Entering Link 1 = C:\G03W\l1.exe PID= 364. 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 09-Dec-2010 ****************************************** %chk=C:\g03w\Scratch\dft_partg_reopt_FREQ.chk %mem=6MW %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; ---------------------------------------------------- Ci anti2 conformation reoptimised frequency analysis ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 7 B10 1 A9 4 D8 0 H 11 B11 7 A10 1 D9 0 H 11 B12 7 A11 1 D10 0 C 9 B13 4 A12 1 D11 0 H 14 B14 9 A13 4 D12 0 H 14 B15 9 A14 4 D13 0 Variables: B1 1.101 B2 1.0969 B3 1.54775 B4 1.101 B5 1.0969 B6 1.50415 B7 1.09199 B8 1.50415 B9 1.09199 B10 1.33347 B11 1.08684 B12 1.08842 B13 1.33347 B14 1.08684 B15 1.08842 A1 106.61557 A2 109.38282 A3 108.44319 A4 109.38282 A5 112.6612 A6 115.73134 A7 112.6612 A8 115.73134 A9 125.24064 A10 121.87225 A11 121.61492 A12 125.24064 A13 121.87225 A14 121.61492 D1 -117.06312 D2 -177.94702 D3 -62.04261 D4 60.71508 D5 60.06899 D6 -176.52724 D7 60.06899 D8 -119.14338 D9 179.61941 D10 -0.65552 D11 -119.14338 D12 179.61941 D13 -0.65552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.101 calculate D2E/DX2 analytically ! ! B2 1.0969 calculate D2E/DX2 analytically ! ! B3 1.5478 calculate D2E/DX2 analytically ! ! B4 1.101 calculate D2E/DX2 analytically ! ! B5 1.0969 calculate D2E/DX2 analytically ! ! B6 1.5042 calculate D2E/DX2 analytically ! ! B7 1.092 calculate D2E/DX2 analytically ! ! B8 1.5042 calculate D2E/DX2 analytically ! ! B9 1.092 calculate D2E/DX2 analytically ! ! B10 1.3335 calculate D2E/DX2 analytically ! ! B11 1.0868 calculate D2E/DX2 analytically ! ! B12 1.0884 calculate D2E/DX2 analytically ! ! B13 1.3335 calculate D2E/DX2 analytically ! ! B14 1.0868 calculate D2E/DX2 analytically ! ! B15 1.0884 calculate D2E/DX2 analytically ! ! A1 106.6156 calculate D2E/DX2 analytically ! ! A2 109.3828 calculate D2E/DX2 analytically ! ! A3 108.4432 calculate D2E/DX2 analytically ! ! A4 109.3828 calculate D2E/DX2 analytically ! ! A5 112.6612 calculate D2E/DX2 analytically ! ! A6 115.7313 calculate D2E/DX2 analytically ! ! A7 112.6612 calculate D2E/DX2 analytically ! ! A8 115.7313 calculate D2E/DX2 analytically ! ! A9 125.2406 calculate D2E/DX2 analytically ! ! A10 121.8722 calculate D2E/DX2 analytically ! ! A11 121.6149 calculate D2E/DX2 analytically ! ! A12 125.2406 calculate D2E/DX2 analytically ! ! A13 121.8722 calculate D2E/DX2 analytically ! ! A14 121.6149 calculate D2E/DX2 analytically ! ! D1 -117.0631 calculate D2E/DX2 analytically ! ! D2 -177.947 calculate D2E/DX2 analytically ! ! D3 -62.0426 calculate D2E/DX2 analytically ! ! D4 60.7151 calculate D2E/DX2 analytically ! ! D5 60.069 calculate D2E/DX2 analytically ! ! D6 -176.5272 calculate D2E/DX2 analytically ! ! D7 60.069 calculate D2E/DX2 analytically ! ! D8 -119.1434 calculate D2E/DX2 analytically ! ! D9 179.6194 calculate D2E/DX2 analytically ! ! D10 -0.6555 calculate D2E/DX2 analytically ! ! D11 -119.1434 calculate D2E/DX2 analytically ! ! D12 179.6194 calculate D2E/DX2 analytically ! ! D13 -0.6555 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 1.101005 3 1 0 1.051096 0.000000 -0.313656 4 6 0 -0.682164 -1.300163 -0.489653 5 1 0 -1.743656 -1.267259 -0.199199 6 1 0 -0.657795 -1.333499 -1.585772 7 6 0 -0.688284 1.239866 -0.501476 8 1 0 -1.733062 1.354781 -0.205387 9 6 0 -0.044890 -2.538448 0.078690 10 1 0 -0.056613 -2.620614 1.167517 11 6 0 -0.128220 2.172138 -1.273058 12 1 0 -0.679980 3.045938 -1.609577 13 1 0 0.908868 2.098669 -1.595096 14 6 0 0.529602 -3.505888 -0.636964 15 1 0 0.980072 -4.376549 -0.167668 16 1 0 0.567432 -3.465739 -1.723985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101005 0.000000 3 H 1.096897 1.762404 0.000000 4 C 1.547750 2.164709 2.173842 0.000000 5 H 2.164709 2.517303 3.070779 1.101005 0.000000 6 H 2.173842 3.070779 2.513326 1.096897 1.762404 7 C 1.504155 2.139847 2.144291 2.540064 2.736944 8 H 2.209325 2.558436 3.098174 2.869481 2.622069 9 C 2.540064 2.736944 2.792640 1.504155 2.139847 10 H 2.869481 2.622069 3.207571 2.209325 2.558436 11 C 2.520972 3.220373 2.651305 3.602423 3.948704 12 H 3.511531 4.133687 3.735475 4.488077 4.660928 13 H 2.788330 3.535451 2.463073 3.912218 4.507093 14 C 3.602423 3.948704 3.559176 2.520972 3.220373 15 H 4.488077 4.660928 4.379559 3.511531 4.133687 16 H 3.912218 4.507093 3.772837 2.788330 3.535451 6 7 8 9 10 6 H 0.000000 7 C 2.792640 0.000000 8 H 3.207571 1.091986 0.000000 9 C 2.144291 3.876365 4.252982 0.000000 10 H 3.098174 4.252982 4.527595 1.091986 0.000000 11 C 3.559176 1.333470 2.093684 4.901407 5.378848 12 H 4.379559 2.118927 