Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-31584.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 31585. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, 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, 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: AM64L-G03RevC.02 12-Jun-2004 13-Dec-2005 ****************************************** %chk=olivellaTS34.chk -------------------------------------------------------- # b3lyp/6-31g(d) guess=read geom=checkpoint freq=noraman -------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 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; ---------------------------------- TS3/4 Olivella JACS 2000 122 11416 ---------------------------------- Redundant internal coordinates taken from checkpoint file: olivellaTS34.chk Charge = 0 Multiplicity = 2 C,0,-0.669900159,-0.297732368,-1.6746875373 C,0,-0.6845725372,-0.5832885352,-0.3699829644 C,0,0.7779305755,-0.5418973461,-0.5760885213 C,0,1.2646016596,0.3112910413,0.4544201713 C,0,0.1909116754,0.6862508534,1.2867970908 C,0,-1.016907654,0.1770529509,0.7982137291 H,0,-1.116228346,0.4637015137,-2.3147830125 H,0,1.3693106054,-1.2690977763,-1.114691567 H,0,-2.0153573061,0.4565421544,1.1093735907 H,0,0.2771637628,1.3309482425,2.1559054692 H,0,2.3127299226,0.5078462878,0.6521637098 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3357 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.3271 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4775 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4329 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4236 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.081 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4093 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0846 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3989 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 135.9138 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 81.1921 calculate D2E/DX2 analytically ! ! A3 A(1,2,6) 133.272 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 109.1734 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 104.7256 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 126.3088 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 125.2245 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 109.0584 calculate D2E/DX2 analytically ! ! A9 A(3,4,11) 124.8165 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 125.4741 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 110.7727 calculate D2E/DX2 analytically ! ! A12 A(4,5,10) 124.773 calculate D2E/DX2 analytically ! ! A13 A(6,5,10) 124.3617 calculate D2E/DX2 analytically ! ! A14 A(2,6,5) 106.1196 calculate D2E/DX2 analytically ! ! A15 A(2,6,9) 125.8212 calculate D2E/DX2 analytically ! ! A16 A(5,6,9) 127.0133 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -126.9961 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -18.902 calculate D2E/DX2 analytically ! ! D3 D(1,2,3,4) 129.9823 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,8) -71.0806 calculate D2E/DX2 analytically ! ! D5 D(6,2,3,4) -2.9004 calculate D2E/DX2 analytically ! ! D6 D(6,2,3,8) 156.0367 calculate D2E/DX2 analytically ! ! D7 D(1,2,6,5) -95.2129 calculate D2E/DX2 analytically ! ! D8 D(1,2,6,9) 73.7244 calculate D2E/DX2 analytically ! ! D9 D(3,2,6,5) 0.7969 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,9) 169.7342 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 3.9047 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) 175.0651 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) -155.3309 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,11) 15.8295 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -3.6549 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,10) 179.7224 calculate D2E/DX2 analytically ! ! D17 D(11,4,5,6) -174.7431 calculate D2E/DX2 analytically ! ! D18 D(11,4,5,10) 8.6343 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,2) 1.7055 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,9) -167.0585 calculate D2E/DX2 analytically ! ! D21 D(10,5,6,2) 178.3449 calculate D2E/DX2 analytically ! ! D22 D(10,5,6,9) 9.5809 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 -0.669900 -0.297732 -1.674688 2 6 0 -0.684573 -0.583289 -0.369983 3 6 0 0.777931 -0.541897 -0.576089 4 6 0 1.264602 0.311291 0.454420 5 6 0 0.190912 0.686251 1.286797 6 6 0 -1.016908 0.177053 0.798214 7 1 0 -1.116228 0.463702 -2.314783 8 1 0 1.369311 -1.269098 -1.114692 9 1 0 -2.015357 0.456542 1.109374 10 1 0 0.277164 1.330948 2.155905 11 1 0 2.312730 0.507846 0.652164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335669 0.000000 3 C 1.833780 1.477534 0.000000 4 C 2.940460 2.297649 1.423632 0.000000 5 C 3.237223 2.263432 2.307224 1.409346 0.000000 6 C 2.541865 1.432916 2.372138 2.311168 1.398865 7 H 1.090281 2.250503 2.760820 3.655143 3.837906 8 H 2.327128 2.289839 1.081038 2.229508 3.313482 9 H 3.182795 2.245157 3.411762 3.347864 2.225279 10 H 4.268837 3.312001 3.349942 2.215804 1.085552 11 H 3.867722 3.349505 2.228491 1.084578 2.221869 6 7 8 9 10 6 C 0.000000 7 H 3.127744 0.000000 8 H 3.382986 3.258944 0.000000 9 H 1.082514 3.540245 4.402303 0.000000 10 H 2.202140 4.762427 4.318545 2.667483 0.000000 11 H 3.349215 4.534587 2.677564 4.352472 2.661253 11 11 H 0.000000 Stoichiometry