Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-22592.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 22593. 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. 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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 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 26-Aug-2005 ****************************************** %chk=10annulene5CP.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; ---------------------------------- pentakiscyclopropa[10]annulene D5h ---------------------------------- Z-Matrix taken from the checkpoint file: 10annulene5CP.chk Charge = 0 Multiplicity = 1 X X,1,2.5 C,1,B1,2,90. C,1,B1,2,90.,3,-72.,0 C,1,B1,2,90.,3,-144.,0 C,1,B1,2,90.,3,144.,0 C,1,B1,2,90.,3,72.,0 C,1,B6,2,90.,3,-D,0 C,1,B6,2,90.,3,D,0 C,1,B6,2,90.,4,-D,0 C,1,B6,2,90.,4,D,0 C,1,B6,2,90.,5,-D,0 C,1,B6,2,90.,5,D,0 C,1,B6,2,90.,6,-D,0 C,1,B6,2,90.,6,D,0 C,1,B6,2,90.,7,-D,0 C,1,B6,2,90.,7,D,0 H,3,B16,1,A1,2,0.,0 H,3,B16,1,A1,2,-180.,0 H,5,B16,1,A1,2,0.,0 H,5,B16,1,A1,2,180.,0 H,4,B16,1,A1,2,0.,0 H,4,B16,1,A1,2,-180.,0 H,7,B16,1,A1,2,0.,0 H,7,B16,1,A1,2,-180.,0 H,6,B16,1,A1,2,0.,0 H,6,B16,1,A1,2,-180.,0 Variables: B1=3.43489099 B6=2.20550482 B16=1.09342481 A1=123.41253638 D=18.12544367 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 3.4349 calculate D2E/DX2 analytically ! ! B6 2.2055 calculate D2E/DX2 analytically ! ! B16 1.0934 calculate D2E/DX2 analytically ! ! A1 123.4125 calculate D2E/DX2 analytically ! ! D 18.1254 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 3.434891 0.000000 0.000000 2 6 0 1.061440 3.266775 0.000000 3 6 0 -2.778885 2.018978 0.000000 4 6 0 -2.778885 -2.018978 0.000000 5 6 0 1.061440 -3.266775 0.000000 6 6 0 2.096063 0.686129 0.000000 7 6 0 2.096063 -0.686129 0.000000 8 6 0 -0.004829 2.205500 0.000000 9 6 0 1.300267 1.781448 0.000000 10 6 0 -2.099047 0.676944 0.000000 11 6 0 -1.292454 1.787125 0.000000 12 6 0 -1.292454 -1.787125 0.000000 13 6 0 -2.099047 -0.676944 0.000000 14 6 0 1.300267 -1.781448 0.000000 15 6 0 -0.004829 -2.205500 0.000000 16 1 0 4.037000 0.000000 0.912712 17 1 0 4.037000 0.000000 -0.912712 18 1 0 -3.266002 2.372889 0.912712 19 1 0 -3.266002 2.372889 -0.912712 20 1 0 1.247502 3.839415 0.912712 21 1 0 1.247502 3.839415 -0.912712 22 1 0 1.247502 -3.839415 0.912712 23 1 0 1.247502 -3.839415 -0.912712 24 1 0 -3.266002 -2.372889 0.912712 25 1 0 -3.266002 -2.372889 -0.912712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.037957 0.000000 3 C 6.533551 4.037957 0.000000 4 C 6.533551 6.533551 4.037957 0.000000 5 C 4.037957 6.533551 6.533551 4.037957 0.000000 6 C 1.504405 2.780320 5.053870 5.575188 4.086062 7 C 1.504405 4.086062 5.575188 5.053870 2.780320 8 C 4.086062 1.504405 2.780320 5.053870 5.575188 9 C 2.780320 1.504405 4.086062 5.575188 5.053870 10 C 5.575188 4.086062 1.504405 2.780320 5.053870 11 C 5.053870 2.780320 1.504405 4.086062 5.575188 12 C 5.053870 5.575188 4.086062 1.504405 2.780320 13 C 5.575188 5.053870 2.780320 1.504405 4.086062 14 C 2.780320 5.053870 5.575188 4.086062 1.504405 15 C 4.086062 5.575188 5.053870 2.780320 1.504405 16 H 1.093425 4.512075 7.166980 7.166980 4.512075 17 H 1.093425 4.512075 7.166980 7.166980 4.512075 18 H 7.166980 4.512075 1.093425 4.512075 7.166980 19 H 7.166980 4.512075 1.093425 4.512075 7.166980 20 H 4.512075 1.093425 4.512075 7.166980 7.166980 21 H 4.512075 