 5.856038 1.086824 14 H 3.909518 2.790577 2.118283 4.990488 1.088501 15 H 3.511864 4.486508 5.856038 2.118775 6.943124 16 H 2.790577 3.909518 4.990488 2.118283 6.230010 6 7 8 9 10 6 C 0.000000 7 H 3.226305 0.000000 8 H 2.647194 1.762513 0.000000 9 H 3.520845 3.059689 2.514890 0.000000 10 H 3.983364 2.514890 3.082296 1.762513 0.000000 11 H 5.068273 3.174576 2.666351 2.558478 3.095761 12 H 2.092855 2.558478 3.095761 3.174576 2.666351 13 H 6.943124 4.337319 4.700147 4.139097 3.731286 14 H 6.230010 3.741027 4.535502 3.543850 2.460246 15 H 1.086824 4.139097 3.731286 4.337319 4.700147 16 H 1.088501 3.543850 2.460246 3.741027 4.535502 11 12 13 14 15 11 H 0.000000 12 H 4.887308 0.000000 13 H 2.435850 6.105172 0.000000 14 H 3.076250 4.934864 1.849560 0.000000 15 H 6.105172 2.435850 7.907415 7.050960 0.000000 16 H 4.934864 3.076250 7.050960 6.614123 1.849560 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 0.000000 0.000000 -0.774060 2 6 0 0.000000 0.000000 0.774060 3 6 0 1.387696 0.000000 1.354140 4 6 0 -1.387696 0.000000 -1.354140 5 6 0 1.897385 0.954686 2.133255 6 6 0 -1.897385 -0.954686 -2.133255 7 1 0 0.546768 0.890197 -1.117595 8 1 0 0.556037 -0.872115 -1.142530 9 1 0 -0.546768 -0.890197 1.117595 10 1 0 -0.556037 0.872115 1.142530 11 1 0 2.011362 -0.856931 1.091576 12 1 0 -2.011362 0.856931 -1.091576 13 1 0 2.912461 0.900173 2.517750 14 1 0 1.315596 1.828398 2.421327 15 1 0 -2.912461 -0.900173 -2.517750 16 1 0 -1.315596 -1.828398 -2.421327 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2907031 1.3343903 1.3139302 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 211.4795102382 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) = -234.611718049 A.U. after 13 cycles Convg = 0.2327D-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. 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= 2.18D-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 -10.18722 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80864 -0.76795 -0.70915 -0.63054 Alpha occ. eigenvalues -- -0.55581 -0.54727 -0.47482 -0.45812 -0.43919 Alpha occ. eigenvalues -- -0.40103 -0.39953 -0.38023 -0.35060 -0.33825 Alpha occ. eigenvalues -- -0.32904 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01999 0.02737 0.10999 0.11370 0.12808 Alpha virt. eigenvalues -- 0.14705 0.15080 0.15791 0.18785 0.18832 Alpha virt. eigenvalues -- 0.19135 0.20594 0.24364 0.29689 0.31245 Alpha virt. eigenvalues -- 0.37524 0.37741 0.48791 0.51653 0.53040 Alpha virt. eigenvalues -- 0.53181 0.54841 0.58050 0.60567 0.60764 Alpha virt. eigenvalues -- 0.65086 0.66982 0.67846 0.68782 0.70389 Alpha virt. eigenvalues -- 0.74657 0.76274 0.79369 0.83498 0.84896 Alpha virt. eigenvalues -- 0.86698 0.87551 0.90038 0.90125 0.93155 Alpha virt. eigenvalues -- 0.93335 0.95929 0.96567 0.99387 1.10449 Alpha virt. eigenvalues -- 1.17498 1.18902 1.30462 1.30953 1.33665 Alpha virt. eigenvalues -- 1.37829 1.47373 1.48770 1.60929 1.62181 Alpha virt. eigenvalues -- 1.67712 1.71127 1.75435 1.85566 1.90199 Alpha virt. eigenvalues -- 1.91165 1.94114 1.98914 1.99922 2.01717 Alpha virt. eigenvalues -- 2.08912 2.13618 2.20159 2.23353 2.25401 Alpha virt. eigenvalues -- 2.34885 2.35739 2.41842 2.46356 2.51959 Alpha virt. eigenvalues -- 2.59871 2.61698 2.78488 2.78807 2.85136 Alpha virt. eigenvalues -- 2.93651 4.10562 4.12830 4.18611 4.32140 Alpha virt. eigenvalues -- 4.39381 4.51483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054557 0.351891 -0.040971 0.388388 -0.001576 -0.032353 2 C 0.351891 5.054557 0.388388 -0.040971 -0.032353 -0.001576 3 C -0.040971 0.388388 4.770176 0.003956 0.685013 -0.000046 4 C 0.388388 -0.040971 0.003956 4.770176 -0.000046 0.685013 5 C -0.001576 -0.032353 0.685013 -0.000046 5.007089 -0.000001 6 C -0.032353 -0.001576 -0.000046 0.685013 -0.000001 5.007089 7 H 0.363130 -0.043976 0.000494 -0.032411 0.001641 0.000804 8 H 0.367802 -0.038457 -0.002061 -0.037939 0.000083 -0.006769 9 H -0.043976 0.363130 -0.032411 0.000494 0.000804 0.001641 10 H -0.038457 0.367802 -0.037939 -0.002061 -0.006769 0.000083 11 H -0.002111 -0.056905 0.367097 0.000030 -0.047501 0.000000 12 H -0.056905 -0.002111 0.000030 0.367097 0.000000 -0.047501 13 H -0.000103 0.004905 -0.024681 0.000002 0.365369 0.000000 14 H 0.000191 -0.012401 -0.035270 -0.000007 0.368722 0.000000 15 H 0.004905 -0.000103 0.000002 -0.024681 0.000000 0.365369 16 H -0.012401 0.000191 -0.000007 -0.035270 0.000000 0.368722 7 8 9 10 11 12 1 C 0.363130 0.367802 -0.043976 -0.038457 -0.002111 -0.056905 2 C -0.043976 -0.038457 0.363130 0.367802 -0.056905 -0.002111 3 C 0.000494 -0.002061 -0.032411 -0.037939 0.367097 0.000030 4 C -0.032411 -0.037939 0.000494 -0.002061 0.000030 0.367097 5 C 0.001641 0.000083 0.000804 -0.006769 -0.047501 0.000000 6 C 0.000804 -0.006769 0.001641 0.000083 0.000000 -0.047501 7 H 0.596224 -0.035509 0.006295 -0.004588 -0.000168 -0.001952 8 H -0.035509 0.597679 -0.004588 0.005350 0.004040 0.005400 9 H 0.006295 -0.004588 0.596224 -0.035509 -0.001952 -0.000168 10 H -0.004588 0.005350 -0.035509 0.597679 0.005400 0.004040 11 H -0.000168 0.004040 -0.001952 0.005400 0.610208 0.000006 12 H -0.001952 0.005400 -0.000168 0.004040 0.000006 0.610208 13 H -0.000050 0.000005 -0.000208 0.000054 -0.008215 0.000000 14 H 0.000065 0.000019 0.000154 0.007084 0.006123 0.000000 15 H -0.000208 0.000054 -0.000050 0.000005 0.000000 -0.008215 16 H 0.000154 0.007084 0.000065 0.000019 0.000000 0.006123 13 14 15 16 1 C -0.000103 0.000191 0.004905 -0.012401 2 C 0.004905 -0.012401 -0.000103 0.000191 3 C -0.024681 -0.035270 0.000002 -0.000007 4 C 0.000002 -0.000007 -0.024681 -0.035270 5 C 0.365369 0.368722 0.000000 0.000000 6 C 0.000000 0.000000 0.365369 0.368722 7 H -0.000050 0.000065 -0.000208 0.000154 8 H 0.000005 0.000019 0.000054 0.007084 9 H -0.000208 0.000154 -0.000050 0.000065 10 H 0.000054 0.007084 0.000005 0.000019 11 H -0.008215 0.006123 0.000000 0.000000 12 H 0.000000 0.000000 -0.008215 0.006123 13 H 0.568457 -0.043779 0.000000 0.000000 14 H -0.043779 0.574891 0.000000 0.000000 15 H 0.000000 0.000000 0.568457 -0.043779 16 H 0.000000 0.000000 -0.043779 0.574891 Mulliken atomic charges: 1 1 C -0.302010 2 C -0.302010 3 C -0.041771 4 C -0.041771 5 C -0.340477 6 C -0.340477 7 H 0.150055 8 H 0.137805 9 H 0.150055 10 H 0.137805 11 H 0.123947 12 H 0.123947 13 H 0.138242 14 H 0.134210 15 H 0.138242 16 H 0.134210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014151 2 C -0.014151 3 C 0.082176 4 C 0.082176 5 C -0.068025 6 C -0.068025 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103970 2 C 0.103970 3 C 0.069795 4 C 0.069795 5 C -0.106796 6 C -0.106796 7 H -0.043810 8 H -0.041236 9 H -0.043810 10 H -0.041236 11 H -0.013679 12 H -0.013679 13 H 0.013803 14 H 0.017953 15 H 0.013803 16 H 0.017953 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018924 2 C 0.018924 3 C 0.056116 4 C 0.056116 5 C -0.075039 6 C -0.075039 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.4927 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= -37.4218 YY= -36.9909 ZZ= -40.3042 XY= -1.2564 XZ= 0.4454 YZ= 1.4479 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8172 YY= 1.2480 ZZ= -2.0652 XY= -1.2564 XZ= 0.4454 YZ= 1.4479 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= -487.6892 YYYY= -150.2326 ZZZZ= -652.2974 XXXY= -75.7850 XXXZ= -207.5762 YYYX= -73.7920 YYYZ= -83.5566 ZZZX= -237.1158 ZZZY= -75.5776 XXYY= -112.7810 XXZZ= -172.1771 YYZZ= -117.9494 XXYZ= -25.5844 YYXZ= -76.1651 ZZXY= -14.4173 N-N= 2.114795102382D+02 E-N=-9.649257062427D+02 KE= 2.322234159883D+02 Symmetry AG KE= 1.176809840285D+02 Symmetry AU KE= 1.145424319599D+02 Exact polarizability: 67.261 7.167 61.155 21.398 20.584 61.462 Approx polarizability: 85.268 10.524 94.627 22.034 31.620 79.176 Full mass-weighted force constant