C6H5(2) Framework group C1[X(C6H5)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794163 -0.096553 0.337114 2 6 0 -0.752923 -0.448072 -0.422008 3 6 0 -0.438510 0.986138 -0.256801 4 6 0 0.923148 1.012674 0.157821 5 6 0 1.431305 -0.301865 0.153226 6 6 0 0.427968 -1.220487 -0.172769 7 1 0 -2.237927 -0.447785 1.269006 8 1 0 -0.969943 1.813775 -0.705399 9 1 0 0.470056 -2.296857 -0.065571 10 1 0 2.447031 -0.573932 0.422859 11 1 0 1.509836 1.913785 0.299609 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6660509 4.7295009 3.2059152 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 196.7434968691 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 Initial guess read from the checkpoint file: olivellaTS34.chk Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 0.7805 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. SCF Done: E(UB+HF-LYP) = -231.458123026 A.U. after 1 cycles Convg = 0.4956D-08 -V/T = 2.0097 S**2 = 0.7805 Annihilation of the first spin contaminant: S**2 before annihilation 0.7805, after 0.7506 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 21 NBE= 20 NFC= 0 NFV= 0 NROrb= 100 NOA= 21 NOB= 20 NVA= 79 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTT 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= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 33 vectors were produced by pass 5. 23 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.54D-15 Conv= 1.00D-12. Inverted reduced A of dimension 227 with in-core refinement. Isotropic polarizability for W= 0.000000 57.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.23214 -10.20891 -10.20298 -10.19682 -10.18919 Alpha occ. eigenvalues -- -10.18796 -0.89092 -0.77059 -0.70655 -0.61337 Alpha occ. eigenvalues -- -0.55005 -0.53800 -0.50144 -0.42918 -0.39305 Alpha occ. eigenvalues -- -0.38624 -0.36801 -0.35252 -0.27080 -0.24782 Alpha occ. eigenvalues -- -0.19095 Alpha virt. eigenvalues -- -0.01825 0.02019 0.08817 0.12083 0.14533 Alpha virt. eigenvalues -- 0.16217 0.16755 0.17720 0.20827 0.25469 Alpha virt. eigenvalues -- 0.31603 0.34050 0.40692 0.43092 0.50840 Alpha virt. eigenvalues -- 0.53433 0.54917 0.56197 0.58962 0.59263 Alpha virt. eigenvalues -- 0.59785 0.60362 0.61490 0.64140 0.68771 Alpha virt. eigenvalues -- 0.68934 0.70580 0.75584 0.78954 0.83467 Alpha virt. eigenvalues -- 0.83704 0.84947 0.86020 0.88282 0.92046 Alpha virt. eigenvalues -- 0.93802 0.95751 1.06213 1.09619 1.15270 Alpha virt. eigenvalues -- 1.23928 1.29664 1.33403 1.41507 1.45007 Alpha virt. eigenvalues -- 1.49470 1.55387 1.69736 1.74164 1.76522 Alpha virt. eigenvalues -- 1.81533 1.86893 1.90256 1.94320 1.96670 Alpha virt. eigenvalues -- 1.98853 2.08157 2.15085 2.18682 2.26772 Alpha virt. eigenvalues -- 2.27867 2.28263 2.34348 2.45925 2.50584 Alpha virt. eigenvalues -- 2.56912 2.62030 2.63156 2.72452 2.81292 Alpha virt. eigenvalues -- 2.85503 2.96421 3.03943 4.03688 4.12614 Alpha virt. eigenvalues -- 4.15876 4.33054 4.47444 4.55427 Beta occ. eigenvalues -- -10.22069 -10.21015 -10.20393 -10.19204 -10.18968 Beta occ. eigenvalues -- -10.18523 -0.88591 -0.76170 -0.69819 -0.60264 Beta occ. eigenvalues -- -0.54443 -0.53214 -0.49549 -0.42682 -0.38862 Beta occ. eigenvalues -- -0.38270 -0.35760 -0.34462 -0.24786 -0.22908 Beta virt. eigenvalues -- -0.08394 -0.00544 0.03022 0.09985 0.12271 Beta virt. eigenvalues -- 0.15332 0.16357 0.16884 0.17993 0.20980 Beta virt. eigenvalues -- 0.25923 0.32018 0.34834 0.41392 0.43643 Beta virt. eigenvalues -- 0.51893 0.54196 0.56269 0.56698 0.59113 Beta virt. eigenvalues -- 0.59889 0.60701 0.61382 0.62489 0.64248 Beta virt. eigenvalues -- 0.69208 0.69477 0.71361 0.75886 0.80134 Beta virt. eigenvalues -- 0.83856 0.83999 0.85269 0.86298 0.88938 Beta virt. eigenvalues -- 0.92353 0.94168 0.96836 1.06617 1.10388 Beta virt. eigenvalues -- 1.15644 1.24652 1.30082 1.34059 1.42214 Beta virt. eigenvalues -- 1.45765 1.50019 1.55994 1.70377 1.75499 Beta virt. eigenvalues -- 1.79507 1.82854 1.88061 1.91102 1.94614 Beta virt. eigenvalues -- 1.97925 1.99445 2.09817 2.15741 2.19540 Beta virt. eigenvalues -- 2.27577 2.28772 2.29129 2.35706 2.46558 Beta virt. eigenvalues -- 2.51351 2.57377 2.62470 2.63662 2.73474 Beta virt. eigenvalues -- 2.81822 2.85913 2.96825 3.04301 4.04967 Beta virt. eigenvalues -- 4.12979 4.16989 4.33967 4.47694 4.55537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.344387 0.501985 0.078585 -0.011874 -0.006288 -0.060541 2 C 0.501985 4.891574 0.353793 -0.090672 -0.059595 0.487304 3 C 0.078585 0.353793 5.112901 0.482608 -0.047368 -0.098518 4 C -0.011874 -0.090672 0.482608 4.938089 0.548380 -0.037779 5 C -0.006288 -0.059595 -0.047368 0.548380 4.872103 0.543784 6 C -0.060541 0.487304 -0.098518 -0.037779 0.543784 5.009222 7 H 0.315774 -0.043805 -0.003427 -0.000536 0.000523 -0.003483 8 H -0.014323 -0.032706 0.368862 -0.034711 0.004052 0.003469 9 H 0.000232 -0.043786 0.005546 0.004812 -0.040323 0.360822 10 H -0.000230 0.006050 0.005966 -0.044148 0.363014 -0.047127 11 H 0.000416 0.006791 -0.046124 0.359607 -0.044580 0.005324 7 8 9 10 11 1 C 0.315774 -0.014323 0.000232 -0.000230 0.000416 2 C -0.043805 -0.032706 -0.043786 0.006050 0.006791 3 C -0.003427 0.368862 0.005546 0.005966 -0.046124 4 C -0.000536 -0.034711 0.004812 -0.044148 0.359607 5 C 0.000523 0.004052 -0.040323 0.363014 -0.044580 6 C -0.003483 0.003469 0.360822 -0.047127 0.005324 7 H 0.569337 0.000494 0.000573 0.000004 0.000048 8 H 0.000494 0.533917 -0.000073 -0.000152 -0.001951 9 H 0.000573 -0.000073 0.571983 -0.002706 -0.000124 10 H 0.000004 -0.000152 -0.002706 0.587448 -0.002415 11 H 0.000048 -0.001951 -0.000124 -0.002415 0.590128 Mulliken atomic charges: 1 1 C -0.148123 2 C 0.023067 3 C -0.212824 4 C -0.113777 5 C -0.133703 6 C -0.162478 7 H 0.164497 8 H 0.173121 9 H 0.143044 10 H 0.134296 11 H 0.132879 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016374 2 C 0.023067 3 C -0.039703 4 C 0.019102 5 C 0.000593 6 C -0.019434 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.861875 -0.044018 -0.024184 0.003773 0.002956 -0.033007 2 C -0.044018 -0.104520 0.029015 -0.005380 0.003353 0.020563 3 C -0.024184 0.029015 -0.110897 -0.016307 0.002981 -0.008128 4 C 0.003773 -0.005380 -0.016307 0.336850 -0.004550 -0.012118 5 C 0.002956 0.003353 0.002981 -0.004550 -0.129406 -0.010257 6 C -0.033007 0.020563 -0.008128 -0.012118 -0.010257 0.366737 7 H -0.033910 -0.005892 0.003340 0.000504 0.000329 -0.006671 8 H -0.007591 0.001851 0.008900 -0.003403 0.000235 -0.000267 9 H 0.000488 0.000487 0.000015 0.000021 0.000824 -0.001857 10 H -0.000207 -0.000324 -0.000387 -0.001499 0.000436 -0.000245 11 H -0.000044 -0.000340 0.000499 0.000344 0.000293 0.000135 7 8 9 10 11 1 C -0.033910 -0.007591 0.000488 -0.000207 -0.000044 2 C -0.005892 0.001851 0.000487 -0.000324 -0.000340 3 C 0.003340 0.008900 0.000015 -0.000387 0.000499 4 C 0.000504 -0.003403 0.000021 -0.001499 0.000344 5 C 0.000329 0.000235 0.000824 0.000436 0.000293 6 C -0.006671 -0.000267 -0.001857 -0.000245 0.000135 7 H 0.067349 0.000393 0.000108 -0.000015 0.000001 8 H 0.000393 0.008300 0.000002 -0.000012 -0.000130 9 H 0.000108 0.000002 -0.014647 -0.000098 0.000004 10 H -0.000015 -0.000012 -0.000098 0.011626 -0.000016 11 H 0.000001 -0.000130 0.000004 -0.000016 -0.015253 Mulliken atomic spin densities: 1 1 C 0.726130 2 C -0.105205 3 C -0.115152 4 C 0.298236 5 C -0.132804 6 C 0.314886 7 H 0.025535 8 H 0.008277 9 H -0.014655 10 H 0.009259 11 H -0.014507 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.027589 2 C -0.167296 3 C -0.169219 4 C -0.009754 5 C 0.015107 6 C 0.034370 7 H 0.106956 8 H 0.094254 9 H 0.055270 10 H 0.033168 11 H 0.034734 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079367 2 C -0.167296 3 C -0.074966 4 C 0.024979 5 C 0.048275 6 C 0.089640 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 422.7908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2207 Y= -0.1800 Z= 0.7894 Tot= 0.8392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3947 YY= -31.6347 ZZ= -36.2982 XY= 0.4415 XZ= -0.6447 YZ= -1.2429 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3811 YY= 2.1412 ZZ= -2.5223 XY= 0.4415 XZ= -0.6447 YZ= -1.2429 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5116 YYY= -0.2214 ZZZ= 2.2137 XYY= 2.0492 XXY= -1.6577 XXZ= 5.8941 XZZ= -2.7784 YZZ= 0.0731 YYZ= -0.8595 XYZ= 2.0664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.7884 YYYY= -185.3812 ZZZZ= -61.5728 XXXY= 4.6642 XXXZ= -4.4441 YYYX= -0.5387 YYYZ= -3.4182 ZZZX= -4.2115 ZZZY= -2.5317 XXYY= -83.9164 XXZZ= -60.7494 YYZZ= -46.6434 XXYZ= -4.0963 YYXZ= 2.8327 ZZXY= 0.7370 N-N= 1.967434968691D+02 E-N=-9.291322539443D+02 KE= 2.292240482343D+02 Exact polarizability: 80.278 -0.077 59.924 -2.099 -0.408 31.809 Approx polarizability: 149.365 -0.203 101.613 -5.023 3.709 51.611 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.29488 331.49741 118.28651 110.57564 2 C(13) 0.00903 10.15291 3.62281 3.38665 3 C(13) -0.00086 -0.96797 -0.34539 -0.32288 4 C(13) 0.03051 34.30105 12.23947 11.44160 5 C(13) -0.02286 -25.69774 -9.16959 -8.57184 6 C(13) 0.05192 58.37030 20.82797 19.47023 7 H(1) 0.01657 74.06547 26.42840 24.70558 8 H(1) 0.00576 25.75867 9.19133 8.59217 9 H(1) -0.00494 -22.08554 -7.88067 -7.36694 10 H(1) 0.00367 16.42224 5.85987 5.47787 11 H(1) -0.00459 -20.52002 -7.32205 -6.84474 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.042685 0.207306 -0.164622 2 Atom 0.052391 0.035305 -0.087696 3 Atom 0.049139 0.040005 -0.089144 4 Atom -0.142415 -0.141934 0.284349 5 Atom 0.040154 0.052636 -0.092791 6 Atom -0.005822 -0.164740 0.170562 7 Atom -0.006874 -0.020779 0.027652 8 Atom 0.000426 0.006168 -0.006594 9 Atom -0.015862 0.025337 -0.009476 10 Atom 0.000232 0.003945 -0.004177 11 Atom -0.006000 0.008358 -0.002359 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.370664 0.279037 -0.301410 2 Atom -0.055846 -0.038526 -0.047935 3 Atom 0.018705 0.063519 -0.009164 4 Atom 0.006188 -0.025202 -0.051223 5 Atom -0.000545 0.038693 0.014346 6 Atom -0.051240 -0.226452 0.056089 7 Atom -0.000802 -0.030937 -0.026392 8 Atom 0.010820 -0.002997 -0.006388 9 Atom -0.006423 -0.008160 -0.001725 10 Atom 0.001586 0.000422 0.001359 11 Atom 0.019765 0.001004 0.002445 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3893 -52.240 -18.641 -17.426 -0.6193 0.0118 0.7850 1 C(13) Bbb -0.2832 -38.009 -13.562 -12.678 0.5676 0.6976 0.4373 Bcc 0.6725 90.249 32.203 30.104 -0.5424 0.7164 -0.4387 Baa -0.1222 -16.398 -5.851 -5.470 0.3128 0.3763 0.8721 2 C(13) Bbb 0.0218 2.929 1.045 0.977 0.5776 0.6535 -0.4892 Bcc 0.1004 13.469 4.806 4.493 0.7540 -0.6567 0.0129 Baa -0.1154 -15.487 -5.526 -5.166 -0.3681 0.0988 0.9245 3 C(13) Bbb 0.0363 4.869 1.737 1.624 -0.2911 0.9321 -0.2155 