1.093425 4.512075 7.166980 7.166980 22 H 4.512075 7.166980 7.166980 4.512075 1.093425 23 H 4.512075 7.166980 7.166980 4.512075 1.093425 24 H 7.166980 7.166980 4.512075 1.093425 4.512075 25 H 7.166980 7.166980 4.512075 1.093425 4.512075 6 7 8 9 10 6 C 0.000000 7 C 1.372258 0.000000 8 C 2.592726 3.574250 0.000000 9 C 1.353889 2.592726 1.372258 0.000000 10 C 4.195119 4.410999 2.592726 3.574250 0.000000 11 C 3.562897 4.195119 1.353889 2.592726 1.372258 12 C 4.195119 3.562897 4.195119 4.410999 2.592726 13 C 4.410999 4.195119 3.562897 4.195119 1.353889 14 C 2.592726 1.353889 4.195119 3.562897 4.195119 15 C 3.574250 2.592726 4.410999 4.195119 3.562897 16 H 2.251900 2.251900 4.694002 3.390621 6.240382 17 H 2.251900 2.251900 4.694002 3.390621 6.240382 18 H 5.694729 6.240382 3.390621 4.694002 2.251900 19 H 5.694729 6.240382 3.390621 4.694002 2.251900 20 H 3.390621 4.694002 2.251900 2.251900 4.694002 21 H 3.390621 4.694002 2.251900 2.251900 4.694002 22 H 4.694002 3.390621 6.240382 5.694729 5.694729 23 H 4.694002 3.390621 6.240382 5.694729 5.694729 24 H 6.240382 5.694729 5.694729 6.240382 3.390621 25 H 6.240382 5.694729 5.694729 6.240382 3.390621 11 12 13 14 15 11 C 0.000000 12 C 3.574250 0.000000 13 C 2.592726 1.372258 0.000000 14 C 4.410999 2.592726 3.574250 0.000000 15 C 4.195119 1.353889 2.592726 1.372258 0.000000 16 H 5.694729 5.694729 6.240382 3.390621 4.694002 17 H 5.694729 5.694729 6.240382 3.390621 4.694002 18 H 2.251900 4.694002 3.390621 6.240382 5.694729 19 H 2.251900 4.694002 3.390621 6.240382 5.694729 20 H 3.390621 6.240382 5.694729 5.694729 6.240382 21 H 3.390621 6.240382 5.694729 5.694729 6.240382 22 H 6.240382 3.390621 4.694002 2.251900 2.251900 23 H 6.240382 3.390621 4.694002 2.251900 2.251900 24 H 4.694002 2.251900 2.251900 4.694002 3.390621 25 H 4.694002 2.251900 2.251900 4.694002 3.390621 16 17 18 19 20 16 H 0.000000 17 H 1.825423 0.000000 18 H 7.678830 7.892820 0.000000 19 H 7.892820 7.678830 1.825423 0.000000 20 H 4.745778 5.084740 4.745778 5.084740 0.000000 21 H 5.084740 4.745778 5.084740 4.745778 1.825423 22 H 4.745778 5.084740 7.678830 7.892820 7.678830 23 H 5.084740 4.745778 7.892820 7.678830 7.892820 24 H 7.678830 7.892820 4.745778 5.084740 7.678830 25 H 7.892820 7.678830 5.084740 4.745778 7.892820 21 22 23 24 25 21 H 0.000000 22 H 7.892820 0.000000 23 H 7.678830 1.825423 0.000000 24 H 7.892820 4.745778 5.084740 0.000000 25 H 7.678830 5.084740 4.745778 1.825423 0.000000 Stoichiometry C15H10 Framework group D5H[5C2(C),SGH(C10),5SGV(H2)] Deg. of freedom 5 Full point group D5H NOp 20 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018978 2.778885 0.000000 2 6 0 -2.018978 2.778885 0.000000 3 6 0 -3.266775 -1.061440 0.000000 4 6 0 0.000000 -3.434891 0.000000 5 6 0 3.266775 -1.061440 0.000000 6 6 0 0.676944 2.099047 0.000000 7 6 0 1.787125 1.292454 0.000000 8 6 0 -1.787125 1.292454 0.000000 9 6 0 -0.676944 2.099047 0.000000 10 6 0 -1.781448 -1.300267 0.000000 11 6 0 -2.205500 0.004829 0.000000 12 6 0 0.686129 -2.096063 0.000000 13 6 0 -0.686129 -2.096063 0.000000 14 6 0 2.205500 0.004829 0.000000 15 6 0 1.781448 -1.300267 0.000000 16 1 0 2.372889 3.266002 0.912712 17 1 0 2.372889 3.266002 -0.912712 18 1 0 -3.839415 -1.247502 0.912712 19 1 0 -3.839415 -1.247502 -0.912712 20 1 0 -2.372889 3.266002 0.912712 21 1 0 -2.372889 3.266002 -0.912712 22 1 0 3.839415 -1.247502 0.912712 23 1 0 3.839415 -1.247502 -0.912712 24 1 0 0.000000 -4.037000 0.912712 25 1 0 0.000000 -4.037000 -0.912712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6863490 0.6863490 0.3471325 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 84 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 245 basis functions, 460 primitive gaussians, 245 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 824.1555226134 Hartrees. NAtoms= 25 NActive= 25 NUniq= 3 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 245 RedAO= T NBF= 91 33 84 37 NBsUse= 245 1.00D-06 NBFU= 91 33 84 37 Initial guess read from the checkpoint file: 10annulene5CP.chk Initial guess orbital symmetries: Occupied (A1') (E1') (E1') (E2') (E2') (E2') (E2') (E1') (E1') (A2') (E2') (E2') (E1') (E1') (A1') (A1') (E1') (E1') (E2') (E2') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (E1') (E1') (A1') (A2") (E1") (E1") (E2") (E2") (A1') (E1') (E1') (E2') (E2') (A2') (A2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") Virtual (E2") (E2") (E1") (E1") (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2') (E1') (E1') (A2") (A1") (E1") (E1") (E2") (E2") (E1') (E1') (A1') (E2') (E2') (E2') (E2') (E2') (E2') (E1') (E1') (A1') (E1') (E1') (A2') (A1') (E1') (E1') (E2') (E2') (A2") (A2') (E1") (E1") (A1') (E1') (E1') (E2') (E2') (E2") (E2") (E1') (E1') (A2") (E2") (E2") (E1") (E1") (E2') (E2') (E1") (E1") (E1') (E1') (A1') (A1") (E2') (E2') (E2") (E2") (E2') (E2') (A2") (E1") (E1") (E1') (E1') (A2') (E2") (E2") (E1') (E1') (A1') (E2') (E2') (E1') (E1') (A2') (E2') (E2') (A1') (E1') (E1') (A2") (E2') (E2') (E2') (E2') (E1') (E1') (E1") (E1") (A2') (E2") (E2") (A1') (E1') (E1') (A1') (A2") (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (A1") (A2') (E2") (E2") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (E1') (E1') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (A2') (E2') (E2') (A1') (E2') (E2') (A1") (E1') (E1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (E2") (E2") (A2') (E1") (E1") (E2') (E2') (A1") (E2') (E2') (E1') (E1') (E1') (E1') (A2') (A2') (A1') (E1') (E1') (E2') (E2') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (E1') (E1') (A2') 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(RB+HF-LYP) = -577.251136467 A.U. after 1 cycles Convg = 0.9590D-09 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 245 NBasis= 245 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 245 NOA= 50 NOB= 50 NVA= 195 NVB= 195 **** Warning!!: The largest alpha MO coefficient is 0.14310660D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 2 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTT 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= 12 IRICut= 12 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 12 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 12 vectors were produced by pass 6. 12 vectors were produced by pass 7. 11 vectors were produced by pass 8. 6 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 118 with in-core refinement. Isotropic polarizability for W= 0.000000 179.