2.437364 5.868471 6.341187 13 H 3.772837 2.117650 3.076435 5.021361 5.553001 14 C 2.651305 4.901407 5.378848 1.333470 2.093684 15 H 3.735475 5.868471 6.341187 2.118927 2.437364 16 H 2.463073 5.021361 5.553001 2.117650 3.076435 11 12 13 14 15 11 C 0.000000 12 H 1.086835 0.000000 13 H 1.088419 1.849856 0.000000 14 C 5.751289 6.733164 5.698502 0.000000 15 H 6.733164 7.741330 6.631068 1.086835 0.000000 16 H 5.698502 6.631068 5.576363 1.088419 1.849856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422752 0.648200 -0.295477 2 1 0 -1.090454 0.628581 -1.170692 3 1 0 -1.068273 0.661812 0.591259 4 6 0 0.422752 -0.648200 -0.295477 5 1 0 1.090454 -0.628581 -1.170692 6 1 0 1.068273 -0.661812 0.591259 7 6 0 0.422752 1.891516 -0.337536 8 1 0 1.073358 1.993158 -1.208636 9 6 0 -0.422752 -1.891516 -0.337536 10 1 0 -1.073358 -1.993158 -1.208636 11 6 0 0.440946 2.841636 0.597922 12 1 0 1.079596 3.717058 0.514407 13 1 0 -0.188005 2.781836 1.484207 14 6 0 -0.440946 -2.841636 0.597922 15 1 0 -1.079596 -3.717058 0.514407 16 1 0 0.188005 -2.781836 1.484207 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8002624 1.3824465 1.3452641 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 211.6597045228 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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) = -234.611800348 A.U. after 13 cycles Convg = 0.6335D-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. 20 vectors were produced by pass 5. 4 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 162 with in-core refinement. Isotropic polarizability for W= 0.000000 63.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18740 -10.18724 -10.18690 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76777 -0.70919 -0.63014 Alpha occ. eigenvalues -- -0.55409 -0.54937 -0.47638 -0.45427 -0.42850 Alpha occ. eigenvalues -- -0.42754 -0.38944 -0.36534 -0.35972 -0.33981 Alpha occ. eigenvalues -- -0.32885 -0.25966 -0.24550 Alpha virt. eigenvalues -- 0.01933 0.02839 0.10688 0.12474 0.12892 Alpha virt. eigenvalues -- 0.12985 0.15198 0.17362 0.18035 0.18181 Alpha virt. eigenvalues -- 0.19958 0.20473 0.24527 0.29825 0.30926 Alpha virt. eigenvalues -- 0.37476 0.37843 0.50008 0.50149 0.52787 Alpha virt. eigenvalues -- 0.53746 0.54768 0.58101 0.60543 0.61213 Alpha virt. eigenvalues -- 0.65028 0.67134 0.67552 0.68905 0.70415 Alpha virt. eigenvalues -- 0.71493 0.74652 0.82796 0.84889 0.85624 Alpha virt. eigenvalues -- 0.86672 0.88864 0.90233 0.90977 0.93432 Alpha virt. eigenvalues -- 0.94668 0.94800 0.96725 0.98183 1.12227 Alpha virt. eigenvalues -- 1.13546 1.21580 1.23949 1.27483 1.35279 Alpha virt. eigenvalues -- 1.44360 1.48253 1.52657 1.52869 1.62161 Alpha virt. eigenvalues -- 1.68752 1.70501 1.80192 1.85679 1.86622 Alpha virt. eigenvalues -- 1.92447 1.92975 1.98330 1.99651 2.05651 Alpha virt. eigenvalues -- 2.05673 2.14764 2.18875 2.24133 2.25384 Alpha virt. eigenvalues -- 2.34350 2.35168 2.43036 2.44998 2.52991 Alpha virt. eigenvalues -- 2.60307 2.61670 2.74829 2.81630 2.86261 Alpha virt. eigenvalues -- 2.93099 4.10224 4.13139 4.18585 4.32570 Alpha virt. eigenvalues -- 4.39045 4.51436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057382 0.365673 0.366380 0.350904 -0.046370 -0.036610 2 H 0.365673 0.605608 -0.035352 -0.046370 -0.004211 0.005781 3 H 0.366380 -0.035352 0.587650 -0.036610 0.005781 -0.004924 4 C 0.350904 -0.046370 -0.036610 5.057382 0.365673 0.366380 5 H -0.046370 -0.004211 0.005781 0.365673 0.605608 -0.035352 6 H -0.036610 0.005781 -0.004924 0.366380 -0.035352 0.587650 7 C 0.385961 -0.033917 -0.037108 -0.040665 -0.002585 0.000819 8 H -0.057101 -0.001794 0.005275 -0.002086 0.004503 -0.000162 9 C -0.040665 -0.002585 0.000819 0.385961 -0.033917 -0.037108 10 H -0.002086 0.004503 -0.000162 -0.057101 -0.001794 0.005275 11 C -0.032843 0.000654 -0.006361 -0.001328 0.000133 0.001439 12 H 0.004938 -0.000214 0.000060 -0.000103 0.000006 -0.000044 13 H -0.012193 0.000166 0.006864 0.000173 0.000020 0.000069 14 C -0.001328 0.000133 0.001439 -0.032843 0.000654 -0.006361 15 H -0.000103 0.000006 -0.000044 0.004938 -0.000214 0.000060 16 H 0.000173 0.000020 0.000069 -0.012193 0.000166 0.006864 7 8 9 10 11 12 1 C 0.385961 -0.057101 -0.040665 -0.002086 -0.032843 0.004938 2 H -0.033917 -0.001794 -0.002585 0.004503 0.000654 -0.000214 3 H -0.037108 0.005275 0.000819 -0.000162 -0.006361 0.000060 4 C -0.040665 -0.002086 0.385961 -0.057101 -0.001328 -0.000103 5 H -0.002585 0.004503 -0.033917 -0.001794 0.000133 0.000006 6 H 0.000819 -0.000162 -0.037108 0.005275 0.001439 -0.000044 7 C 4.772249 0.366160 0.004141 -0.000020 0.687055 -0.024990 