Bcc 0.0791 10.619 3.789 3.542 0.8830 0.3485 0.3143 Baa -0.1497 -20.094 -7.170 -6.703 -0.4793 0.8744 0.0754 4 C(13) Bbb -0.1422 -19.083 -6.809 -6.365 0.8756 0.4707 0.1083 Bcc 0.2919 39.176 13.979 13.068 -0.0592 -0.1179 0.9913 Baa -0.1045 -14.020 -5.003 -4.677 -0.2577 -0.0887 0.9621 5 C(13) Bbb 0.0486 6.527 2.329 2.177 0.8365 -0.5189 0.1762 Bcc 0.0558 7.493 2.674 2.499 0.4836 0.8502 0.2080 Baa -0.1814 -24.338 -8.684 -8.118 0.4478 0.8819 0.1476 6 C(13) Bbb -0.1553 -20.841 -7.437 -6.952 0.6965 -0.4475 0.5610 Bcc 0.3367 45.179 16.121 15.070 -0.5608 0.1484 0.8146 Baa -0.0399 -21.288 -7.596 -7.101 0.4879 0.7139 0.5023 7 H(1) Bbb -0.0129 -6.907 -2.465 -2.304 0.7564 -0.6330 0.1649 Bcc 0.0528 28.196 10.061 9.405 -0.4357 -0.2995 0.8488 Baa -0.0098 -5.217 -1.862 -1.740 -0.3549 0.5451 0.7596 8 H(1) Bbb -0.0068 -3.614 -1.290 -1.206 0.7410 -0.3313 0.5840 Bcc 0.0166 8.831 3.151 2.946 0.5700 0.7701 -0.2864 Baa -0.0223 -11.879 -4.239 -3.962 0.8276 0.1314 0.5458 9 H(1) Bbb -0.0041 -2.166 -0.773 -0.722 -0.5416 -0.0692 0.8378 Bcc 0.0263 14.044 5.011 4.685 -0.1479 0.9889 -0.0140 Baa -0.0044 -2.350 -0.839 -0.784 -0.0373 -0.1536 0.9874 10 H(1) Bbb -0.0004 -0.188 -0.067 -0.063 0.9398 -0.3414 -0.0176 Bcc 0.0048 2.538 0.905 0.846 0.3398 0.9273 0.1571 Baa -0.0199 -10.601 -3.783 -3.536 0.8173 -0.5752 0.0335 11 H(1) Bbb -0.0026 -1.391 -0.496 -0.464 -0.0867 -0.0654 0.9941 Bcc 0.0225 11.992 4.279 4.000 0.5696 0.8154 0.1033 --------------------------------------------------------------------------------- Full mass-weighted force constant matrix: Low frequencies --- -402.4732 -0.0007 -0.0006 0.0006 5.2219 11.1554 Low frequencies --- 17.0763 272.4846 489.6087 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.4398668 1.6050734 5.6936059 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 A Frequencies -- -402.4728 272.4819 489.6085 Red. masses -- 4.2839 2.7962 3.0667 Frc consts -- 0.4088 0.1223 0.4331 IR Inten -- 12.6129 4.9020 2.1244 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.29 -0.01 0.17 -0.08 0.16 -0.02 0.06 0.12 2 6 0.03 -0.16 -0.12 -0.02 0.06 -0.19 -0.03 -0.04 0.19 3 6 -0.24 -0.12 0.12 0.03 0.04 -0.15 0.07 -0.02 -0.22 4 6 -0.09 -0.05 0.10 -0.03 0.01 -0.01 -0.05 0.03 0.07 5 6 0.00 0.05 0.00 -0.09 -0.02 0.14 -0.05 -0.01 0.09 6 6 0.03 -0.04 -0.06 -0.07 0.02 -0.02 0.10 -0.04 -0.21 7 1 0.30 0.55 0.12 0.68 -0.27 0.34 -0.33 0.27 0.05 8 1 0.13 -0.17 -0.45 -0.08 0.08 0.06 0.02 -0.10 -0.31 9 1 0.09 -0.04 0.02 -0.15 0.02 0.02 0.28 -0.07 -0.57 10 1 0.01 0.08 -0.01 -0.15 -0.06 0.33 -0.07 0.01 0.20 11 1 -0.14 -0.01 0.03 -0.02 -0.02 0.09 -0.07 0.01 0.26 4 5 6 A A A Frequencies -- 576.5668 703.3532 738.5044 Red. masses -- 2.8478 1.2858 1.3946 Frc consts -- 0.5578 0.3748 0.4481 IR Inten -- 3.8976 36.0033 93.5627 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.07 0.03 -0.04 0.09 0.01 -0.01 2 6 0.03 0.01 0.02 -0.03 0.01 -0.01 0.01 -0.05 -0.04 3 6 -0.08 0.05 0.19 -0.01 -0.01 -0.02 0.03 0.06 -0.02 4 6 0.05 0.02 -0.23 -0.03 -0.04 0.02 -0.06 0.01 -0.04 5 6 -0.06 -0.04 0.21 0.04 -0.02 0.05 -0.04 -0.02 -0.04 6 6 0.05 -0.02 -0.12 0.02 0.02 0.09 0.03 -0.06 0.07 7 1 -0.22 0.02 -0.12 0.40 0.05 0.20 -0.28 0.40 -0.05 8 1 -0.07 0.01 0.10 -0.01 0.07 0.13 -0.28 0.24 0.70 9 1 0.05 -0.04 -0.31 0.20 -0.05 -0.68 0.11 -0.08 -0.13 10 1 -0.12 -0.04 0.43 0.17 0.06 -0.34 -0.05 0.05 0.04 11 1 0.16 0.01 -0.65 0.00 -0.01 -0.31 -0.10 -0.01 0.24 7 8 9 A A A Frequencies -- 748.0355 778.7222 797.7452 Red. masses -- 3.2198 1.8458 1.3289 Frc consts -- 1.0615 0.6595 0.4983 IR Inten -- 31.2771 25.4697 37.4514 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.09 -0.02 -0.08 -0.01 -0.09 -0.01 -0.04 0.01 2 6 0.19 0.11 0.09 0.08 0.06 0.12 -0.02 -0.01 -0.02 3 6 -0.07 0.21 -0.03 -0.08 0.08 -0.01 0.04 0.00 -0.04 4 6 -0.11 0.00 0.08 -0.05 -0.07 -0.05 -0.04 -0.01 0.12 5 6 -0.12 -0.06 -0.06 0.05 -0.05 -0.01 0.01 0.00 0.02 6 6 -0.03 -0.15 0.07 0.06 -0.03 -0.07 0.03 0.02 -0.08 7 1 -0.15 -0.14 -0.19 0.61 0.28 0.36 -0.08 0.36 0.11 8 1 0.08 0.04 -0.54 -0.12 0.11 0.11 0.00 0.12 0.24 9 1 -0.14 -0.18 -0.22 -0.15 -0.01 0.31 -0.14 0.06 0.43 10 1 0.01 0.11 -0.38 -0.01 0.02 0.27 0.06 0.01 -0.14 11 1 0.19 -0.12 -0.34 -0.08 -0.10 0.29 0.07 0.05 -0.72 10 11 12 A A A Frequencies -- 849.1407 894.1315 908.6774 Red. masses -- 3.3143 1.4515 1.3839 Frc consts -- 1.4080 0.6837 0.6733 IR Inten -- 5.0313 23.6534 5.8792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.11 0.01 0.14 0.00 0.00 0.05 0.00 2 6 0.06 -0.08 0.07 0.00 0.01 0.04 -0.01 0.00 0.01 3 6 0.13 -0.09 0.06 -0.01 -0.02 -0.04 0.00 0.01 -0.02 4 6 0.10 0.21 0.06 -0.05 -0.04 -0.01 -0.05 -0.01 0.07 5 6 -0.23 0.09 -0.06 0.00 0.00 0.05 0.05 -0.02 -0.13 6 6 -0.07 -0.15 -0.03 0.06 -0.06 -0.04 0.02 0.01 0.05 7 1 0.66 -0.07 0.19 0.06 -0.73 -0.28 0.05 -0.28 -0.09 8 1 -0.13 -0.19 0.20 -0.12 0.12 0.34 -0.01 0.04 0.06 9 1 0.17 -0.14 -0.01 -0.02 -0.04 0.28 0.13 0.00 -0.16 10 1 -0.27 -0.03 -0.03 0.13 0.19 -0.24 -0.23 -0.17 0.78 11 1 0.21 0.17 -0.17 -0.06 -0.03 -0.05 -0.02 0.04 -0.38 13 14 15 A A A Frequencies -- 988.0776 1063.8799 1084.4729 Red. masses -- 2.0251 1.6362 1.2373 Frc consts -- 1.1648 1.0911 0.8573 IR Inten -- 30.2130 3.4381 2.6388 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.03 -0.02 0.00 0.02 0.03 0.00 -0.03 2 6 0.14 0.06 0.09 0.01 0.07 -0.03 0.00 -0.02 0.03 3 6 0.00 -0.16 -0.04 0.14 -0.06 0.08 0.01 0.02 0.01 4 6 -0.02 0.01 0.00 -0.11 -0.02 -0.06 -0.04 0.04 -0.02 5 6 0.04 -0.01 0.02 -0.01 0.02 -0.01 -0.03 -0.09 0.01 6 6 -0.12 0.10 -0.01 0.00 -0.08 0.00 0.02 0.06 0.00 7 1 -0.07 0.05 -0.10 0.01 0.07 0.06 0.07 -0.06 -0.03 8 1 -0.38 -0.27 0.23 0.58 0.13 -0.09 0.16 0.10 -0.03 9 1 -0.63 0.06 -0.29 -0.16 -0.09 -0.04 0.31 0.09 0.16 10 1 0.02 -0.14 -0.02 0.05 0.36 0.11 -0.12 -0.70 -0.27 11 1 -0.28 0.18 -0.05 -0.56 0.26 -0.04 -0.40 0.27 0.01 16 17 18 A A A Frequencies -- 1105.2740 1158.4971 1287.1116 Red. masses -- 3.0568 2.2002 1.9331 Frc consts -- 2.2002 1.7398 1.8869 IR Inten -- 0.6829 4.2970 0.3794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.04 -0.05 0.02 0.05 0.03 0.02 -0.04 2 6 -0.07 0.02 -0.10 0.05 0.25 -0.09 -0.07 -0.10 0.01 3 6 -0.08 0.07 -0.01 0.00 -0.12 0.02 0.16 0.13 0.08 4 6 0.07 0.22 0.05 -0.02 -0.03 0.00 -0.08 -0.03 -0.01 5 6 0.18 -0.09 0.03 -0.06 -0.05 -0.02 0.02 -0.08 0.00 6 6 0.04 -0.23 0.00 0.08 -0.04 0.03 -0.03 0.06 -0.02 7 1 -0.06 0.01 0.05 -0.15 0.16 0.05 0.12 -0.04 -0.02 8 1 -0.32 -0.13 -0.12 -0.46 -0.48 -0.06 -0.57 -0.55 -0.29 9 1 -0.43 -0.28 -0.04 0.58 0.00 0.22 0.06 0.08 0.08 10 1 0.19 -0.20 0.01 -0.05 -0.04 -0.03 0.13 0.34 0.00 11 1 -0.30 0.50 -0.01 0.00 -0.05 -0.02 -0.19 0.05 -0.05 19 20 21 A A A Frequencies -- 1319.6454 1442.3905 1468.6270 Red. masses -- 2.0276 2.7324 2.8727 Frc consts -- 2.0804 3.3493 3.6506 IR Inten -- 2.7693 4.3977 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 -0.06 0.02 0.04 -0.02 0.00 0.01 2 6 -0.03 -0.01 -0.04 0.05 -0.03 -0.05 -0.03 -0.02 -0.01 3 6 0.07 -0.05 0.05 0.08 0.10 0.02 -0.06 0.04 -0.02 4 6 -0.14 0.09 -0.03 -0.03 -0.18 -0.02 0.22 -0.13 0.05 5 6 -0.05 -0.05 -0.02 0.03 0.29 0.03 -0.20 -0.02 -0.06 6 6 0.20 0.05 0.04 0.00 -0.10 0.00 0.21 0.07 0.06 7 1 0.03 -0.03 0.03 -0.04 -0.03 0.05 -0.01 -0.03 0.01 8 1 0.07 -0.13 -0.08 -0.27 -0.19 -0.08 -0.15 -0.02 -0.05 9 1 -0.66 0.01 -0.09 -0.20 -0.13 -0.08 -0.46 0.05 -0.12 10 1 -0.10 -0.28 -0.10 -0.22 -0.74 -0.11 -0.18 0.24 -0.01 11 1 0.46 -0.32 0.12 -0.17 -0.10 -0.08 -0.57 0.40 -0.08 22 23 24 A A A Frequencies -- 1593.1299 3161.1203 3212.9240 Red. masses -- 8.2599 1.0989 1.0877 Frc consts -- 12.3517 6.4695 6.6157 IR Inten -- 1.4237 20.2808 7.6942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 0.14 0.25 -0.04 -0.02 0.08 0.00 0.00 0.00 2 6 0.53 -0.26 -0.23 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.05 -0.01 0.00 0.00 0.00 0.02 0.03 0.01 5 6 -0.05 -0.15 -0.01 0.00 0.00 0.00 -0.07 0.02 -0.02 6 6 -0.08 0.11 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.30 -0.19 0.33 0.42 0.30 -0.85 0.00 0.00 0.00 8 1 0.03 0.15 0.01 0.00 0.01 0.00 -0.04 0.06 -0.03 9 1 0.10 0.14 -0.02 0.00 0.00 0.00 -0.01 0.17 -0.02 10 1 0.05 0.21 -0.01 0.00 0.00 0.00 0.79 -0.21 0.21 11 1 -0.05 0.07 0.00 0.00 0.00 0.00 -0.27 -0.40 -0.07 25 26 27 A A A Frequencies -- 3231.2147 3255.6960 3264.9427 Red. masses -- 1.0945 1.0958 1.0946 Frc consts -- 6.7331 6.8437 6.8749 IR Inten -- 12.9325 5.4533 3.5700 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 0.01 -0.01 0.00 -0.01 0.00 -0.04 0.07 -0.03 4 6 -0.04 -0.06 -0.01 0.00 0.01 0.00 0.01 0.02 0.00 5 6 -0.04 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.09 -0.15 0.08 -0.04 0.07 -0.04 0.49 -0.74 0.40 9 1 -0.01 0.18 -0.02 -0.04 0.96 -0.09 0.00 0.06 -0.01 10 1 0.43 -0.12 0.11 -0.21 0.05 -0.06 -0.04 0.01 -0.01 11 1 0.45 0.70 0.11 -0.03 -0.05 -0.01 -0.11 -0.17 -0.03 ------------------- - 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 Molecular mass: 77.03913 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 235.41994 381.59231 562.94104 X 0.99993 -0.00880 -0.00726 Y 0.00861 0.99961 -0.02653 Z 0.00749 0.02646 0.99962 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.36791 0.22698 0.15386 Rotational constants (GHZ): 7.66605 4.72950 3.20592 1 imaginary frequencies ignored. Zero-point vibrational energy 217684.3 (Joules/Mol) 52.02779 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 392.04 704.44 829.55 1011.97 1062.54 (Kelvin) 1076.25 1120.41 1147.78 1221.72 1286.45 1307.38 1421.62 1530.68 1560.31 1590.24 1666.82 1851.86 1898.67 2075.28 2113.02 2292.16 4548.14 4622.68 4648.99 4684.21 4697.52 Zero-point correction= 0.082912 (Hartree/Particle) Thermal correction to Energy= 0.087421 Thermal correction to Enthalpy= 0.088365 Thermal correction to Gibbs Free Energy= 0.054801 Sum of electronic and zero-point Energies= -231.375211 Sum of electronic and thermal Energies= -231.370702 Sum of electronic and thermal Enthalpies= -231.369758 Sum of electronic and thermal Free Energies= -231.403322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.858 17.299 70.643 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 38.940 Rotational 0.889 2.981 25.428 Vibrational 53.080 11.338 4.897 Vibration 1 0.675 1.724 1.580 Vibration 2 0.845 1.273 0.685 Vibration 3 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.621651D-25 -25.206454 -58.040004 Total V=0 0.851412D+13 12.930140 29.772747 Vib (Bot) 0.145276D-37 -37.837805 -87.124766 Vib (Bot) 1 0.708363D+00 -0.149744 -0.344799 Vib (Bot) 2 0.338766D+00 -0.470100 -1.082446 Vib (Bot) 3 0.265200D+00 -0.576426 -1.327269 Vib (V=0) 0.198970D+01 0.298788 0.687985 Vib (V=0) 1 0.136705D+01 0.135785 0.312656 Vib (V=0) 2 0.110396D+01 0.042952 0.098900 Vib (V=0) 3 0.106598D+01 0.027748 0.063893 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.265780D+08 7.424522 