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E1') (E1') (E2') (E2') (E2') (E2') (E1') (E1') (A2') (E2') (E2') (E1') (E1') (A1') (A1') (E1') (E1') (E2') (E2') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (E1') (E1') (A1') (A2") (E1") (E1") (E2") (E2") (A1') (E1') (E1') (E2') (E2') (A2') (A2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") Virtual (E2") (E2") (E1") (E1") (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2') (E1') (E1') (A2") (A1") (E1") (E1") (E2") (E2") (E1') (E1') (A1') (E2') (E2') (E2') (E2') (E2') (E2') (E1') (E1') (A1') (E1') (E1') (A2') (A1') (E1') (E1') (E2') (E2') (A2") (A2') (E1") (E1") (A1') (E1') (E1') (E2') (E2') (E2") (E2") (E1') (E1') (A2") (E2") (E2") (E1") (E1") (E2') (E2') (E1") (E1") (E1') (E1') (A1') (A1") (E2') (E2') (E2") (E2") (E2') (E2') (A2") (E1") (E1") (E1') (E1') (A2') (E2") (E2") (E1') (E1') (A1') (E2') (E2') (E1') (E1') (A2') (E2') (E2') (A1') (E1') (E1') (A2") (E2') (E2') (E2') (E2') (E1') (E1') (E1") (E1") (A2') (E2") (E2") (A1') (E1') (E1') (A1') (A2") (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (A1") (A2') (E2") (E2") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (E1') (E1') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (A2') (E2') (E2') (A1') (E2') (E2') (A1") (E1') (E1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (E2") (E2") (A2') (E1") (E1") (E2') (E2') (A1") (E2') (E2') (E1') (E1') (E1') (E1') (A2') (A2') (A1') (E1') (E1') (E2') (E2') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (E1') (E1') (A2') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.21180 -10.21167 -10.21167 -10.21133 -10.21133 Alpha occ. eigenvalues -- -10.21090 -10.21090 -10.21055 -10.21055 -10.21043 Alpha occ. eigenvalues -- -10.20700 -10.20700 -10.20700 -10.20700 -10.20699 Alpha occ. eigenvalues -- -0.89759 -0.88251 -0.88251 -0.85540 -0.85540 Alpha occ. eigenvalues -- -0.67066 -0.67066 -0.66142 -0.65811 -0.65811 Alpha occ. eigenvalues -- -0.57222 -0.57222 -0.55374 -0.55374 -0.53274 Alpha occ. eigenvalues -- -0.46405 -0.45251 -0.45251 -0.43654 -0.43654 Alpha occ. eigenvalues -- -0.40144 -0.39769 -0.39769 -0.34670 -0.34670 Alpha occ. eigenvalues -- -0.34578 -0.31718 -0.29602 -0.29602 -0.29404 Alpha occ. eigenvalues -- -0.29404 -0.26789 -0.26789 -0.21611 -0.21611 Alpha virt. eigenvalues -- -0.05780 -0.05780 0.09324 0.09324 0.09949 Alpha virt. eigenvalues -- 0.09949 0.12102 0.12335 0.12335 0.14368 Alpha virt. eigenvalues -- 0.14368 0.16375 0.16959 0.16959 0.17312 Alpha virt. eigenvalues -- 0.19812 0.19852 0.19852 0.20365 0.20365 Alpha virt. eigenvalues -- 0.20946 0.20946 0.21014 0.23150 0.23150 Alpha virt. eigenvalues -- 0.34093 0.34093 0.34759 0.34759 0.36602 Alpha virt. eigenvalues -- 0.36602 0.36887 0.45817 0.45817 0.47344 Alpha virt. eigenvalues -- 0.48643 0.49544 0.49544 0.50184 0.50184 Alpha virt. eigenvalues -- 0.50640 0.54883 0.55074 0.55074 0.58616 Alpha virt. eigenvalues -- 0.59661 0.59661 0.61797 0.61797 0.61860 Alpha virt. eigenvalues -- 0.61860 0.63467 0.63467 0.66829 0.69178 Alpha virt. eigenvalues -- 0.69178 0.72054 0.72054 0.73301 0.73301 Alpha virt. eigenvalues -- 0.76891 0.76891 0.79421 0.79421 0.81267 Alpha virt. eigenvalues -- 0.81743 0.81846 0.81846 0.84628 0.84628 Alpha virt. eigenvalues -- 0.85110 0.85110 0.85234 0.86935 0.86935 Alpha virt. eigenvalues -- 0.86989 0.86989 0.90198 0.90876 0.90876 Alpha virt. eigenvalues -- 0.91344 0.91344 0.92949 0.98234 0.98234 Alpha virt. eigenvalues -- 1.01121 1.01121 1.02567 1.04864 1.04864 Alpha virt. eigenvalues -- 1.16126 1.21814 1.21814 1.22729 1.23279 Alpha virt. eigenvalues -- 1.23279 1.31176 1.31176 1.31311 1.31311 Alpha virt. eigenvalues -- 1.32470 1.32470 1.41577 1.42870 1.42870 Alpha virt. eigenvalues -- 1.56120 1.65701 1.65701 1.66534 1.66840 Alpha virt. eigenvalues -- 1.68204 1.68204 1.70135 1.70135 1.72089 Alpha virt. eigenvalues -- 1.72089 1.74425 1.74425 1.74699 1.74699 Alpha virt. eigenvalues -- 1.75597 1.75597 1.78169 1.81628 1.84918 Alpha virt. eigenvalues -- 1.84918 1.88371 1.88371 1.95268 1.95988 Alpha virt. eigenvalues -- 1.95988 1.97931 1.97931 2.05406 2.05406 Alpha virt. eigenvalues -- 2.07243 2.07243 2.10294 2.10294 2.13456 Alpha virt. eigenvalues -- 2.13456 2.14688 2.14688 2.16897 2.18682 Alpha virt. eigenvalues -- 2.18682 2.21841 2.21954 2.21954 2.25609 Alpha virt. eigenvalues -- 2.28306 2.28306 2.34484 2.36214 2.36214 Alpha virt. eigenvalues -- 2.43746 2.43746 2.44001 2.44001 2.48656 Alpha virt. eigenvalues -- 2.53526 2.53526 2.63146 2.63146 2.63468 Alpha virt. eigenvalues -- 2.63468 2.65863 2.80027 2.80027 2.84905 Alpha virt. eigenvalues -- 2.84905 2.98830 3.02038 3.02038 3.32101 Alpha virt. eigenvalues -- 3.32101 3.33190 3.33190 3.51236 3.61691 Alpha virt. eigenvalues -- 4.00220 4.07444 4.07444 4.17176 4.17176 Alpha virt. eigenvalues -- 4.37728 4.37728 4.38782 4.43551 4.43551 Alpha virt. eigenvalues -- 4.74434 4.74434 4.92190 4.92190 5.33317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294195 -0.004760 0.000001 0.000001 -0.004760 0.244993 2 C -0.004760 5.294195 -0.004760 0.000001 0.000001 -0.046034 3 C 0.000001 -0.004760 5.294195 -0.004760 0.000001 0.000007 4 C 0.000001 0.000001 -0.004760 5.294195 -0.004760 -0.000002 5 C -0.004760 0.000001 0.000001 -0.004760 5.294195 0.005176 6 C 0.244993 -0.046034 0.000007 -0.000002 0.005176 5.012635 7 C 0.244993 0.005176 -0.000002 0.000007 -0.046034 0.408811 8 C 0.005176 0.244993 -0.046034 0.000007 -0.000002 -0.051022 9 C -0.046034 0.244993 0.005176 -0.000002 0.000007 0.491645 10 C -0.000002 0.005176 0.244993 -0.046034 0.000007 0.000697 11 C 0.000007 -0.046034 0.244993 0.005176 -0.000002 -0.008467 12 C 0.000007 -0.000002 0.005176 0.244993 -0.046034 0.000697 13 C -0.000002 0.000007 -0.046034 0.244993 0.005176 -0.000086 14 C -0.046034 0.000007 -0.000002 0.005176 0.244993 -0.051022 15 C 0.005176 -0.000002 0.000007 -0.046034 0.244993 -0.005388 16 H 0.356133 0.000191 0.000000 0.000000 0.000191 -0.022120 17 H 0.356133 0.000191 0.000000 0.000000 0.000191 -0.022120 18 H 0.000000 0.000191 0.356133 0.000191 0.000000 0.000001 19 H 0.000000 0.000191 0.356133 0.000191 0.000000 0.000001 20 H 0.000191 0.356133 0.000191 0.000000 0.000000 0.000026 21 H 0.000191 0.356133 0.000191 0.000000 0.000000 0.000026 22 H 0.000191 0.000000 0.000000 0.000191 0.356133 -0.000041 23 H 0.000191 0.000000 0.000000 0.000191 0.356133 -0.000041 24 H 0.000000 0.000000 0.000191 0.356133 0.000191 0.000000 25 H 0.000000 0.000000 0.000191 0.356133 0.000191 0.000000 7 8 9 10 11 12 1 C 0.244993 0.005176 -0.046034 -0.000002 0.000007 0.000007 2 C 0.005176 0.244993 0.244993 0.005176 -0.046034 -0.000002 3 C -0.000002 -0.046034 0.005176 0.244993 0.244993 0.005176 4 C 0.000007 0.000007 -0.000002 -0.046034 0.005176 0.244993 5 C -0.046034 -0.000002 0.000007 0.000007 -0.000002 -0.046034 6 C 0.408811 -0.051022 0.491645 0.000697 -0.008467 0.000697 7 C 5.012635 -0.005388 -0.051022 -0.000086 0.000697 -0.008467 8 C -0.005388 5.012635 0.408811 -0.051022 0.491645 0.000697 9 C -0.051022 0.408811 5.012635 -0.005388 -0.051022 -0.000086 10 C -0.000086 -0.051022 -0.005388 5.012635 0.408811 -0.051022 11 C 