8 H 0.366160 0.611327 -0.000020 0.000004 -0.047008 -0.008270 9 C 0.004141 -0.000020 4.772249 0.366160 -0.000014 0.000002 10 H -0.000020 0.000004 0.366160 0.611327 -0.000001 0.000000 11 C 0.687055 -0.047008 -0.000014 -0.000001 5.004131 0.365699 12 H -0.024990 -0.008270 0.000002 0.000000 0.365699 0.568601 13 H -0.035143 0.006127 -0.000008 0.000000 0.368826 -0.043704 14 C -0.000014 -0.000001 0.687055 -0.047008 0.000002 0.000000 15 H 0.000002 0.000000 -0.024990 -0.008270 0.000000 0.000000 16 H -0.000008 0.000000 -0.035143 0.006127 -0.000001 0.000000 13 14 15 16 1 C -0.012193 -0.001328 -0.000103 0.000173 2 H 0.000166 0.000133 0.000006 0.000020 3 H 0.006864 0.001439 -0.000044 0.000069 4 C 0.000173 -0.032843 0.004938 -0.012193 5 H 0.000020 0.000654 -0.000214 0.000166 6 H 0.000069 -0.006361 0.000060 0.006864 7 C -0.035143 -0.000014 0.000002 -0.000008 8 H 0.006127 -0.000001 0.000000 0.000000 9 C -0.000008 0.687055 -0.024990 -0.035143 10 H 0.000000 -0.047008 -0.008270 0.006127 11 C 0.368826 0.000002 0.000000 -0.000001 12 H -0.043704 0.000000 0.000000 0.000000 13 H 0.573563 -0.000001 0.000000 0.000000 14 C -0.000001 5.004131 0.365699 0.368826 15 H 0.000000 0.365699 0.568601 -0.043704 16 H 0.000000 0.368826 -0.043704 0.573563 Mulliken atomic charges: 1 1 C -0.302112 2 H 0.141898 3 H 0.146225 4 C -0.302112 5 H 0.141898 6 H 0.146225 7 C -0.041936 8 H 0.123045 9 C -0.041936 10 H 0.123045 11 C -0.340382 12 H 0.138020 13 H 0.135242 14 C -0.340382 15 H 0.138020 16 H 0.135242 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013989 2 H 0.000000 3 H 0.000000 4 C -0.013989 5 H 0.000000 6 H 0.000000 7 C 0.081109 8 H 0.000000 9 C 0.081109 10 H 0.000000 11 C -0.067120 12 H 0.000000 13 H 0.000000 14 C -0.067120 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.102353 2 H -0.048459 3 H -0.037956 4 C 0.102353 5 H -0.048459 6 H -0.037956 7 C 0.074347 8 H -0.015406 9 C 0.074347 10 H -0.015406 11 C -0.108880 12 H 0.016222 13 H 0.017778 14 C -0.108880 15 H 0.016222 16 H 0.017778 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015938 2 H 0.000000 3 H 0.000000 4 C 0.015938 5 H 0.000000 6 H 0.000000 7 C 0.058942 8 H 0.000000 9 C 0.058942 10 H 0.000000 11 C -0.074880 12 H 0.000000 13 H 0.000000 14 C -0.074880 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 912.1744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2605 Tot= 0.2605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7611 YY= -39.0055 ZZ= -36.7779 XY= 1.4504 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5796 YY= -0.8240 ZZ= 1.4036 XY= 1.4504 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5184 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9976 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.9925 XYZ= -3.6983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.4104 YYYY= -1005.2647 ZZZZ= -121.0768 XXXY= -74.3548 XXXZ= 0.0000 YYYX= -34.3537 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.4953 XXZZ= -38.6439 YYZZ= -185.9815 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.8613 N-N= 2.116597045228D+02 E-N=-9.652906007960D+02 KE= 2.322229274826D+02 Symmetry A KE= 1.174775575380D+02 Symmetry B KE= 1.147453699446D+02 Exact polarizability: 45.810 11.585 84.107 0.000 0.000 59.427 Approx polarizability: 63.028 12.245 102.950 0.000 0.000 93.501 Full mass-weighted force constant matrix: Low frequencies --- -8.4172 -3.4301 -0.0009 -0.0008 -0.0001 22.0861 Low frequencies --- 75.0120 99.3884 116.3281 Diagonal vibrational polarizability: 2.4475923 2.1815008 1.7174714 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 A A B Frequencies -- 75.0040 99.3784 116.2641 Red. masses -- 2.9680 1.9538 2.5099 Frc consts -- 0.0098 0.0114 0.0200 IR Inten -- 0.0261 0.0199 0.1385 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.17 0.05 0.03 -0.08 0.09 -0.07 0.16 2 1 -0.05 -0.03 0.22 0.12 0.12 -0.14 -0.10 0.00 0.30 3 1 0.07 0.08 0.21 -0.03 0.03 -0.14 0.28 -0.17 0.29 4 6 -0.02 -0.01 0.17 -0.05 -0.03 -0.08 0.09 -0.07 -0.16 5 1 0.05 0.03 0.22 -0.12 -0.12 -0.14 -0.10 0.00 -0.30 6 1 -0.07 -0.08 0.21 0.03 -0.03 -0.14 0.28 -0.17 -0.29 7 6 0.03 -0.01 0.01 0.13 -0.02 0.07 0.03 -0.03 0.08 8 1 0.06 -0.16 0.01 0.37 -0.10 0.24 0.05 -0.07 0.09 9 6 -0.03 0.01 0.01 -0.13 0.02 0.07 0.03 -0.03 -0.08 10 1 -0.06 0.16 0.01 -0.37 0.10 0.24 0.05 -0.07 -0.09 11 6 -0.01 0.17 -0.17 -0.10 0.04 0.01 -0.11 0.09 -0.04 12 1 -0.01 0.16 -0.32 -0.04 0.02 0.13 -0.20 0.15 -0.13 13 1 -0.03 0.34 -0.18 -0.35 0.12 -0.16 -0.14 0.14 -0.06 14 6 0.01 -0.17 -0.17 0.10 -0.04 0.01 -0.11 0.09 0.04 15 1 0.01 -0.16 -0.32 0.04 -0.02 0.13 -0.20 0.15 0.13 16 1 0.03 -0.34 -0.18 0.35 -0.12 -0.16 -0.14 0.14 0.06 4 5 6 B A A Frequencies -- 218.6489 348.1360 416.4858 Red. masses -- 1.9086 2.6274 2.0351 Frc consts -- 0.0538 0.1876 0.2080 IR Inten -- 0.1905 0.0681 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.03 0.08 0.08 -0.05 -0.08 -0.03 -0.08 2 1 0.10 -0.13 -0.01 0.09 0.17 -0.06 0.08 -0.02 -0.20 3 1 0.14 -0.05 -0.02 0.05 0.10 -0.07 -0.23 -0.17 -0.19 4 6 0.13 -0.04 0.03 -0.08 -0.08 -0.05 0.08 0.03 -0.08 5 1 0.10 -0.13 0.01 -0.09 -0.17 -0.06 -0.08 0.02 -0.20 6 1 0.14 -0.05 0.02 -0.05 -0.10 -0.07 0.23 0.17 -0.19 7 6 -0.05 0.08 -0.09 0.03 0.18 0.00 -0.10 0.00 0.10 8 1 -0.26 0.30 -0.21 -0.16 0.39 -0.11 -0.02 -0.09 0.15 9 6 -0.05 0.08 0.09 -0.03 -0.18 0.00 0.10 0.00 0.10 10 1 -0.26 0.30 0.21 0.16 -0.39 -0.11 0.02 0.09 0.15 11 6 -0.06 -0.04 0.03 0.02 0.14 0.06 0.07 0.09 0.01 12 1 -0.26 0.11 0.03 -0.16 0.27 -0.02 0.27 -0.07 -0.15 13 1 0.12 -0.29 0.14 0.21 -0.02 0.18 0.08 0.39 0.04 14 6 -0.06 -0.04 -0.03 -0.02 -0.14 0.06 -0.07 -0.09 0.01 15 1 -0.26 0.11 -0.03 0.16 -0.27 -0.02 -0.27 0.07 -0.15 16 1 0.12 -0.29 -0.14 -0.21 0.02 0.18 -0.08 -0.39 0.04 7 8 9 B A B Frequencies -- 437.3268 634.3898 663.6494 Red. masses -- 1.8271 1.5028 1.5038 Frc consts -- 0.2059 0.3564 0.3902 IR Inten -- 1.9719 5.9128 16.1280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.04 -0.03 0.04 0.00 -0.05 0.04 0.01 2 1 -0.22 0.07 0.19 -0.20 -0.06 0.13 0.04 0.22 -0.07 3 1 0.19 0.19 0.19 0.13 0.06 0.13 -0.13 0.10 -0.05 4 6 -0.02 0.09 -0.04 0.03 -0.04 0.00 -0.05 0.04 -0.01 5 1 -0.22 0.07 -0.19 0.20 0.06 0.13 0.04 0.22 0.07 6 1 0.19 0.19 -0.19 -0.13 -0.06 0.13 -0.13 0.10 0.05 7 6 0.08 0.01 -0.10 -0.05 0.11 -0.07 0.10 -0.07 0.05 8 1 0.18 -0.05 -0.02 0.20 -0.03 0.09 -0.16 0.06 -0.13 9 6 0.08 0.01 0.10 0.05 -0.11 -0.07 0.10 -0.07 -0.05 10 1 0.18 -0.05 0.02 -0.20 0.03 0.09 -0.16 0.06 0.13 11 6 -0.05 -0.09 -0.01 0.02 0.02 0.03 -0.02 -0.01 -0.02 12 1 -0.04 -0.07 0.28 0.32 -0.17 0.32 -0.38 0.24 -0.20 13 1 -0.24 -0.25 -0.15 -0.24 0.11 -0.15 0.20 -0.22 0.12 14 6 -0.05 -0.09 0.01 -0.02 -0.02 0.03 -0.02 -0.01 0.02 15 1 -0.04 -0.07 -0.28 -0.32 0.17 0.32 -0.38 0.24 0.20 16 1 -0.24 -0.25 0.15 0.24 -0.11 -0.15 0.20 -0.22 -0.12 10 11 12 A B A Frequencies -- 792.0781 937.3218 938.7396 Red. masses -- 1.2228 2.0675 1.3439 Frc consts -- 0.4520 1.0702 0.6977 IR Inten -- 0.3900 0.7011 16.2841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.08 0.09 0.13 0.00 -0.03 -0.01 0.00 2 1 -0.38 0.16 0.21 0.09 0.15 0.00 -0.03 -0.02 0.00 3 1 0.39 -0.19 0.21 0.12 0.19 0.01 -0.03 -0.04 0.00 4 6 0.00 0.02 -0.08 0.09 0.13 0.00 0.03 0.01 0.00 5 1 0.38 -0.16 0.21 0.09 0.15 0.00 0.03 0.02 0.00 6 1 -0.39 0.19 0.21 0.12 0.19 -0.01 0.03 0.04 0.00 7 6 0.01 -0.03 0.04 -0.07 -0.06 0.02 -0.01 0.02 -0.02 8 1 0.00 0.07 0.04 -0.02 0.05 0.08 0.00 -0.03 -0.01 9 6 -0.01 0.03 0.04 -0.07 -0.06 -0.02 0.01 -0.02 -0.02 10 1 0.00 -0.07 0.04 -0.02 0.05 -0.08 0.00 0.03 -0.01 11 6 -0.01 0.00 0.01 -0.05 -0.11 0.00 0.09 -0.04 0.05 12 1 -0.03 0.01 -0.14 0.06 -0.23 -0.45 -0.39 0.29 -0.17 13 1 0.06 0.10 0.07 0.04 0.31 0.08 -0.35 0.16 -0.25 14 6 0.01 0.00 0.01 -0.05 -0.11 0.00 -0.09 0.04 0.05 15 1 0.03 -0.01 -0.14 0.06 -0.23 0.45 0.39 -0.29 -0.17 16 1 -0.06 -0.10 0.07 0.04 0.31 -0.08 0.35 -0.16 -0.25 13 14 15 B A B Frequencies -- 939.6065 955.9328 970.9300 Red. masses -- 1.3565 1.7279 1.4788 Frc consts -- 0.7056 0.9303 0.8214 IR Inten -- 57.6468 0.3014 4.5199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.13 0.04 0.01 0.05 0.05 0.11 2 1 -0.04 -0.04 0.01 0.15 0.01 -0.01 0.34 0.17 -0.13 3 1 0.01 -0.01 0.01 0.08 0.23 -0.03 -0.24 -0.16 -0.10 4 6 -0.01 -0.02 0.01 -0.13 -0.04 0.01 0.05 0.05 -0.11 5 1 -0.04 -0.04 -0.01 -0.15 -0.01 -0.01 0.34 0.17 0.13 6 1 0.01 -0.01 -0.01 -0.08 -0.23 -0.03 -0.24 -0.16 0.10 7 6 -0.02 0.02 -0.02 -0.07 -0.01 -0.02 -0.06 0.00 0.00 8 1 0.02 0.01 0.01 0.05 0.15 0.09 -0.15 -0.27 -0.10 9 6 -0.02 0.02 0.02 0.07 0.01 -0.02 -0.06 0.00 0.00 10 1 0.02 0.01 -0.01 -0.05 -0.15 0.09 -0.15 -0.27 0.10 11 6 0.09 -0.05 0.06 -0.03 -0.09 0.03 0.03 -0.01 -0.03 12 1 -0.37 0.26 -0.21 0.10 -0.22 -0.37 0.00 0.02 0.18 13 1 -0.35 0.22 -0.23 -0.05 0.39 0.04 -0.17 -0.16 -0.18 14 6 0.09 -0.05 -0.06 0.03 0.09 0.03 0.03 -0.01 0.03 15 1 -0.37 0.26 0.21 -0.10 0.22 -0.37 0.00 0.02 -0.18 16 1 -0.35 0.22 0.23 0.05 -0.39 0.04 -0.17 -0.16 0.18 16 17 18 A A B Frequencies -- 1028.9217 1037.4778 1039.0077 Red. masses -- 2.5595 1.1720 1.1083 Frc consts -- 1.5965 0.7433 0.7049 IR Inten -- 5.6227 3.0502 17.5534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.22 0.00 0.05 -0.05 0.01 0.01 0.01 0.01 2 1 -0.11 0.42 -0.01 0.08 -0.02 -0.02 0.01 -0.03 0.00 3 1 -0.09 0.25 0.03 0.04 -0.15 0.00 -0.03 0.00 -0.02 