17.095594 Rotational 0.805006D+05 4.905799 11.296020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142281 -0.000024823 0.000034271 2 6 -0.000050714 0.000060297 -0.000051441 3 6 -0.000067009 -0.000012002 -0.000037199 4 6 0.000016776 -0.000062298 0.000004685 5 6 -0.000024353 0.000006297 0.000010023 6 6 -0.000011495 0.000018204 0.000033679 7 1 -0.000033455 -0.000008272 0.000025863 8 1 0.000016778 0.000007097 -0.000014117 9 1 0.000005644 -0.000003798 0.000006316 10 1 0.000003011 -0.000005811 0.000004747 11 1 0.000002537 0.000025109 -0.000016826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142281 RMS 0.000037691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060322 RMS 0.000021444 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 --- -0.03010 0.01132 0.01231 0.01587 0.01772 Eigenvalues --- 0.02223 0.03534 0.03900 0.04531 0.07534 Eigenvalues --- 0.08226 0.09584 0.10446 0.10996 0.15108 Eigenvalues --- 0.19329 0.24546 0.29996 0.33610 0.35047 Eigenvalues --- 0.36140 0.36442 0.36868 0.37401 0.37644 Eigenvalues --- 0.45954 0.564561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.030098 Eigenvector: 1 R1 0.01415 R2 -0.00454 R3 -0.36309 R4 -0.01309 R5 -0.04986 R6 0.12991 R7 0.02525 R8 -0.05899 R9 0.00186 R10 0.05951 R11 0.00020 R12 0.00032 A1 -0.01812 A2 -0.36868 A3 -0.02846 A4 0.06743 A5 -0.06618 A6 0.09569 A7 -0.12503 A8 0.01763 A9 -0.01621 A10 -0.01061 A11 0.00153 A12 0.00052 A13 -0.00410 A14 -0.01967 A15 0.01635 A16 -0.00932 D1 0.14019 D2 -0.11729 D3 -0.09136 D4 -0.38392 D5 0.05332 D6 -0.23924 D7 0.41378 D8 0.34590 D9 -0.06539 D10 -0.13327 D11 -0.01845 D12 -0.08086 D13 0.20944 D14 0.14703 D15 -0.02470 D16 0.01279 D17 0.03881 D18 0.07630 D19 0.05719 D20 0.12242 D21 0.02008 D22 0.08531 Angle between quadratic step and forces= 50.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038998 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52405 -0.00005 0.00000 -0.00012 -0.00012 2.52393 R2 2.06033 -0.00001 0.00000 0.00000 0.00000 2.06033 R3 4.39764 -0.00004 0.00000 -0.00139 -0.00139 4.39625 R4 2.79214 -0.00001 0.00000 -0.00004 -0.00004 2.79210 R5 2.70782 0.00003 0.00000 -0.00001 -0.00001 2.70780 R6 2.69027 -0.00001 0.00000 0.00022 0.00022 2.69050 R7 2.04287 0.00004 0.00000 0.00010 0.00010 2.04296 R8 2.66328 0.00003 0.00000 -0.00003 -0.00003 2.66325 R9 2.04956 0.00000 0.00000 0.00001 0.00001 2.04956 R10 2.64347 -0.00001 0.00000 0.00009 0.00009 2.64357 R11 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R12 2.04565 0.00000 0.00000 -0.00002 -0.00002 2.04564 A1 2.37214 -0.00006 0.00000 -0.00054 -0.00054 2.37160 A2 1.41707 -0.00004 0.00000 -0.00084 -0.00084 1.41623 A3 2.32603 0.00003 0.00000 0.00054 0.00054 2.32657 A4 1.90543 0.00003 0.00000 0.00018 0.00018 1.90561 A5 1.82781 -0.00002 0.00000 -0.00014 -0.00014 1.82766 A6 2.20451 0.00005 0.00000 0.00054 0.00054 2.20504 A7 2.18558 -0.00003 0.00000 -0.00037 -0.00037 2.18521 A8 1.90343 0.00001 0.00000 0.00002 0.00002 1.90345 A9 2.17846 -0.00001 0.00000 0.00011 0.00011 2.17857 A10 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 A11 1.93335 0.00000 0.00000 0.00004 0.00004 1.93339 A12 2.17770 0.00000 0.00000 -0.00003 -0.00003 2.17767 A13 2.17052 0.00000 0.00000 -0.00001 -0.00001 2.17051 A14 1.85214 -0.00002 0.00000 -0.00010 -0.00010 1.85203 A15 2.19599 0.00002 0.00000 0.00013 0.00013 2.19613 A16 2.21680 0.00001 0.00000 -0.00001 -0.00001 2.21679 D1 -2.21650 -0.00003 0.00000 -0.00101 -0.00101 -2.21751 D2 -0.32990 -0.00002 0.00000 -0.00148 -0.00148 -0.33139 D3 2.26862 0.00001 0.00000 0.00018 0.00018 2.26880 D4 -1.24059 0.00000 0.00000 0.00012 0.00012 -1.24047 D5 -0.05062 0.00000 0.00000 -0.00013 -0.00013 -0.05075 D6 2.72335 -0.00001 0.00000 -0.00019 -0.00019 2.72316 D7 -1.66178 0.00002 0.00000 0.00091 0.00091 -1.66086 D8 1.28673 0.00001 0.00000 0.00098 0.00098 1.28772 D9 0.01391 0.00000 0.00000 0.00011 0.00011 0.01402 D10 2.96242 0.00000 0.00000 0.00018 0.00018 2.96260 D11 0.06815 0.00000 0.00000 0.00010 0.00010 0.06825 D12 3.05546 0.00002 0.00000 0.00104 0.00104 3.05650 D13 -2.71104 -0.00001 0.00000 -0.00009 -0.00009 -2.71112 D14 0.27628 0.00001 0.00000 0.00085 0.00085 0.27713 D15 -0.06379 0.00000 0.00000 -0.00005 -0.00005 -0.06384 D16 3.13675 0.00000 0.00000 0.00001 0.00001 3.13676 D17 -3.04984 -0.00002 0.00000 -0.00101 -0.00101 -3.05085 D18 0.15070 -0.00001 0.00000 -0.00095 -0.00095 0.14975 D19 0.02977 0.00000 0.00000 -0.00004 -0.00004 0.02973 D20 -2.91572 0.00000 0.00000 -0.00013 -0.00013 -2.91585 D21 3.11271 -0.00001 0.00000 -0.00010 -0.00010 3.11261 D22 0.16722 0.00000 0.00000 -0.00019 -0.00019 0.16703 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-2.450156D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3357 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,8) 2.3271 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4775 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4329 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4236 -DE/DX = 0.0 ! ! R7 R(3,8) 1.081 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4093 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0846 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3989 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,7) 135.9138 -DE/DX = -0.0001 ! ! A2 A(1,2,3) 81.1921 -DE/DX = 0.0 ! ! A3 A(1,2,6) 133.272 -DE/DX = 0.0 ! ! A4 A(3,2,6) 109.1734 -DE/DX = 0.0 ! ! A5 A(2,3,4) 104.7256 -DE/DX = 0.0 ! ! A6 A(2,3,8) 126.3088 -DE/DX = 0.0 ! ! A7 A(4,3,8) 125.2245 -DE/DX = 0.0 ! ! A8 A(3,4,5) 109.0584 -DE/DX = 0.0 ! ! A9 A(3,4,11) 124.8165 -DE/DX = 0.0 ! ! A10 A(5,4,11) 125.4741 -DE/DX = 0.0 ! ! A11 A(4,5,6) 110.7727 -DE/DX = 0.0 ! ! A12 A(4,5,10) 124.773 -DE/DX = 0.0 ! ! A13 A(6,5,10) 124.3617 -DE/DX = 0.0 ! ! A14 A(2,6,5) 106.1196 -DE/DX = 0.0 ! ! A15 A(2,6,9) 125.8212 -DE/DX = 0.0 ! ! A16 A(5,6,9) 127.0133 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -126.9961 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -18.902 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 129.9823 -DE/DX = 0.0 ! ! D4 D(1,2,3,8) -71.0806 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) -2.9004 -DE/DX = 0.0 ! ! D6 D(6,2,3,8) 156.0367 -DE/DX = 0.0 ! ! D7 D(1,2,6,5) -95.2129 -DE/DX = 0.0 ! ! D8 D(1,2,6,9) 73.7244 -DE/DX = 0.0 ! ! D9 D(3,2,6,5) 0.7969 -DE/DX = 0.0 ! ! D10 D(3,2,6,9) 169.7342 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 3.9047 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 175.0651 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -155.3309 -DE/DX = 0.0 ! ! D14 D(8,3,4,11) 15.8295 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -3.6549 -DE/DX = 0.0 ! ! D16 D(3,4,5,10) 179.7224 -DE/DX = 0.0 ! ! D17 D(11,4,5,6) -174.7431 -DE/DX = 0.0 ! ! D18 D(11,4,5,10) 8.6343 -DE/DX = 0.0 ! ! D19 D(4,5,6,2) 1.7055 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -167.0585 -DE/DX = 0.0 ! ! D21 D(10,5,6,2) 178.3449 -DE/DX = 0.0 ! ! D22 D(10,5,6,9) 9.5809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-SMB09\Freq\UB3LYP\6-31G(d)\C6H5(2)\SMB\13-Dec-2005\0\\# B3LYP /6-31G(D) GUESS=READ GEOM=CHECKPOINT FREQ=NORAMAN\\TS3/4 Olivella JACS 2000 122 11416\\0,2\C,-0.669900159,-0.297732368,-1.6746875373\C,-0.68 45725372,-0.5832885352,-0.3699829644\C,0.7779305755,-0.5418973461,-0.5 760885213\C,1.2646016596,0.3112910413,0.4544201713\C,0.1909116754,0.68 62508534,1.2867970908\C,-1.016907654,0.1770529509,0.7982137291\H,-1.11 6228346,0.4637015137,-2.3147830125\H,1.3693106054,-1.2690977763,-1.114 691567\H,-2.0153573061,0.4565421544,1.1093735907\H,0.2771637628,1.3309 482425,2.1559054692\H,2.3127299226,0.5078462878,0.6521637098\\Version= AM64L-G03RevC.02\State=2-A\HF=-231.458123\S2=0.780465\S2-1=0.\S2A=0.75 0566\RMSD=4.956e-09\RMSF=3.769e-05\Dipole=-0.027935,0.3283318,-0.02078 39\DipoleDeriv=0.1041699,-0.033258,0.4002066,-0.0633756,-0.0705275,-0. 3523021,-0.0865166,-0.1531513,-0.116408,-0.1090423,-0.152456,-0.103951 7,-0.0645376,-0.1810755,0.099444,-0.0034242,-0.0411506,-0.2117701,-0.1 117606,0.0089217,-0.0707553,-0.1269153,0.0364529,-0.0527902,0.0467513, -0.0003171,-0.4323507,0.0727427,0.0341056,-0.0429887,0.0930157,-0.1729 508,0.1234789,0.0415305,0.0724574,0.0709448,-0.044457,0.025307,0.02063 33,0.0654399,-0.0125338,0.1180209,-0.0236353,0.1432387,0.1023128,0.059 7069,0.0308086,0.0087216,-0.0650997,-0.0372457,0.0939019,0.0463734,0.1 120565,0.0806477,0.0199524,0.0637136,-0.2058996,0.0822488,0.0937926,0. 2288292,0.006087,0.0556632,0.2071231,0.040985,0.041757,-0.0063274,0.06 67713,0.0528537,-0.1157067,-0.0048315,-0.0169138,0.188922,-0.0354319,0 .0250217,0.0467898,0.0782497,0.1123774,-0.0491486,0.0115385,-0.0267969 ,0.0888653,0.0889664,-0.0081506,-0.0152229,-0.0314067,0.0488779,-0.098 8122,0.0064497,-0.1000943,-0.0383404,-0.0858315,-0.0357708,-0.0312057, -0.0343905,0.1299789,0.0050849,-0.0403229,-0.0449919,0.0600535\Polar=6 1.9744416,0.4235522,37.1180356,6.5262173,14.7508141,72.91838\PG=C01 [X (C6H5)]\NImag=1\\0.11294887,-0.09833780,0.25465492,0.06369024,-0.23823 347,0.65898088,-0.00615742,0.01285195,0.03122056,0.37800031,0.02197594 ,-0.05177099,0.08544864,-0.01946475,0.21139508,-0.01485907,0.12639256, -0.47793965,-0.02772479,0.05251607,0.71753508,0.00776215,0.00678161,-0 .03134016,-0.23104606,-0.00392402,0.08421744,0.48277278,-0.00069503,-0 .02680127,0.01032116,-0.00999173,-0.05042723,-0.02856321,-0.09092226,0 .40848375,0.05136656,-0.00191799,0.01132899,-0.01419351,-0.01372785,-0 .01362995,-0.13398309,0.27656145,0.30135858,-0.00595494,-0.00754540,0. 00478062,-0.05459095,-0.02099965,-0.00134141,-0.11560876,-0.04042859,- 0.06756216,0.76559320,-0.03142322,0.00281604,0.00126546,-0.02184259,-0 .00286245,-0.03635094,-0.00066355,-0.14432698,-0.06452550,0.07531921,0 .25604165,-0.03193199,-0.00596910,0.00481491,-0.01996963,-0.00755895,- 0.03567393,-0.02206648,-0.11314451,-0.15024693,0.00920741,0.19449160,0 .40130330,-0.02532045,-0.00440247,0.02177710,0.00325784,-0.01738310,-0 .07955796,0.04191971,0.01819397,0.05581761,-0.21651828,0.01209601,0.06 354705,0.54093095,0.00213788,0.00379783,0.00023572,-0.01406509,-0.0092 9420,-0.02683405,0.00354881,-0.01008149,-0.02569395,0.05130083,-0.0904 2752,-0.06118742,0.05854966,0.35521252,0.00207240,0.00002604,-0.001913 71,-0.00606928,-0.02787136,-0.03401293,0.00544297,-0.02966592,-0.03319 942,0.11026436,-0.05705093,-0.16855375,-0.00530746,0.31559171,0.571951 93,0.01208478,0.00120865,-0.01064489,-0.08725123,0.03114298,0.04025256 ,-0.04493298,0.00273848,0.01011085,-0.06626359,0.01668948,0.03730741,- 0.25937834,-0.08650996,-0.08977960,0.75911558,0.01351121,0.00336979,-0 .00727395,0.03996295,-0.10738155,-0.07215947,-0.00741899,0.00202464,-0 .03346811,-0.01494231,0.02527753,0.02456477,-0.04635380,-0.11435140,-0 .05915741,-0.03793981,0.24502036,0.01762981,-0.00799146,-0.06265860,0. 