0.000697 0.491645 -0.051022 0.408811 5.012635 -0.005388 12 C -0.008467 0.000697 -0.000086 -0.051022 -0.005388 5.012635 13 C 0.000697 -0.008467 0.000697 0.491645 -0.051022 0.408811 14 C 0.491645 0.000697 -0.008467 0.000697 -0.000086 -0.051022 15 C -0.051022 -0.000086 0.000697 -0.008467 0.000697 0.491645 16 H -0.022120 -0.000041 0.000026 0.000000 0.000001 0.000001 17 H -0.022120 -0.000041 0.000026 0.000000 0.000001 0.000001 18 H 0.000000 0.000026 -0.000041 -0.022120 -0.022120 -0.000041 19 H 0.000000 0.000026 -0.000041 -0.022120 -0.022120 -0.000041 20 H -0.000041 -0.022120 -0.022120 -0.000041 0.000026 0.000000 21 H -0.000041 -0.022120 -0.022120 -0.000041 0.000026 0.000000 22 H 0.000026 0.000000 0.000001 0.000001 0.000000 0.000026 23 H 0.000026 0.000000 0.000001 0.000001 0.000000 0.000026 24 H 0.000001 0.000001 0.000000 0.000026 -0.000041 -0.022120 25 H 0.000001 0.000001 0.000000 0.000026 -0.000041 -0.022120 13 14 15 16 17 18 1 C -0.000002 -0.046034 0.005176 0.356133 0.356133 0.000000 2 C 0.000007 0.000007 -0.000002 0.000191 0.000191 0.000191 3 C -0.046034 -0.000002 0.000007 0.000000 0.000000 0.356133 4 C 0.244993 0.005176 -0.046034 0.000000 0.000000 0.000191 5 C 0.005176 0.244993 0.244993 0.000191 0.000191 0.000000 6 C -0.000086 -0.051022 -0.005388 -0.022120 -0.022120 0.000001 7 C 0.000697 0.491645 -0.051022 -0.022120 -0.022120 0.000000 8 C -0.008467 0.000697 -0.000086 -0.000041 -0.000041 0.000026 9 C 0.000697 -0.008467 0.000697 0.000026 0.000026 -0.000041 10 C 0.491645 0.000697 -0.008467 0.000000 0.000000 -0.022120 11 C -0.051022 -0.000086 0.000697 0.000001 0.000001 -0.022120 12 C 0.408811 -0.051022 0.491645 0.000001 0.000001 -0.000041 13 C 5.012635 -0.005388 -0.051022 0.000000 0.000000 0.000026 14 C -0.005388 5.012635 0.408811 0.000026 0.000026 0.000000 15 C -0.051022 0.408811 5.012635 -0.000041 -0.000041 0.000001 16 H 0.000000 0.000026 -0.000041 0.569267 -0.042853 0.000000 17 H 0.000000 0.000026 -0.000041 -0.042853 0.569267 0.000000 18 H 0.000026 0.000000 0.000001 0.000000 0.000000 0.569267 19 H 0.000026 0.000000 0.000001 0.000000 0.000000 -0.042853 20 H 0.000001 0.000001 0.000000 -0.000013 0.000000 -0.000013 21 H 0.000001 0.000001 0.000000 0.000000 -0.000013 0.000000 22 H -0.000041 -0.022120 -0.022120 -0.000013 0.000000 0.000000 23 H -0.000041 -0.022120 -0.022120 0.000000 -0.000013 0.000000 24 H -0.022120 -0.000041 0.000026 0.000000 0.000000 -0.000013 25 H -0.022120 -0.000041 0.000026 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000191 0.000191 0.000191 0.000191 0.000000 2 C 0.000191 0.356133 0.356133 0.000000 0.000000 0.000000 3 C 0.356133 0.000191 0.000191 0.000000 0.000000 0.000191 4 C 0.000191 0.000000 0.000000 0.000191 0.000191 0.356133 5 C 0.000000 0.000000 0.000000 0.356133 0.356133 0.000191 6 C 0.000001 0.000026 0.000026 -0.000041 -0.000041 0.000000 7 C 0.000000 -0.000041 -0.000041 0.000026 0.000026 0.000001 8 C 0.000026 -0.022120 -0.022120 0.000000 0.000000 0.000001 9 C -0.000041 -0.022120 -0.022120 0.000001 0.000001 0.000000 10 C -0.022120 -0.000041 -0.000041 0.000001 0.000001 0.000026 11 C -0.022120 0.000026 0.000026 0.000000 0.000000 -0.000041 12 C -0.000041 0.000000 0.000000 0.000026 0.000026 -0.022120 13 C 0.000026 0.000001 0.000001 -0.000041 -0.000041 -0.022120 14 C 0.000000 0.000001 0.000001 -0.022120 -0.022120 -0.000041 15 C 0.000001 0.000000 0.000000 -0.022120 -0.022120 0.000026 16 H 