4 6 0.13 -0.22 0.00 -0.05 0.05 0.01 0.01 0.01 -0.01 5 1 0.11 -0.42 -0.01 -0.08 0.02 -0.02 0.01 -0.03 0.00 6 1 0.09 -0.25 0.03 -0.04 0.15 0.00 -0.03 0.00 0.02 7 6 0.01 -0.05 0.04 0.03 -0.02 0.02 -0.05 0.03 -0.03 8 1 -0.32 0.05 -0.18 -0.39 0.23 -0.26 0.40 -0.30 0.27 9 6 -0.01 0.05 0.04 -0.03 0.02 0.02 -0.05 0.03 0.03 10 1 0.32 -0.05 -0.18 0.39 -0.23 -0.26 0.40 -0.30 -0.27 11 6 -0.02 -0.03 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 12 1 0.06 -0.09 -0.04 0.18 -0.09 0.18 -0.17 0.12 -0.10 13 1 -0.11 0.06 -0.08 -0.26 0.12 -0.19 0.24 -0.18 0.15 14 6 0.02 0.03 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 15 1 -0.06 0.09 -0.04 -0.18 0.09 0.18 -0.17 0.12 0.10 16 1 0.11 -0.06 -0.08 0.26 -0.12 -0.19 0.24 -0.18 -0.15 19 20 21 A B A Frequencies -- 1099.2465 1189.6287 1254.5432 Red. masses -- 1.5427 2.0870 1.4510 Frc consts -- 1.0983 1.7402 1.3456 IR Inten -- 0.0343 1.8132 0.1886 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.01 -0.05 -0.06 0.13 0.04 0.01 -0.06 2 1 0.11 0.43 -0.01 0.20 0.08 -0.07 -0.07 -0.34 0.03 3 1 0.08 -0.24 -0.01 -0.34 -0.09 -0.08 0.16 0.50 0.01 4 6 -0.10 -0.03 0.01 -0.05 -0.06 -0.13 -0.04 -0.01 -0.06 5 1 -0.11 -0.43 -0.01 0.20 0.08 0.07 0.07 0.34 0.03 6 1 -0.08 0.24 -0.01 -0.34 -0.09 0.08 -0.16 -0.50 0.01 7 6 -0.10 0.00 0.02 0.08 0.08 -0.09 -0.06 -0.06 0.06 8 1 -0.04 -0.37 0.02 0.19 0.27 0.02 -0.10 -0.06 0.03 9 6 0.10 0.00 0.02 0.08 0.08 0.09 0.06 0.06 0.06 10 1 0.04 0.37 0.02 0.19 0.27 -0.02 0.10 0.06 0.03 11 6 0.03 0.01 -0.03 -0.05 -0.05 0.03 0.04 0.04 -0.02 12 1 -0.02 0.05 0.15 0.09 -0.16 -0.21 -0.05 0.12 0.17 13 1 -0.05 -0.20 -0.10 0.05 0.25 0.11 -0.04 -0.13 -0.07 14 6 -0.03 -0.01 -0.03 -0.05 -0.05 -0.03 -0.04 -0.04 -0.02 15 1 0.02 -0.05 0.15 0.09 -0.16 0.21 0.05 -0.12 0.17 16 1 0.05 0.20 -0.10 0.05 0.25 -0.11 0.04 0.13 -0.07 22 23 24 B B A Frequencies -- 1289.4313 1325.5055 1336.0833 Red. masses -- 1.2765 1.1048 1.2389 Frc consts -- 1.2505 1.1436 1.3030 IR Inten -- 6.0320 0.1319 1.2344 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.00 0.01 -0.01 0.05 -0.01 -0.01 0.02 2 1 -0.01 0.51 0.01 0.10 -0.37 -0.01 0.01 0.12 0.00 3 1 0.00 0.41 -0.02 -0.09 0.53 -0.03 -0.04 -0.02 0.00 4 6 0.02 -0.09 0.00 0.01 -0.01 -0.05 0.01 0.01 0.02 5 1 -0.01 0.51 -0.01 0.10 -0.37 0.01 -0.01 -0.12 0.00 6 1 0.00 0.41 0.02 -0.09 0.53 0.03 0.04 0.02 0.00 7 6 -0.05 -0.01 0.00 0.00 -0.02 -0.01 -0.04 0.00 0.04 8 1 0.07 0.16 0.11 -0.08 -0.14 -0.08 0.18 0.52 0.27 9 6 -0.05 -0.01 0.00 0.00 -0.02 0.01 0.04 0.00 0.04 10 1 0.07 0.16 -0.11 -0.08 -0.14 0.08 -0.18 -0.52 0.27 11 6 0.02 0.01 -0.02 0.00 0.02 0.03 0.04 -0.02 -0.07 12 1 0.02 0.02 0.10 -0.02 0.04 0.08 0.02 -0.01 -0.02 13 1 -0.03 -0.05 -0.06 0.02 0.10 0.06 -0.06 -0.25 -0.16 14 6 0.02 0.01 0.02 0.00 0.02 -0.03 -0.04 0.02 -0.07 15 1 0.02 0.02 -0.10 -0.02 0.04 -0.08 -0.02 0.01 -0.02 16 1 -0.03 -0.05 0.06 0.02 0.10 -0.06 0.06 0.25 -0.16 25 26 27 B A A Frequencies -- 1342.5612 1384.1650 1472.1892 Red. masses -- 1.2648 1.4138 1.1842 Frc consts -- 1.3432 1.5959 1.5122 IR Inten -- 0.5395 0.5781 1.6150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.02 0.13 -0.01 -0.01 0.03 0.01 2 1 0.05 -0.30 0.00 0.05 -0.49 -0.01 0.16 -0.01 -0.11 3 1 -0.08 0.03 -0.01 0.07 -0.44 0.04 0.12 -0.12 0.10 4 6 -0.01 0.03 -0.04 -0.02 -0.13 -0.01 0.01 -0.03 0.01 5 1 0.05 -0.30 0.00 -0.05 0.49 -0.01 -0.16 0.01 -0.11 6 1 -0.08 0.03 0.01 -0.07 0.44 0.04 -0.12 0.12 0.10 7 6 -0.03 -0.02 0.05 0.00 0.01 0.03 -0.02 -0.06 -0.04 8 1 0.14 0.47 0.24 -0.01 0.00 0.02 0.08 0.16 0.06 9 6 -0.03 -0.02 -0.05 0.00 -0.01 0.03 0.02 0.06 -0.04 10 1 0.14 0.47 -0.24 0.01 0.00 0.02 -0.08 -0.16 0.06 11 6 0.03 -0.01 -0.06 0.00 -0.01 -0.01 0.01 -0.01 -0.02 12 1 0.00 0.00 -0.03 0.02 -0.04 -0.12 -0.16 0.17 0.41 13 1 -0.06 -0.24 -0.15 -0.02 -0.13 -0.04 0.16 0.35 0.12 14 6 0.03 -0.01 0.06 0.00 0.01 -0.01 -0.01 0.01 -0.02 15 1 0.00 0.00 0.03 -0.02 0.04 -0.12 0.16 -0.17 0.41 16 1 -0.06 -0.24 0.15 0.02 0.13 -0.04 -0.16 -0.35 0.12 28 29 30 B A B Frequencies -- 1474.7797 1508.6194 1523.5539 Red. masses -- 1.1787 1.1092 1.1071 Frc consts -- 1.5104 1.4874 1.5141 IR Inten -- 0.1585 2.0667 4.8622 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.06 -0.02 0.00 -0.06 -0.01 0.00 2 1 -0.09 -0.02 0.07 0.36 0.03 -0.30 0.37 0.00 -0.31 3 1 -0.07 0.12 -0.06 0.38 0.08 0.30 0.38 0.05 0.31 4 6 0.01 -0.03 0.01 0.06 0.02 0.00 -0.06 -0.01 0.00 5 1 -0.09 -0.02 -0.07 -0.36 -0.03 -0.30 0.37 0.00 0.31 6 1 -0.07 0.12 0.06 -0.38 -0.08 0.30 0.38 0.05 -0.31 7 6 0.02 0.07 0.04 0.00 0.02 0.01 0.00 0.01 0.00 8 1 -0.08 -0.17 -0.06 0.00 -0.05 -0.01 0.01 -0.02 0.00 9 6 0.02 0.07 -0.04 0.00 -0.02 0.01 0.00 0.01 0.00 10 1 -0.08 -0.17 0.06 