04090186,-0.09852173,-0.14409671,0.00810640,-0.00065173,-0.02221436,-0 .01054774,0.01364673,0.02934659,-0.04146979,-0.06039135,-0.11241873,-0 .07195728,0.19328616,0.38785409,-0.08679174,0.08605708,-0.08133707,0.0 0748716,-0.00335188,-0.00261164,0.00250936,0.00784514,0.00735112,0.004 14042,-0.00070945,0.00086323,-0.00012983,-0.00005021,-0.00087554,0.000 01487,-0.00144385,0.00021179,0.07309879,0.08337356,-0.18275672,0.14694 406,0.00272271,0.00469628,-0.01275427,0.00323279,0.00453518,0.00297826 ,0.00346341,0.00189475,-0.00077169,-0.00050903,-0.00172561,-0.00093756 ,-0.00210242,-0.00161861,0.00299705,-0.08982389,0.17532944,-0.06691917 ,0.12187271,-0.13363136,-0.01788367,0.01838211,-0.00746547,0.00925577, 0.00514719,0.00203104,0.00043664,-0.00347022,-0.00426536,-0.00321350,- 0.00170355,-0.00089527,0.00080414,0.00060822,0.00331003,0.07712304,-0. 13999373,0.14116896,-0.00890878,0.00403852,0.00041142,-0.00569898,0.01 509619,0.00718546,-0.13846930,0.11038293,0.08642841,0.01133648,-0.0083 3104,-0.00395690,0.00081183,-0.00102126,-0.00258988,-0.00431032,-0.001 12666,-0.00292212,-0.00028043,-0.00035439,0.00030559,0.14470994,0.0109 6346,-0.00160973,0.00174057,-0.00402399,0.00751755,0.01086614,0.102410 94,-0.18544207,-0.13335100,0.01151754,-0.00226340,0.00111840,0.0029815 9,0.00006894,-0.00337046,-0.00486909,-0.00216861,-0.00234461,0.0007174 6,-0.00115660,-0.00032342,-0.11995511,0.18347357,-0.01909070,0.0076437 8,-0.00324675,-0.00120569,-0.00206798,-0.00515029,0.09639319,-0.114148 22,-0.09556371,0.01292700,-0.01277365,-0.01068246,-0.00512253,-0.00490 523,-0.00194194,0.00266325,0.00043301,-0.00044554,-0.00109303,0.001117 30,0.00018703,-0.08594208,0.12469238,0.11835836,0.00016916,-0.00005582 ,0.00031487,0.00107716,-0.00111359,-0.00085314,0.00013844,0.00016968,- 0.00108542,-0.00317629,-0.00145837,-0.00189974,-0.01193570,0.00901923, 0.01026490,-0.31089106,0.07021736,0.07825177,-0.00002879,-0.00000561,0 .00012153,0.00014306,-0.00009229,0.00012867,0.32429436,-0.00079397,-0. 00093836,0.00062150,0.01573750,-0.00449290,-0.00514792,0.00415310,0.00 127471,-0.00120622,-0.00187223,-0.00072203,-0.00701304,-0.01571815,0.0 0578895,0.00598389,0.07540972,-0.05187741,-0.03280956,-0.00032509,-0.0 0015166,0.00005569,-0.00009007,0.00104286,-0.00114924,-0.07646635,0.05 137098,-0.00048597,0.00012775,0.00075390,0.01916384,-0.00148989,0.0020 9159,-0.00061699,-0.00425318,-0.00305302,-0.00363979,-0.00215340,0.002 86182,-0.00640600,0.00562651,0.00715123,0.07562143,-0.03916879,-0.0736 0605,0.00049834,0.00054289,-0.00061700,0.00122393,0.00070097,-0.000218 16,-0.08596659,0.03886877,0.06434528,0.00006580,-0.00053887,0.00082337 ,-0.00488206,-0.00134705,-0.00393938,-0.00231934,0.00189118,0.00420906 ,0.01003523,0.01278387,0.01662205,-0.06231891,-0.01720308,-0.01498759, 0.00454650,-0.01561312,-0.02013129,0.00006708,-0.00002890,-0.00003943, 0.00062282,0.00060532,0.00084262,0.00064060,0.00074078,0.00079604,0.05 318437,-0.00035101,-0.00000202,-0.00226747,0.00012904,0.00203912,-0.00 505880,-0.00259842,0.00073774,-0.00370042,-0.00562613,0.00126141,0.000 79109,-0.01174898,-0.14316185,-0.14807528,0.00053266,-0.00246534,-0.00 562730,0.00006963,0.00035110,0.00003397,0.00061011,0.00055732,-0.00006 875,-0.00029767,-0.00182332,0.00149869,0.01888585,0.14413819,0.0006060 8,-0.00059319,0.00183948,-0.00180242,-0.00126951,0.00135654,0.00444243 ,-0.00268759,0.00078192,-0.00353158,-0.00870139,-0.00957573,-0.0187165 7,-0.14681070,-0.23369213,0.00307888,-0.00346856,-0.00282621,-0.000100 17,-0.00011240,0.00010784,-0.00085329,-0.00062121,-0.00050122,-0.00028 124,0.00130560,-0.00063021,0.01691726,0.16140606,0.24366099,0.00010257 ,-0.00005745,0.00030392,-0.00019577,-0.00063107,-0.00076807,-0.0027260 1,0.00081621,0.00154056,-0.32899254,-0.05246035,-0.04772241,-0.0113188 4,-0.00570681,-0.00843528,-0.00273422,0.00114700,0.00192660,-0.0000869 2,0.00003178,0.00000905,0.00004366,-0.00025584,-0.00050070,-0.00043094 ,-0.00077524,-0.00018824,0.00035791,0.00039493,0.00024062,0.34598109,- 0.00036103,-0.00075950,0.00119778,-0.00201600,0.00058130,-0.00290611,- 0.01460001,0.00002302,-0.00194867,-0.05018668,-0.04668899,-0.02532116, 0.00429428,0.00417382,0.00452728,0.00369931,0.00417059,-0.00159220,0.0 0101507,0.00060245,-0.00060896,0.00075078,-0.00001983,0.00122662,0.000 08343,0.00052817,-0.00030032,-0.00017598,-0.00163235,0.00155290,0.0574 9683,0.03902132,-0.00207820,-0.00135765,0.00167189,-0.00243727,-0.0038 3955,-0.00301429,-0.01985148,0.00108458,0.00240685,-0.05099335,-0.0243 7775,-0.05932847,0.01865203,0.00607232,0.00752471,0.00254324,-0.004195 87,-0.00224452,-0.00003007,-0.00000989,0.00006956,0.00070947,0.0008922 4,-0.00079532,0.00100439,0.00049050,0.00092061,-0.00111272,0.00106821, -0.00052128,0.05359396,0.02417286,0.05331025\\-0.00014228,0.00002482,- 0.00003427,0.00005071,-0.00006030,0.00005144,0.00006701,0.00001200,0.0 0003720,-0.00001678,0.00006230,-0.00000468,0.00002435,-0.00000630,-0.0 0001002,0.00001150,-0.00001820,-0.00003368,0.00003345,0.00000827,-0.00 002586,-0.00001678,-0.00000710,0.00001412,-0.00000564,0.00000380,-0.00 000632,-0.00000301,0.00000581,-0.00000475,-0.00000254,-0.00002511,0.00 001683\\\@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 14 minutes 18.2 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 13 11:42:04 2005.