matrix: Low frequencies --- -5.4576 0.0002 0.0007 0.0009 10.6960 20.3563 Low frequencies --- 74.0431 79.9431 121.1510 Diagonal vibrational polarizability: 1.3013884 1.6255608 3.4317366 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 -- 74.0431 79.9431 121.1453 Red. masses -- 2.7484 2.6325 2.4705 Frc consts -- 0.0089 0.0099 0.0214 IR Inten -- 0.0268 0.1143 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.11 -0.07 0.17 0.02 0.04 0.14 0.00 2 6 -0.04 -0.07 0.11 -0.07 0.17 0.02 -0.04 -0.14 0.00 3 6 -0.03 -0.05 0.08 -0.06 -0.04 0.00 -0.07 -0.11 0.05 4 6 -0.03 -0.05 0.08 -0.06 -0.04 0.00 0.07 0.11 -0.05 5 6 0.07 0.11 -0.18 0.13 -0.13 -0.02 -0.04 0.04 -0.15 6 6 0.07 0.11 -0.18 0.13 -0.13 -0.02 0.04 -0.04 0.15 7 1 -0.04 -0.07 0.13 -0.18 0.24 0.02 -0.01 0.25 0.19 8 1 -0.04 -0.06 0.10 0.05 0.24 0.03 0.13 0.25 -0.12 9 1 -0.04 -0.07 0.13 -0.18 0.24 0.02 0.01 -0.25 -0.19 10 1 -0.04 -0.06 0.10 0.05 0.24 0.03 -0.13 -0.25 0.12 11 1 -0.10 -0.15 0.26 -0.22 -0.15 -0.01 -0.09 -0.18 0.22 12 1 -0.10 -0.15 0.26 -0.22 -0.15 -0.01 0.09 0.18 -0.22 13 1 0.09 0.14 -0.22 0.13 -0.31 -0.05 -0.04 0.10 -0.14 14 1 0.14 0.22 -0.37 0.29 -0.02 -0.01 -0.02 0.11 -0.33 15 1 0.09 0.14 -0.22 0.13 -0.31 -0.05 0.04 -0.10 0.14 16 1 0.14 0.22 -0.37 0.29 -0.02 -0.01 0.02 -0.11 0.33 4 5 6 AU AG AG Frequencies -- 219.6703 348.7620 394.0563 Red. masses -- 1.7665 2.4917 1.9869 Frc consts -- 0.0502 0.1786 0.1818 IR Inten -- 0.1548 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.11 -0.10 0.05 -0.02 -0.10 -0.03 0.01 2 6 0.07 0.04 -0.11 0.10 -0.05 0.02 0.10 0.03 -0.01 3 6 -0.01 -0.06 0.09 0.10 0.01 0.14 0.11 -0.10 -0.03 4 6 -0.01 -0.06 0.09 -0.10 -0.01 -0.14 -0.11 0.10 0.03 5 6 -0.05 0.02 0.02 0.11 0.05 0.10 -0.10 0.00 -0.03 6 6 -0.05 0.02 0.02 -0.11 -0.05 -0.10 0.10 0.00 0.03 7 1 -0.03 0.09 -0.14 -0.21 0.12 0.00 0.04 -0.16 -0.11 8 1 0.10 0.08 -0.17 -0.02 0.14 -0.12 -0.30 -0.16 0.00 9 1 -0.03 0.09 -0.14 0.21 -0.12 0.00 -0.04 0.16 0.11 10 1 0.10 0.08 -0.17 0.02 -0.14 0.12 0.30 0.16 0.00 11 1 -0.09 -0.21 0.39 0.05 -0.10 0.40 0.11 -0.13 0.10 12 1 -0.09 -0.21 0.39 -0.05 0.10 -0.40 -0.11 0.13 -0.10 13 1 -0.14 -0.05 0.26 0.04 -0.05 0.27 -0.19 0.18 0.22 14 1 0.01 0.15 -0.28 0.20 0.19 -0.11 -0.28 -0.04 -0.27 15 1 -0.14 -0.05 0.26 -0.04 0.05 -0.27 0.19 -0.18 -0.22 16 1 0.01 0.15 -0.28 -0.20 -0.19 0.11 0.28 0.04 0.27 7 8 9 AU AG AU Frequencies -- 462.6824 625.8391 669.2811 Red. masses -- 1.9643 1.5567 1.4869 Frc consts -- 0.2478 0.3592 0.3924 IR Inten -- 2.9116 0.0000 19.8447 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.09 0.01 0.01 -0.05 -0.02 0.00 0.06 2 6 0.03 0.08 0.09 -0.01 -0.01 0.05 -0.02 0.00 0.06 3 6 0.07 -0.10 -0.04 0.02 -0.07 0.12 0.05 0.05 -0.11 4 6 0.07 -0.10 -0.04 -0.02 0.07 -0.12 0.05 0.05 -0.11 5 6 -0.09 -0.02 -0.05 0.03 0.03 0.01 -0.02 -0.02 0.00 6 6 -0.09 -0.02 -0.05 -0.03 -0.03 -0.01 -0.02 -0.02 0.00 7 1 -0.14 0.21 0.14 0.19 -0.09 -0.02 0.17 -0.09 0.13 8 1 0.26 0.21 0.11 -0.13 -0.10 -0.01 -0.07 -0.08 0.18 9 1 -0.14 0.21 0.14 -0.19 0.09 0.02 0.17 -0.09 0.13 10 1 0.26 0.21 0.11 0.13 0.10 0.01 -0.07 -0.08 0.18 11 1 0.10 -0.05 -0.12 0.16 0.11 -0.14 -0.09 -0.13 0.14 12 1 0.10 -0.05 -0.12 -0.16 -0.11 0.14 -0.09 -0.13 0.14 13 1 -0.10 0.26 0.00 0.18 0.33 -0.33 -0.18 -0.21 0.40 14 1 -0.33 -0.15 -0.12 -0.13 -0.15 0.24 0.06 0.12 -0.29 15 1 -0.10 0.26 0.00 -0.18 -0.33 0.33 -0.18 -0.21 0.40 16 1 -0.33 -0.15 -0.12 0.13 0.15 -0.24 0.06 0.12 -0.29 10 11 12 AU AG AU Frequencies -- 789.1027 938.2130 938.2999 Red. masses -- 1.2184 1.3424 1.7821 Frc consts -- 0.4470 0.6962 0.9244 IR Inten -- 4.1275 0.0000 29.7425 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.00 0.02 0.00 -0.01 0.11 0.01 0.04 2 6 0.02 0.08 0.00 -0.02 0.00 0.01 0.11 0.01 0.04 3 6 -0.01 -0.03 0.03 0.00 -0.02 0.03 -0.08 0.00 0.01 4 6 -0.01 -0.03 0.03 0.00 0.02 -0.03 -0.08 0.00 0.01 5 6 0.00 -0.01 -0.01 0.05 0.06 -0.09 -0.05 0.03 -0.11 6 6 0.00 -0.01 -0.01 -0.05 -0.06 0.09 -0.05 0.03 -0.11 7 1 0.25 -0.21 -0.38 0.02 0.00 0.01 0.13 0.00 0.05 8 1 -0.22 -0.22 0.34 0.04 0.00 0.00 0.13 0.01 0.07 9 1 0.25 -0.21 -0.38 -0.02 0.00 -0.01 0.13 0.00 0.05 10 1 -0.22 -0.22 0.34 -0.04 0.00 0.00 0.13 0.01 0.07 11 1 -0.05 -0.03 -0.07 -0.01 -0.01 -0.02 0.00 0.06 0.02 12 1 -0.05 -0.03 -0.07 0.01 0.01 0.02 0.00 0.06 0.02 13 1 0.02 0.10 -0.05 -0.16 -0.18 0.45 -0.14 -0.47 0.07 14 1 -0.09 -0.06 -0.04 -0.19 -0.25 0.35 0.04 -0.08 0.41 15 1 0.02 0.10 -0.05 0.16 0.18 -0.45 -0.14 -0.47 0.07 16 1 -0.09 -0.06 -0.04 0.19 0.25 -0.35 0.04 -0.08 0.41 13 14 15 AU AG AG Frequencies -- 939.9243 942.0394 1003.4682 Red. masses -- 1.5591 1.4314 1.8264 Frc consts -- 0.8115 0.7484 1.0836 IR Inten -- 44.3423 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.03 -0.08 0.05 0.05 0.12 0.10 0.06 2 6 0.08 0.00 0.03 0.08 -0.05 -0.05 -0.12 -0.10 -0.06 3 6 -0.04 0.03 -0.04 -0.04 0.00 0.01 0.07 0.00 -0.03 4 6 -0.04 0.03 -0.04 0.04 0.00 -0.01 -0.07 0.00 0.03 5 6 -0.09 -0.06 0.05 -0.06 0.03 -0.03 0.03 0.02 0.04 6 6 -0.09 -0.06 0.05 0.06 -0.03 0.03 -0.03 -0.02 -0.04 7 1 0.10 0.00 0.06 0.08 -0.07 -0.01 0.46 -0.09 0.13 8 1 0.10 0.01 0.04 -0.29 -0.06 0.01 -0.11 -0.09 0.16 9 1 0.10 0.00 0.06 -0.08 0.07 0.01 -0.46 0.09 -0.13 10 1 0.10 0.01 0.04 0.29 0.06 -0.01 0.11 0.09 -0.16 11 1 -0.01 0.03 0.03 0.17 0.12 0.13 0.23 0.12 -0.05 12 1 -0.01 0.03 0.03 -0.17 -0.12 -0.13 -0.23 -0.12 0.05 13 1 0.12 -0.02 -0.49 -0.03 -0.38 -0.18 -0.03 -0.01 0.22 14 1 0.25 0.26 -0.24 0.22 0.11 0.29 0.11 0.14 -0.16 15 1 0.12 -0.02 -0.49 0.03 0.38 0.18 0.03 0.01 -0.22 16 1 0.25 0.26 -0.24 -0.22 -0.11 -0.29 -0.11 -0.14 0.16 16 17 18 AG AU AG Frequencies -- 1034.4244 1035.4220 1042.1739 Red. masses -- 2.4881 1.0879 1.3339 Frc consts -- 1.5686 0.6872 0.8536 IR Inten -- 0.0000 19.6472 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.25 -0.01 0.00 0.00 -0.04 -0.04 0.05 2 6 0.04 0.03 -0.25 -0.01 0.00 0.00 0.04 0.04 -0.05 3 6 0.01 -0.01 0.02 -0.01 -0.04 0.05 -0.04 -0.04 0.08 4 6 -0.01 0.01 -0.02 -0.01 -0.04 0.05 0.04 0.04 -0.08 5 6 0.04 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 6 6 -0.04 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 7 1 -0.10 0.03 0.30 -0.09 0.02 -0.07 -0.12 0.02 0.05 8 1 0.14 0.05 0.33 0.03 -0.01 0.07 0.06 0.05 0.00 9 1 0.10 -0.03 -0.30 -0.09 0.02 -0.07 0.12 -0.02 -0.05 10 1 -0.14 -0.05 -0.33 0.03 -0.01 0.07 -0.06 -0.05 0.00 11 1 -0.08 -0.13 0.17 0.25 0.28 -0.40 0.15 0.27 -0.50 12 1 0.08 0.13 -0.17 0.25 0.28 -0.40 -0.15 -0.27 0.50 13 1 0.09 0.23 -0.11 -0.08 -0.16 0.17 -0.06 -0.08 0.15 14 1 -0.14 -0.16 0.15 0.16 0.19 -0.23 0.08 0.13 -0.25 15 1 -0.09 -0.23 0.11 -0.08 -0.16 0.17 0.06 0.08 -0.15 16 1 0.14 0.16 -0.15 0.16 0.19 -0.23 -0.08 -0.13 0.25 19 20 21 AU AG AU Frequencies -- 1069.7246 1203.7293 1252.1162 Red. masses -- 1.3524 2.0988 1.4071 Frc consts -- 0.9118 1.7918 1.2998 IR Inten -- 9.3691 0.0000 0.6087 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.02 -0.09 0.12 0.01 0.04 -0.06 0.02 2 6 0.07 0.00 0.02 0.09 -0.12 -0.01 0.04 -0.06 0.02 3 6 -0.08 0.03 0.03 -0.12 0.08 0.00 -0.07 0.06 -0.03 4 6 -0.08 0.03 0.03 0.12 -0.08 0.00 -0.07 0.06 -0.03 5 6 0.04 -0.03 -0.01 0.07 -0.03 0.01 0.05 -0.01 0.01 6 6 0.04 -0.03 -0.01 -0.07 0.03 -0.01 0.05 -0.01 0.01 7 1 0.21 0.00 0.23 0.09 -0.07 -0.17 -0.32 0.02 -0.34 8 1 -0.11 0.01 -0.28 -0.38 -0.08 0.04 0.35 0.04 0.26 9 1 0.21 0.00 0.23 -0.09 0.07 0.17 -0.32 0.02 -0.34 10 1 -0.11 0.01 -0.28 0.38 0.08 -0.04 0.35 0.04 0.26 11 1 -0.26 0.00 -0.32 -0.29 -0.01 -0.13 -0.13 0.01 0.01 12 1 -0.26 0.00 -0.32 0.29 0.01 0.13 -0.13 0.01 0.01 13 1 -0.01 0.17 0.14 0.02 0.23 0.15 0.01 0.14 0.13 14 1 -0.17 -0.10 -0.22 -0.18 -0.13 -0.16 -0.09 -0.06 -0.09 15 1 -0.01 0.17 0.14 -0.02 -0.23 -0.15 0.01 0.14 0.13 16 1 -0.17 -0.10 -0.22 0.18 0.13 0.16 -0.09 -0.06 -0.09 22 23 24 AU AG AG Frequencies -- 1291.1856 1325.4061 1339.4573 Red. masses -- 1.2793 1.1070 1.2596 Frc consts -- 1.2566 1.1458 1.3315 IR Inten -- 6.4305 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.09 0.02 0.04 0.00 0.01 -0.04 0.00 2 6 0.03 0.00 0.09 -0.02 -0.04 0.00 -0.01 0.04 0.00 3 6 0.05 0.00 -0.02 0.00 0.01 0.02 -0.05 0.05 0.00 4 6 0.05 0.00 -0.02 0.00 -0.01 -0.02 0.05 -0.05 0.00 5 6 -0.02 0.02 0.00 0.00 -0.03 -0.02 0.03 -0.06 -0.02 6 6 -0.02 0.02 0.00 0.00 0.03 0.02 -0.03 0.06 0.02 7 1 -0.25 -0.01 -0.39 -0.17 -0.01 -0.45 0.04 0.01 0.20 8 1 -0.25 0.02 -0.39 0.16 -0.02 0.36 -0.07 0.02 -0.26 9 1 -0.25 -0.01 -0.39 0.17 0.01 0.45 -0.04 -0.01 -0.20 10 1 -0.25 0.02 -0.39 -0.16 0.02 -0.36 0.07 -0.02 0.26 11 1 -0.13 -0.10 -0.10 0.21 0.13 0.13 0.37 0.26 0.32 12 1 -0.13 -0.10 -0.10 -0.21 -0.13 -0.13 -0.37 -0.26 -0.32 13 1 -0.02 -0.11 -0.02 0.00 -0.06 -0.04 0.01 0.03 0.02 14 1 0.05 0.05 0.02 -0.09 -0.08 -0.08 -0.16 -0.15 -0.15 15 1 -0.02 -0.11 -0.02 0.00 0.06 0.04 -0.01 -0.03 -0.02 16 1 0.05 0.05 0.02 0.09 0.08 0.08 0.16 0.15 0.15 25 26 27 AU AG AG Frequencies -- 1343.3513 1385.5058 1474.0908 Red. masses -- 1.2423 1.4045 1.1801 Frc consts -- 1.3209 1.5885 1.5109 IR Inten -- 1.4014 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 -0.09 0.01 -0.10 -0.01 -0.01 -0.03 2 6 0.01 0.02 0.03 0.09 -0.01 0.10 0.01 0.01 0.03 3 6 -0.02 0.05 0.01 0.01 0.03 0.00 -0.05 -0.04 -0.04 4 6 -0.02 0.05 0.01 -0.01 -0.03 0.00 0.05 0.04 0.04 5 6 0.02 -0.07 -0.03 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 6 6 0.02 -0.07 -0.03 0.01 0.01 0.01 0.00 0.02 0.01 7 1 -0.04 0.01 -0.07 0.20 0.02 0.40 -0.13 0.10 0.07 8 1 -0.14 0.00 -0.15 0.20 -0.04 0.45 -0.03 -0.10 0.19 9 1 -0.04 0.01 -0.07 -0.20 -0.02 -0.40 0.13 -0.10 -0.07 10 1 -0.14 0.00 -0.15 -0.20 0.04 -0.45 0.03 0.10 -0.19 11 1 0.40 0.27 0.32 0.00 0.02 0.00 0.15 0.06 0.09 12 1 0.40 0.27 0.32 0.00 -0.02 0.00 -0.15 -0.06 -0.09 13 1 0.00 -0.06 -0.02 0.00 -0.13 -0.05 -0.05 0.40 0.22 14 1 -0.20 -0.17 -0.19 -0.09 -0.05 -0.10 0.32 0.14 0.21 15 1 0.00 -0.06 -0.02 0.00 0.13 0.05 0.05 -0.40 -0.22 16 1 -0.20 -0.17 -0.19 0.09 0.05 0.10 -0.32 -0.14 -0.21 28 29 30 AU AG AU Frequencies -- 1476.4527 1509.4140 1524.0855 Red. masses -- 1.1819 1.1114 1.1072 Frc consts -- 1.5180 1.4919 1.5152 IR Inten -- 1.4884 0.0000 5.6373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.06 0.00 0.01 0.06 0.00 -0.02 2 6 -0.01 -0.01 -0.03 0.06 0.00 -0.01 0.06 0.00 -0.02 3 6 0.05 0.04 0.04 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 4 6 0.05 0.04 0.04 0.01 0.01 0.02 -0.01 0.00 -0.01 5 6 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.03 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 7 1 -0.09 0.06 0.05 0.33 -0.30 -0.17 -0.33 0.31 0.19 8 1 0.01 -0.06 0.12 0.35 0.31 -0.13 -0.33 -0.32 0.18 9 1 -0.09 0.06 0.05 -0.33 0.30 0.17 -0.33 0.31 0.19 10 1 0.01 -0.06 0.12 -0.35 -0.31 0.13 -0.33 -0.32 0.18 11 1 -0.16 -0.07 -0.10 0.03 0.01 0.04 0.00 0.00 0.02 12 1 -0.16 -0.07 -0.10 -0.03 -0.01 -0.04 0.00 0.00 0.02 13 1 0.06 -0.42 -0.23 -0.02 0.13 0.06 -0.01 0.08 0.04 14 1 -0.34 -0.14 -0.22 0.10 0.03 0.07 0.06 0.02 0.05 15 1 0.06 -0.42 -0.23 0.02 -0.13 -0.06 -0.01 0.08 0.04 16 1 -0.34 -0.14 -0.22 -0.10 -0.03 -0.07 0.06 0.02 0.05 31 32 33 AG AU AG Frequencies -- 1731.3096 1734.5283 3021.8948 Red. masses -- 4.4509 4.5038 1.0619 Frc consts -- 7.8605 7.9835 5.7133 IR Inten -- 0.0000 18.1164 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.04 -0.02 -0.03 -0.04 -0.02 0.02 2 6 -0.03 -0.02 -0.02 -0.04 -0.02 -0.03 0.04 0.02 -0.02 3 6 0.15 0.18 0.17 0.15 0.18 0.17 0.00 0.00 0.00 4 6 -0.15 -0.18 -0.17 0.15 0.18 0.17 0.00 0.00 0.00 5 6 -0.11 -0.18 -0.15 -0.11 -0.18 -0.15 0.00 0.00 0.00 6 6 0.11 0.18 0.15 -0.11 -0.18 -0.15 0.00 0.00 0.00 7 1 0.08 0.00 0.07 -0.06 0.00 -0.03 0.31 0.52 -0.19 8 1 -0.09 -0.03 -0.06 0.11 0.02 0.08 0.15 -0.26 -0.10 9 1 -0.08 0.00 -0.07 -0.06 0.00 -0.03 -0.31 -0.52 0.19 10 1 0.09 0.03 0.06 0.11 0.02 0.08 -0.15 0.26 0.10 11 1 -0.27 0.01 -0.10 -0.28 0.00 -0.11 -0.01 0.01 