0.00 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 0.17 -0.17 -0.42 0.05 -0.05 -0.13 0.03 -0.03 -0.08 13 1 -0.17 -0.37 -0.13 -0.04 -0.11 -0.03 -0.03 -0.08 -0.02 14 6 -0.01 0.01 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 15 1 0.17 -0.17 0.42 -0.05 0.05 -0.13 0.03 -0.03 0.08 16 1 -0.17 -0.37 0.13 0.04 0.11 -0.03 -0.03 -0.08 0.02 31 32 33 A B A Frequencies -- 1731.4196 1734.3539 3014.6508 Red. masses -- 4.4660 4.5301 1.0639 Frc consts -- 7.8880 8.0286 5.6965 IR Inten -- 4.6900 13.5389 12.7380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.01 -0.05 -0.02 -0.04 0.00 -0.02 2 1 -0.03 -0.09 0.00 -0.03 -0.07 0.00 0.38 0.01 0.52 3 1 0.05 0.10 0.02 0.04 0.13 0.02 0.15 0.00 -0.23 4 6 0.01 0.03 -0.02 -0.01 -0.05 0.02 0.04 0.00 -0.02 5 1 0.03 0.09 0.00 -0.03 -0.07 0.00 -0.38 -0.01 0.52 6 1 -0.05 -0.10 0.02 0.04 0.13 -0.02 -0.15 0.00 -0.23 7 6 0.04 0.23 0.18 0.04 0.23 0.18 0.00 0.00 0.00 8 1 -0.17 -0.24 0.01 -0.17 -0.24 0.01 0.01 0.00 -0.02 9 6 -0.04 -0.23 0.18 0.04 0.23 -0.18 0.00 0.00 0.00 10 1 0.17 0.24 0.01 -0.17 -0.24 -0.01 -0.01 0.00 -0.02 11 6 -0.01 -0.19 -0.18 -0.01 -0.19 -0.18 0.00 0.00 0.00 12 1 -0.20 -0.05 0.25 -0.20 -0.05 0.24 0.00 0.00 0.00 13 1 0.21 0.29 -0.03 0.21 0.29 -0.03 0.00 0.00 0.01 14 6 0.01 0.19 -0.18 -0.01 -0.19 0.18 0.00 0.00 0.00 15 1 0.20 0.05 0.25 -0.20 -0.05 -0.24 0.00 0.00 0.00 16 1 -0.21 -0.29 -0.03 0.21 0.29 0.03 0.00 0.00 0.01 34 35 36 B B A Frequencies -- 3017.1062 3071.6309 3087.4080 Red. masses -- 1.0707 1.0901 1.0986 Frc consts -- 5.7423 6.0596 6.1700 IR Inten -- 42.1163 9.8012 26.2187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.02 0.00 -0.06 2 1 0.41 0.01 0.55 0.09 0.00 0.11 0.17 0.00 0.20 3 1 0.08 0.00 -0.13 -0.40 0.01 0.56 -0.37 0.01 0.52 4 6 -0.04 0.00 0.03 0.03 0.00 0.05 -0.02 0.00 -0.06 5 1 0.41 0.01 -0.55 0.09 0.00 -0.11 -0.17 0.00 0.20 6 1 0.08 0.00 0.13 -0.40 0.01 -0.56 0.37 -0.01 0.52 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 0.00 0.00 0.00 0.05 0.01 -0.06 0.07 0.01 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.00 0.00 0.00 0.05 0.01 0.06 -0.07 -0.01 -0.10 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 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -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 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 37 38 39 B A B Frequencies -- 3134.8231 3135.2971 3155.8101 Red. masses -- 1.0838 1.0841 1.0656 Frc consts -- 6.2751 6.2788 6.2528 IR Inten -- 17.0983 44.0780 10.2690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.01 0.00 0.01 0.04 0.00 0.05 -0.01 0.00 -0.01 3 1 -0.04 0.00 0.06 -0.06 0.00 0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 -0.04 0.00 0.05 -0.01 0.00 0.01 6 1 -0.04 0.00 -0.06 0.06 0.00 0.08 0.00 0.00 0.00 7 6 0.03 0.00 -0.05 0.03 0.00 -0.05 -0.01 0.00 0.01 8 1 -0.40 -0.06 0.54 -0.40 -0.06 0.53 0.09 0.01 -0.12 9 6 0.03 0.00 0.05 -0.03 0.00 -0.05 -0.01 0.00 -0.01 10 1 -0.40 -0.06 -0.54 0.40 0.06 0.53 0.09 0.01 0.12 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.04 12 1 0.09 0.13 -0.01 0.10 0.13 -0.02 0.25 0.33 -0.04 13 1 -0.05 -0.01 0.07 -0.05 -0.01 0.07 -0.32 -0.04 0.45 14 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.04 15 1 0.09 0.13 0.01 -0.10 -0.13 -0.02 0.25 0.33 0.04 16 1 -0.05 -0.01 -0.07 0.05 0.01 0.07 -0.32 -0.04 -0.45 40 41 42 A B A Frequencies -- 3156.0852 3234.2992 3234.4101 Red. masses -- 1.0659 1.1157 1.1156 Frc consts -- 6.2554 6.8762 6.8765 IR Inten -- 3.2616 34.6817 10.2814 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 7 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 -0.09 -0.01 0.13 -0.04 -0.01 0.06 0.04 0.01 -0.06 9 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.09 0.01 0.13 -0.04 -0.01 -0.06 -0.04 -0.01 -0.06 11 6 -0.01 0.03 0.04 0.05 0.04 -0.03 -0.05 -0.04 0.03 12 1 -0.25 -0.33 0.04 -0.32 -0.45 0.04 0.32 0.45 -0.04 13 1 0.32 0.04 -0.45 -0.25 -0.02 0.35 0.25 0.02 -0.35 14 6 0.01 -0.03 0.04 0.05 0.04 0.03 0.05 0.04 0.03 15 1 0.25 0.33 0.04 -0.32 -0.45 -0.04 -0.32 -0.45 -0.04 16 1 -0.32 -0.04 -0.45 -0.25 -0.02 -0.35 -0.25 -0.02 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 140.992521305.469151341.55163 X 0.15422 0.00000 0.98804 Y 0.98804 0.00000 -0.15422 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.61432 0.06635 0.06456 Rotational constants (GHZ): 12.80026 1.38245 1.34526 Zero-point vibrational energy 374173.4 (Joules/Mol) 89.42958 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.91 142.98 167.28 314.59 500.89 (Kelvin) 599.23 629.21 912.74 954.84 1139.62 1348.60 1350.64 1351.88 1375.37 1396.95 1480.39 1492.70 1494.90 1581.57 1711.61 1805.01 1855.20 1907.10 