0.000000 -0.000013 0.000000 -0.000013 0.000000 0.000000 17 H 0.000000 0.000000 -0.000013 0.000000 -0.000013 0.000000 18 H -0.042853 -0.000013 0.000000 0.000000 0.000000 -0.000013 19 H 0.569267 0.000000 -0.000013 0.000000 0.000000 0.000000 20 H 0.000000 0.569267 -0.042853 0.000000 0.000000 0.000000 21 H -0.000013 -0.042853 0.569267 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.569267 -0.042853 -0.000013 23 H 0.000000 0.000000 0.000000 -0.042853 0.569267 0.000000 24 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.569267 25 H -0.000013 0.000000 0.000000 0.000000 -0.000013 -0.042853 25 1 C 0.000000 2 C 0.000000 3 C 0.000191 4 C 0.356133 5 C 0.000191 6 C 0.000000 7 C 0.000001 8 C 0.000001 9 C 0.000000 10 C 0.000026 11 C -0.000041 12 C -0.022120 13 C -0.022120 14 C -0.000041 15 C 0.000026 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H -0.000013 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H -0.000013 24 H -0.042853 25 H 0.569267 Mulliken atomic charges: 1 1 C -0.405985 2 C -0.405985 3 C -0.405985 4 C -0.405985 5 C -0.405985 6 C 0.041628 7 C 0.041628 8 C 0.041628 9 C 0.041628 10 C 0.041628 11 C 0.041628 12 C 0.041628 13 C 0.041628 14 C 0.041628 15 C 0.041628 16 H 0.161364 17 H 0.161364 18 H 0.161364 19 H 0.161364 20 H 0.161364 21 H 0.161364 22 H 0.161364 23 H 0.161364 24 H 0.161364 25 H 0.161364 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.083256 2 C -0.083256 3 C -0.083256 4 C -0.083256 5 C -0.083256 6 C 0.041628 7 C 0.041628 8 C 0.041628 9 C 0.041628 10 C 0.041628 11 C 0.041628 12 C 0.041628 13 C 0.041628 14 C 0.041628 15 C 0.041628 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.089805 2 C 0.089805 3 C 0.089798 4 C 0.089799 5 C 0.089798 6 C 0.011710 7 C 0.011702 8 C 0.011702 9 C 0.011710 10 C 0.011708 11 C 0.011701 12 C 0.011716 13 C 0.011716 14 C 0.011701 15 C 0.011708 16 H -0.056604 17 H -0.056604 18 H -0.056602 19 H -0.056602 20 H -0.056604 21 H -0.056604 22 H -0.056602 23 H -0.056602 24 H -0.056606 25 H -0.056606 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023403 2 C -0.023403 3 C -0.023407 4 C -0.023413 5 C -0.023407 6 C 0.011710 7 C 0.011702 8 C 0.011702 9 C 0.011710 10 C 0.011708 11 C 0.011701 12 C 0.011716 13 C 0.011716 14 C 0.011701 15 C 0.011708 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 Sum of APT charges= 0.00004 Electronic spatial extent (au): = 3098.4350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6671 YY= -79.6671 ZZ= -83.4038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2456 YY= 1.2456 ZZ= -2.4911 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2047.3426 YYYY= -2047.3426 ZZZZ= -118.9454 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -682.4475 XXZZ= -349.3952 YYZZ= -349.3952 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.241555226134D+02 E-N=-2.983803583008D+03 KE= 5.715902319982D+02 Symmetry A1 KE= 2.952172060044D+02 Symmetry A2 KE= 8.548606505822D+00 Symmetry B1 KE= 2.552402583547D+02 Symmetry B2 KE= 1.258416113331D+01 Exact polarizability: 231.193 0.000 231.193 0.000 0.000 75.707 Approx polarizability: 428.517 0.000 428.517 0.000 0.000 113.709 Full mass-weighted force constant matrix: Low frequencies --- -8.4818 -8.4752 -3.5749 -0.0052 0.0038 0.0246 Low frequencies --- 85.7989 85.7999 114.7607 Diagonal vibrational polarizability: 3.8180788 3.8184184 10.0027551 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 