0.01 12 1 0.27 -0.01 0.10 -0.28 0.00 -0.11 0.01 -0.01 -0.01 13 1 -0.20 0.24 0.07 -0.20 0.24 0.07 0.00 0.00 0.00 14 1 0.34 -0.02 0.13 0.33 -0.02 0.13 0.00 -0.01 0.00 15 1 0.20 -0.24 -0.07 -0.20 0.24 0.07 0.00 0.00 0.00 16 1 -0.34 0.02 -0.13 0.33 -0.02 0.13 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.4717 3060.5885 3080.5480 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7462 6.0610 6.1643 IR Inten -- 53.4980 0.0000 35.5367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.02 0.01 -0.06 -0.01 0.01 -0.06 -0.01 2 6 -0.04 -0.02 0.02 -0.01 0.06 0.01 0.01 -0.06 -0.01 3 6 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 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.29 0.49 -0.18 0.16 0.25 -0.10 0.19 0.30 -0.12 8 1 0.18 -0.31 -0.12 -0.32 0.50 0.21 -0.30 0.47 0.20 9 1 0.29 0.49 -0.18 -0.16 -0.25 0.10 0.19 0.30 -0.12 10 1 0.18 -0.31 -0.12 0.32 -0.50 -0.21 -0.30 0.47 0.20 11 1 -0.01 0.01 0.00 -0.03 0.04 0.01 0.07 -0.10 -0.03 12 1 -0.01 0.01 0.00 0.03 -0.04 -0.01 0.07 -0.10 -0.03 13 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.3283 3136.4763 3155.3049 Red. masses -- 1.0836 1.0836 1.0661 Frc consts -- 6.2760 6.2806 6.2535 IR Inten -- 0.0000 56.5201 14.7429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.03 -0.05 -0.01 0.03 -0.05 -0.01 0.00 0.01 0.01 4 6 -0.03 0.05 0.01 0.03 -0.05 -0.01 0.00 0.01 0.01 5 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.04 -0.03 6 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.04 -0.03 7 1 -0.02 -0.03 0.01 0.03 0.04 -0.02 -0.01 -0.01 0.00 8 1 0.02 -0.03 -0.01 -0.05 0.08 0.04 0.00 -0.01 0.00 9 1 0.02 0.03 -0.01 0.03 0.04 -0.02 -0.01 -0.01 0.00 10 1 -0.02 0.03 0.01 -0.05 0.08 0.04 0.00 -0.01 0.00 11 1 -0.39 0.53 0.16 -0.38 0.52 0.16 0.09 -0.13 -0.04 12 1 0.39 -0.53 -0.16 -0.38 0.52 0.16 0.09 -0.13 -0.04 13 1 0.15 -0.01 0.06 0.15 -0.01 0.06 0.38 -0.03 0.14 14 1 -0.05 0.07 0.02 -0.05 0.07 0.02 -0.30 0.44 0.14 15 1 -0.15 0.01 -0.06 0.15 -0.01 0.06 0.38 -0.03 0.14 16 1 0.05 -0.07 -0.02 -0.05 0.07 0.02 -0.30 0.44 0.14 40 41 42 AG AG AU Frequencies -- 3155.5568 3233.8922 3233.9182 Red. masses -- 1.0663 1.1154 1.1155 Frc consts -- 6.2560 6.8730 6.8733 IR Inten -- 0.0000 0.0000 45.3944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 0.01 0.04 0.03 0.06 -0.03 0.01 0.06 -0.03 0.01 6 6 -0.01 -0.04 -0.03 -0.06 0.03 -0.01 0.06 -0.03 0.01 7 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 9 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 11 1 -0.09 0.13 0.04 -0.04 0.06 0.02 -0.04 0.06 0.02 12 1 0.09 -0.13 -0.04 0.04 -0.06 -0.02 -0.04 0.06 0.02 13 1 -0.38 0.03 -0.14 -0.52 0.03 -0.20 -0.52 0.03 -0.20 14 1 0.30 -0.44 -0.14 -0.22 0.34 0.11 -0.22 0.34 0.12 15 1 0.38 -0.03 0.14 0.52 -0.03 0.20 -0.52 0.03 -0.20 16 1 -0.30 0.44 0.14 0.22 -0.34 -0.11 -0.22 0.34 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 110.783511352.483741373.54422 X 0.64705 -0.57847 -0.49668 Y 0.23059 0.76940 -0.59570 Z 0.72674 0.27092 0.63124 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78183 0.06404 0.06306 Rotational constants (GHZ): 16.29070 1.33439 1.31393 Zero-point vibrational energy 374214.8 (Joules/Mol) 89.43948 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.53 115.02 174.30 316.06 501.79 (Kelvin) 566.96 665.70 900.44 962.95 1135.34 1349.88 1350.00 1352.34 1355.38 1443.77 1488.30 1489.74 1499.45 1539.09 1731.90 1801.51 1857.73 1906.96 1927.18 1932.78 1993.43 2120.89 2124.28 2171.71 2192.82 2490.97 2495.60 4347.83 4361.61 4403.50 4432.22 4511.03 4512.68 4539.77 4540.14 4652.84 4652.88 Zero-point correction= 0.142531 (Hartree/Particle) Thermal correction to Energy= 0.149881 Thermal correction to Enthalpy= 0.150825 Thermal correction to Gibbs Free Energy= 0.110941 Sum of electronic and zero-point Energies= -234.469187 Sum of electronic and thermal Energies= -234.461837 Sum of electronic and thermal Enthalpies= -234.460893 