1922.32 1931.64 1991.50 2118.15 2121.88 2170.56 2192.05 2491.12 2495.35 4337.40 4340.94 4419.39 4442.09 4510.31 4510.99 4540.50 4540.90 4653.43 4653.59 Zero-point correction= 0.142515 (Hartree/Particle) Thermal correction to Energy= 0.149836 Thermal correction to Enthalpy= 0.150780 Thermal correction to Gibbs Free Energy= 0.111639 Sum of electronic and zero-point Energies= -234.469285 Sum of electronic and thermal Energies= -234.461965 Sum of electronic and thermal Enthalpies= -234.461021 Sum of electronic and thermal Free Energies= -234.500162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.023 25.457 82.379 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.626 Vibrational 92.246 19.495 17.624 Vibration 1 0.599 1.966 4.018 Vibration 2 0.604 1.950 3.466 Vibration 3 0.608 1.936 3.162 Vibration 4 0.646 1.813 1.970 Vibration 5 0.726 1.579 1.175 Vibration 6 0.780 1.434 0.904 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.446569D-51 -51.350111 -118.238001 Total V=0 0.159276D+15 14.202149 32.701658 Vib (Bot) 0.171787D-63 -63.765010 -146.824362 Vib (Bot) 1 0.274783D+01 0.438989 1.010811 Vib (Bot) 2 0.206536D+01 0.314996 0.725305 Vib (Bot) 3 0.175920D+01 0.245315 0.564859 Vib (Bot) 4 0.905175D+00 -0.043268 -0.099627 Vib (Bot) 5 0.530604D+00 -0.275229 -0.633739 Vib (Bot) 6 0.422727D+00 -0.373940 -0.861029 Vib (Bot) 7 0.396130D+00 -0.402162 -0.926012 Vib (V=0) 0.612704D+02 1.787251 4.115297 Vib (V=0) 1 0.329295D+01 0.517585 1.191783 Vib (V=0) 2 0.262502D+01 0.419133 0.965089 Vib (V=0) 3 0.232887D+01 0.367146 0.845385 Vib (V=0) 4 0.153409D+01 0.185851 0.427937 Vib (V=0) 5 0.122907D+01 0.089576 0.206256 Vib (V=0) 6 0.115475D+01 0.062488 0.143884 Vib (V=0) 7 0.113790D+01 0.056105 0.129186 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.889409D+05 4.949101 11.395727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000941 0.000003631 0.000001251 2 1 0.000000500 0.000002013 0.000000657 3 1 0.000001123 -0.000002298 -0.000000928 4 6 -0.000001040 -0.000003570 0.000001346 5 1 -0.000000811 -0.000002003 -0.000000248 6 1 0.000000650 0.000002243 -0.000001396 7 6 0.000007865 0.000003464 -0.000000529 8 1 -0.000002478 -0.000002991 -0.000002252 9 6 -0.000001649 -0.000003657 -0.000007618 10 1 0.000002895 0.000002978 0.000001706 11 6 -0.000004087 0.000000264 0.000009598 12 1 0.000002617 0.000000595 -0.000001364 13 1 0.000002794 -0.000001288 -0.000000874 14 6 -0.000008179 0.000000117 0.000006480 15 1 0.000000609 -0.000000695 -0.000002865 16 1 0.000000133 0.000001198 -0.000002963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009598 RMS 0.000003229 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000001( 1) 3 H 1 0.000001( 2) 2 -0.000002( 16) 4 C 1 0.000008( 3) 3 0.000033( 17) 2 -0.000065( 30) 0 5 H 4 0.000001( 4) 1 0.000004( 18) 3 -0.000001( 31) 0 6 H 4 0.000001( 5) 1 -0.000005( 19) 3 -0.000001( 32) 0 7 C 1 -0.000005( 6) 4 0.000028( 20) 6 0.000000( 33) 0 8 H 7 0.000001( 7) 1 -0.000003( 21) 4 -0.000007( 34) 0 9 C 4 -0.000005( 8) 1 0.000028( 22) 7 -0.000012( 35) 0 10 H 9 0.000001( 9) 4 -0.000003( 23) 1 -0.000007( 36) 0 11 C 7 -0.000004( 10) 1 -0.000011( 24) 4 -0.000012( 37) 0 12 H 11 0.000000( 11) 7 0.000006( 25) 1 0.000000( 38) 0 13 H 11 0.000003( 12) 7 -0.000002( 26) 1 0.000001( 39) 0 14 C 9 -0.000004( 13) 4 -0.000011( 27) 1 -0.000012( 40) 0 15 H 14 0.000000( 14) 9 0.000006( 28) 4 0.000000( 41) 0 16 H 14 0.000003( 15) 9 -0.000002( 29) 4 0.000001( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000064995 RMS 0.000013810 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 --- 0.00587 0.00696 0.00729 0.03122 0.03145 Eigenvalues --- 0.06432 0.07582 0.07600 0.10989 0.12153 Eigenvalues --- 0.12162 0.13037 0.14230 0.14351 0.15696 Eigenvalues --- 0.19675 0.20874 0.20947 0.25117 0.27399 Eigenvalues --- 0.28914 0.29450 0.29927 0.31543 0.31608 Eigenvalues --- 0.31836 0.32804 0.33518 0.34005 0.34340 Eigenvalues --- 0.34976 0.35402 0.35681 0.35946 0.37313 Eigenvalues --- 0.37314 0.40021 0.44917 0.45032 0.64854 Eigenvalues --- 0.64999 0.96012 Angle between quadratic step and forces= 67.40 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.08060 0.00000 0.00000 0.00001 0.00001 2.08061 B2 2.07283 0.00000 0.00000 0.00001 0.00001 2.07284 B3 2.92482 0.00001 0.00000 -0.00009 -0.00009 2.92473 B4 2.08060 0.00000 0.00000 0.00002 0.00002 2.08061 B5 2.07283 0.00000 0.00000 0.00001 0.00001 2.07284 B6 2.84244 0.00000 0.00000 0.00005 0.00005 2.84249 B7 2.06355 0.00000 0.00000 0.00001 0.00001 2.06356 B8 2.84244 0.00000 0.00000 -0.00001 -0.00001 2.84243 B9 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 B10 2.51989 