Sum of electronic and thermal Free Energies= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.052 25.454 83.944 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.274 19.492 17.992 Vibration 1 0.599 1.966 4.043 Vibration 2 0.600 1.963 3.892 Vibration 3 0.609 1.932 3.082 Vibration 4 0.647 1.811 1.962 Vibration 5 0.726 1.578 1.172 Vibration 6 0.761 1.483 0.985 Vibration 7 0.820 1.333 0.758 Q Log10(Q) Ln(Q) Total Bot 0.935339D-51 -51.029031 -117.498686 Total V=0 0.339225D+15 14.530488 33.457685 Vib (Bot) 0.197061D-63 -63.705400 -146.687104 Vib (Bot) 1 0.278387D+01 0.444649 1.023843 Vib (Bot) 2 0.257615D+01 0.410971 0.946295 Vib (Bot) 3 0.168643D+01 0.226968 0.522614 Vib (Bot) 4 0.900582D+00 -0.045477 -0.104714 Vib (Bot) 5 0.529437D+00 -0.276185 -0.635940 Vib (Bot) 6 0.454271D+00 -0.342685 -0.789061 Vib (Bot) 7 0.366796D+00 -0.435575 -1.002949 Vib (V=0) 0.714693D+02 1.854119 4.269268 Vib (V=0) 1 0.332842D+01 0.522238 1.202497 Vib (V=0) 2 0.312422D+01 0.494742 1.139185 Vib (V=0) 3 0.225899D+01 0.353914 0.814918 Vib (V=0) 4 0.153007D+01 0.184712 0.425315 Vib (V=0) 5 0.122822D+01 0.089276 0.205566 Vib (V=0) 6 0.117555D+01 0.070240 0.161733 Vib (V=0) 7 0.112011D+01 0.049262 0.113429 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162394D+06 5.210571 11.997784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100088 0.000011285 -0.000063650 2 6 -0.000100088 -0.000011285 0.000063650 3 6 0.000077631 0.000006121 0.000001097 4 6 -0.000077631 -0.000006121 -0.000001097 5 6 -0.000008036 -0.000000592 -0.000026072 6 6 0.000008036 0.000000592 0.000026072 7 1 -0.000021419 0.000007242 0.000007185 8 1 -0.000026214 -0.000000013 0.000003616 9 1 0.000021419 -0.000007242 -0.000007185 10 1 0.000026214 0.000000013 -0.000003616 11 1 -0.000024825 -0.000012146 -0.000024617 12 1 0.000024825 0.000012146 0.000024617 13 1 0.000015459 0.000015214 0.000011269 14 1 -0.000006522 0.000009597 0.000022456 15 1 -0.000015459 -0.000015214 -0.000011269 16 1 0.000006522 -0.000009597 -0.000022456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100088 RMS 0.000032194 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000037( 1) 3 C 2 0.000043( 2) 1 -0.000147( 16) 4 C 1 0.000043( 3) 2 -0.000167( 17) 3 -0.000046( 30) 0 5 C 3 0.000022( 4) 2 -0.000041( 18) 1 0.000018( 31) 0 6 C 4 0.000022( 5) 1 -0.000041( 19) 2 -0.000028( 32) 0 7 H 1 -0.000007( 6) 4 -0.000032( 20) 6 0.000032( 33) 0 8 H 1 -0.000014( 7) 4 -0.000039( 21) 6 -0.000022( 34) 0 9 H 2 -0.000007( 8) 1 -0.000011( 22) 4 0.000044( 35) 0 10 H 2 -0.000014( 9) 1 0.000003( 23) 4 -0.000043( 36) 0 11 H 3 0.000001( 10) 2 -0.000075( 24) 1 0.000010( 37) 0 12 H 4 0.000001( 11) 1 -0.000075( 25) 2 -0.000010( 38) 0 13 H 5 0.000018( 12) 3 0.000034( 26) 2 0.000006( 39) 0 14 H 5 0.000017( 13) 3 0.000021( 27) 2 0.000027( 40) 0 15 H 6 0.000018( 14) 4 0.000034( 28) 1 -0.000006( 41) 0 16 H 6 0.000017( 15) 4 0.000021( 29) 1 -0.000027( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000167453 RMS 0.000045878 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 --- 0.00331 0.00655 0.00787 0.02938 0.03118 Eigenvalues --- 0.07501 0.07577 0.09684 0.12195 0.12257 Eigenvalues --- 0.12599 0.13510 0.13956 0.14412 0.15241 Eigenvalues --- 0.19439 0.20773 0.21816 0.24953 0.27932 Eigenvalues --- 0.31290 0.31596 0.31686 0.32067 0.32455 Eigenvalues --- 0.32743 0.34499 0.34642 0.35167 0.35386 Eigenvalues --- 0.35627 0.35891 0.37311 0.37313 0.37564 Eigenvalues --- 0.40202 0.40506 0.45276 0.46237 0.47456 Eigenvalues --- 0.64956 0.64982 Angle between quadratic step and forces= 68.42 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.92552 0.00004 0.00000 0.00021 0.00021 2.92573 B2 2.84226 0.00004 0.00000 0.00024 0.00024 2.84250 B3 2.84226 0.00004 0.00000 0.00025 0.00025 2.84251 B4 2.51996 0.00002 0.00000 0.00000 0.00000 2.51996 B5 2.51996 0.00002 0.00000 0.00000 0.00000 2.51996 B6 2.07820 -0.00001 0.00000 -0.00005 -0.00005 2.07815 B7 2.07486 -0.00001 0.00000 -0.00008 -0.00008 2.07478 B8 2.07820 -0.00001 0.00000 -0.00004 -0.00004 2.07816 B9 2.07486 -0.00001 0.00000 -0.00010 -0.00010 2.07476 B10 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 B11 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 B12 2.05380 0.00002 0.00000 0.00005 0.00005 2.05385 B13 2.05697 0.00002 0.00000 0.00005 0.00005 2.05702 B14 2.05380 0.00002 0.00000 0.00005 0.00005 2.05385 B15 2.05697 0.00002 0.00000 0.00005 0.00005 2.05702 A1 1.96674 -0.00015 0.00000 -0.00073 -0.00073 1.96600 A2 1.96674 -0.00017 0.00000 -0.00069 -0.00069 1.96605 A3 2.18705 -0.00004 0.00000 0.00006 0.00006 2.18711 A4 2.18705 -0.00004 0.00000 -0.00001 -0.00001 2.18705 A5 1.91584 -0.00003 0.00000 0.00014 0.00014 1.91598 A6 1.91539 -0.00004 0.00000 -0.00003 -0.00003 1.91536 A7 1.88849 -0.00001 0.00000 0.00001 0.00001 1.88850 A8 1.91303 0.00000 0.00000 0.00027 0.00027 1.91330 A9 2.02000 -0.00008 0.00000 -0.00041 -0.00041 2.01959 A10 2.02000 -0.00008 0.00000 -0.00033 -0.00033 2.01967 A11 2.12678 0.00003 0.00000 0.00015 0.00015 2.12693 A12 2.12350 0.00002 0.00000 0.00002 0.00002 2.12351 A13 2.12678 0.00003 0.00000 0.00016 0.00016 2.12693 A14 2.12350 0.00002 0.00000 0.00000 0.00000 2.12350 D1 3.14159 -0.00005 0.00000 -0.00209 -0.00209 3.13951 D2 2.07137 0.00002 0.00000 0.00145 0.00145 2.07282 D3 -2.07137 -0.00003 0.00000 -0.00141 -0.00141 -2.07279 D4 2.10580 0.00003 0.00000 -0.00117 -0.00117 2.10463 D5 0.06569 -0.00002 0.00000 -0.00174 -0.00174 0.06395 D6 1.01999 0.00004 0.00000 -0.00150 -0.00150 1.01849 D7 -1.00321 -0.00004 0.00000 -0.00218 -0.00218 -1.00539 D8 -1.05773 0.00001 0.00000 0.00177 0.00177 -1.05596 D9 1.05773 -0.00001 0.00000 -0.00179 -0.00179 1.05595 D10 -3.13502 0.00001 0.00000 0.00027 0.00027 -3.13475 D11 0.01156 0.00003 0.00000 0.00056 0.00056 0.01211 D12 3.13502 -0.00001 0.00000 -0.00035 -0.00035 3.13466 D13 -0.01156 -0.00003 0.00000 -0.00062 -0.00062 -0.01218 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002179 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-2.928276D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|17-Mar-2011|1||# freq b 3lyp/6-31g(d) geom=connectivity||DFT ANTI 2 frequency||0,1|C|C,1,B1|C, 2,B2,1,A1|C,1,B3,2,A2,3,D1,0|C,3,B4,2,A3,1,D2,0|C,4,B5,1,A4,2,D3,0|H,1 ,B6,4,A5,6,D4,0|H,1,B7,4,A6,6,D5,0|H,2,B8,1,A7,4,D6,0|H,2,B9,1,A8,4,D7 ,0|H,3,B10,2,A9,1,D8,0|H,4,B11,1,A10,2,D9,0|H,5,B12,3,A11,2,D10,0|H,5, B13,3,A12,2,D11,0|H,6,B14,4,A13,1,D12,0|H,6,B15,4,A14,1,D13,0||B1=1.54 812098|B2=1.50405814|B3=1.50405814|B4=1.33350297|B5=1.33350297|B6=1.09 97373|B7=1.0979674|B8=1.0997373|B9=1.0979674|B10=1.09189287|B11=1.0918 9287|B12=1.08682358|B13=1.08850129|B14=1.08682358|B15=1.08850129|A1=11 2.68571658|A2=112.68571658|A3=125.30887097|A4=125.30887097|A5=109.7695 9267|A6=109.74377503|A7=108.20264625|A8=109.60856435|A9=115.73738979|A 10=115.73738979|A11=121.85531129|A12=121.66738993|A13=121.85531129|A14 =121.66738993|D1=180.|D2=118.68095152|D3=-118.68095152|D4=120.65372562 |D5=3.76359825|D6=58.44135536|D7=-57.47950637|D8=-60.60370637|D9=60.60 370637|D10=-179.6231591|D11=0.66205392|D12=179.6231591|D13=-0.66205392 ||Version=IA32W-G03RevE.01|State=1-AG|HF=-234.611718|RMSD=2.327e-009|R MSF=3.219e-005|ZeroPoint=0.1425309|Thermal=0.149881|Dipole=0.,0.,0.|Di poleDeriv=0.0227993,-0.0157832,-0.1032748,0.0043527,0.1518911,-0.03012 17,-0.0224283,-0.0319045,0.1372188,0.0227994,-0.0157832,-0.1032748,0.0 043527,0.1518911,-0.0301217,-0.0224283,-0.0319045,0.1372188,0.2403581, 0.018255,0.2231524,-0.0663082,0.0721103,0.0906152,0.0487772,0.1243396, -0.1030843,0.2403581,0.018255,0.2231524,-0.0663082,0.0721103,0.0906152 ,0.0487772,0.1243397,-0.1030843,-0.0252488,-0.144725,-0.010341,-0.1331 477,-0.0486035,0.1032323,0.0302764,0.0882237,-0.2465348,-0.0252488,-0. 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 15:24:17 2011.