0.00000 0.00000 -0.00001 -0.00001 2.51988 B11 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 B12 2.05681 0.00000 0.00000 0.00001 0.00001 2.05682 B13 2.51989 0.00000 0.00000 -0.00001 -0.00001 2.51988 B14 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 B15 2.05681 0.00000 0.00000 0.00001 0.00001 2.05682 A1 1.86079 0.00000 0.00000 -0.00002 -0.00002 1.86077 A2 1.90909 0.00003 0.00000 0.00032 0.00032 1.90941 A3 1.89269 0.00000 0.00000 -0.00007 -0.00007 1.89262 A4 1.90909 0.00000 0.00000 -0.00001 -0.00001 1.90908 A5 1.96631 0.00003 0.00000 -0.00003 -0.00003 1.96628 A6 2.01989 0.00000 0.00000 0.00001 0.00001 2.01991 A7 1.96631 0.00003 0.00000 0.00020 0.00020 1.96651 A8 2.01989 0.00000 0.00000 0.00002 0.00002 2.01991 A9 2.18586 -0.00001 0.00000 -0.00004 -0.00004 2.18582 A10 2.12707 0.00001 0.00000 0.00005 0.00005 2.12712 A11 2.12258 0.00000 0.00000 -0.00003 -0.00003 2.12255 A12 2.18586 -0.00001 0.00000 -0.00006 -0.00006 2.18580 A13 2.12707 0.00001 0.00000 0.00005 0.00005 2.12712 A14 2.12258 0.00000 0.00000 -0.00004 -0.00004 2.12254 D1 -2.04314 -0.00006 0.00000 -0.00048 -0.00048 -2.04361 D2 -3.10576 0.00000 0.00000 -0.00055 -0.00055 -3.10632 D3 -1.08285 0.00000 0.00000 -0.00065 -0.00065 -1.08349 D4 1.05968 0.00000 0.00000 -0.00078 -0.00078 1.05890 D5 1.04840 -0.00001 0.00000 -0.00138 -0.00138 1.04702 D6 -3.08098 -0.00001 0.00000 -0.00072 -0.00072 -3.08170 D7 1.04840 -0.00001 0.00000 -0.00141 -0.00141 1.04699 D8 -2.07944 -0.00001 0.00000 -0.00156 -0.00156 -2.08101 D9 3.13495 0.00000 0.00000 0.00019 0.00019 3.13514 D10 -0.01144 0.00000 0.00000 0.00023 0.00023 -0.01121 D11 -2.07944 -0.00001 0.00000 -0.00160 -0.00160 -2.08104 D12 3.13495 0.00000 0.00000 0.00019 0.00019 3.13514 D13 -0.01144 0.00000 0.00000 0.00023 0.00023 -0.01122 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001598 0.001800 YES RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-5.785183D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.101 -DE/DX = 0.0 ! ! B2 1.0969 -DE/DX = 0.0 ! ! B3 1.5478 -DE/DX = 0.0 ! ! B4 1.101 -DE/DX = 0.0 ! ! B5 1.0969 -DE/DX = 0.0 ! ! B6 1.5042 -DE/DX = 0.0 ! ! B7 1.092 -DE/DX = 0.0 ! ! B8 1.5042 -DE/DX = 0.0 ! ! B9 1.092 -DE/DX = 0.0 ! ! B10 1.3335 -DE/DX = 0.0 ! ! B11 1.0868 -DE/DX = 0.0 ! ! B12 1.0884 -DE/DX = 0.0 ! ! B13 1.3335 -DE/DX = 0.0 ! ! B14 1.0868 -DE/DX = 0.0 ! ! B15 1.0884 -DE/DX = 0.0 ! ! A1 106.6156 -DE/DX = 0.0 ! ! A2 109.3828 -DE/DX = 0.0 ! ! A3 108.4432 -DE/DX = 0.0 ! ! A4 109.3828 -DE/DX = 0.0 ! ! A5 112.6612 -DE/DX = 0.0 ! ! A6 115.7313 -DE/DX = 0.0 ! ! A7 112.6612 -DE/DX = 0.0 ! ! A8 115.7313 -DE/DX = 0.0 ! ! A9 125.2406 -DE/DX = 0.0 ! ! A10 121.8722 -DE/DX = 0.0 ! ! A11 121.6149 -DE/DX = 0.0 ! ! A12 125.2406 -DE/DX = 0.0 ! ! A13 121.8722 -DE/DX = 0.0 ! ! A14 121.6149 -DE/DX = 0.0 ! ! D1 -117.0631 -DE/DX = -0.0001 ! ! D2 -177.947 -DE/DX = 0.0 ! ! D3 -62.0426 -DE/DX = 0.0 ! ! D4 60.7151 -DE/DX = 0.0 ! ! D5 60.069 -DE/DX = 0.0 ! ! D6 -176.5272 -DE/DX = 0.0 ! ! D7 60.069 -DE/DX = 0.0 ! ! D8 -119.1434 -DE/DX = 0.0 ! ! D9 179.6194 -DE/DX = 0.0 ! ! D10 -0.6555 -DE/DX = 0.0 ! ! D11 -119.1434 -DE/DX = 0.0 ! ! D12 179.6194 -DE/DX = 0.0 ! ! D13 -0.6555 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|09-Dec-2010|1||# freq b 3lyp/6-31g(d) geom=connectivity||Ci anti2 conformation reoptimised fre quency analysis||0,1|C|H,1,B1|H,1,B2,2,A1|C,1,B3,3,A2,2,D1,0|H,4,B4,1, A3,3,D2,0|H,4,B5,1,A4,3,D3,0|C,1,B6,4,A5,6,D4,0|H,7,B7,1,A6,4,D5,0|C,4 ,B8,1,A7,7,D6,0|H,9,B9,4,A8,1,D7,0|C,7,B10,1,A9,4,D8,0|H,11,B11,7,A10, 1,D9,0|H,11,B12,7,A11,1,D10,0|C,9,B13,4,A12,1,D11,0|H,14,B14,9,A13,4,D 12,0|H,14,B15,9,A14,4,D13,0||B1=1.1010048|B2=1.09689659|B3=1.54775046| B4=1.1010048|B5=1.09689659|B6=1.50415463|B7=1.09198614|B8=1.50415463|B 9=1.09198614|B10=1.33347026|B11=1.08683535|B12=1.08841942|B13=1.333470 26|B14=1.08683535|B15=1.08841942|A1=106.61557048|A2=109.38281594|A3=10 8.44318955|A4=109.38281594|A5=112.66119918|A6=115.73134423|A7=112.6611 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000112,0.00000230,0.00000093,0.00000104,0.00000357,-0.00000135,0.00000 081,0.00000200,0.00000025,-0.00000065,-0.00000224,0.00000140,-0.000007 86,-0.00000346,0.00000053,0.00000248,0.00000299,0.00000225,0.00000165, 0.00000366,0.00000762,-0.00000289,-0.00000298,-0.00000171,0.00000409,- 0.00000026,-0.00000960,-0.00000262,-0.00000059,0.00000136,-0.00000279, 0.00000129,0.00000087,0.00000818,-0.00000012,-0.00000648,-0.00000061,0 .00000069,0.00000287,-0.00000013,-0.00000120,0.00000296|||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 4 minutes 59.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 14:58:10 2010.