E2" E2" A2" Frequencies -- 85.7989 85.7999 114.7607 Red. masses -- 4.0758 4.0758 2.9142 Frc consts -- 0.0177 0.0177 0.0226 IR Inten -- 0.0000 0.0000 4.7524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 0.00 0.00 0.10 0.00 0.00 -0.14 2 6 0.00 0.00 -0.26 0.00 0.00 0.07 0.00 0.00 -0.14 3 6 0.00 0.00 0.17 0.00 0.00 -0.21 0.00 0.00 -0.14 4 6 0.00 0.00 -0.02 0.00 0.00 0.27 0.00 0.00 -0.14 5 6 0.00 0.00 -0.15 0.00 0.00 -0.23 0.00 0.00 -0.14 6 6 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 0.09 7 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.09 8 6 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 0.09 9 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 0.09 10 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.00 0.00 0.09 11 6 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 0.09 12 6 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 0.09 13 6 0.00 0.00 0.05 0.00 0.00 0.13 0.00 0.00 0.09 14 6 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 0.09 15 6 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 0.09 16 1 -0.09 -0.07 0.33 0.04 -0.08 0.13 0.09 0.13 -0.24 17 1 0.09 0.07 0.33 -0.04 0.08 0.13 -0.09 -0.13 -0.24 18 1 0.05 0.09 0.22 -0.10 0.03 -0.27 -0.15 -0.05 -0.24 19 1 -0.05 -0.09 0.22 0.10 -0.03 -0.27 0.15 0.05 -0.24 20 1 -0.09 0.08 -0.34 -0.05 -0.08 0.09 -0.09 0.13 -0.24 21 1 0.09 -0.08 -0.34 0.05 0.08 0.09 0.09 -0.13 -0.24 22 1 0.04 -0.09 -0.19 0.11 0.02 -0.29 0.15 -0.05 -0.24 23 1 -0.04 0.09 -0.19 -0.11 -0.02 -0.29 -0.15 0.05 -0.24 24 1 0.09 -0.01 -0.02 0.01 0.12 0.35 0.00 -0.16 -0.24 25 1 -0.09 0.01 -0.02 -0.01 -0.12 0.35 0.00 0.16 -0.24 4 5 6 E2' E2' E1" Frequencies -- 178.2455 178.2469 254.6894 Red. masses -- 6.9458 6.9458 3.0758 Frc consts -- 0.1300 0.1300 0.1176 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.00 0.14 0.16 0.00 0.00 0.00 -0.12 2 6 -0.15 0.09 0.00 0.02 -0.16 0.00 0.00 0.00 -0.11 3 6 0.20 0.08 0.00 -0.05 0.09 0.00 0.00 0.00 0.05 4 6 -0.05 -0.19 0.00 0.09 -0.11 0.00 0.00 0.00 0.14 5 6 -0.05 0.11 0.00 -0.20 0.02 0.00 0.00 0.00 0.03 6 6 -0.06 0.16 0.00 0.11 0.20 0.00 0.00 0.00 0.16 7 6 -0.22 -0.06 0.00 0.07 0.16 0.00 0.00 0.00 0.12 8 6 0.05 0.11 0.00 0.22 -0.13 0.00 0.00 0.00 0.10 9 6 -0.06 0.25 0.00 0.11 0.03 0.00 0.00 0.00 0.15 10 6 0.18 0.04 0.00 -0.10 -0.18 0.00 0.00 0.00 -0.09 11 6 0.21 0.06 0.00 0.15 -0.10 0.00 0.00 0.00 -0.03 12 6 0.07 -0.24 0.00 -0.13 0.01 0.00 0.00 0.00 -0.16 13 6 0.08 -0.11 0.00 -0.12 -0.22 0.00 0.00 0.00 -0.17 14 6 -0.23 -0.06 0.00 -0.10 0.10 0.00 0.00 0.00 -0.01 15 6 -0.01 -0.14 0.00 -0.21 0.13 0.00 0.00 0.00 -0.07 16 1 0.14 -0.16 0.00 0.16 0.14 0.00 0.14 0.17 -0.26 17 1 0.14 -0.16 0.00 0.16 0.14 0.00 -0.14 -0.17 -0.26 18 1 0.20 0.09 0.00 -0.09 0.20 0.00 0.10 0.00 0.12 19 1 0.20 0.09 0.00 -0.09 0.20 0.00 -0.10 0.00 0.12 20 1 -0.21 0.04 0.00 -0.04 -0.21 0.00 -0.13 0.15 -0.24 21 1 -0.21 0.04 0.00 -0.04 -0.21 0.00 0.13 -0.15 -0.24 22 1 -0.02 0.21 0.00 -0.21 -0.02 0.00 -0.07 -0.01 0.07 23 1 -0.02 0.21 0.00 -0.21 -0.02 0.00 0.07 0.01 0.07 24 1 -0.11 -0.19 0.00 0.19 -0.11 0.00 0.00 0.25 0.31 25 1 -0.11 -0.19 0.00 0.19 -0.11 0.00 0.00 -0.25 0.31 7 8 9 E1" E2" E2" Frequencies -- 254.6898 288.5206 288.5212 Red. masses -- 3.0758 3.4149 3.4149 Frc consts -- 0.1176 0.1675 0.1675 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.09 2 6 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.10 3 6 0.00 0.00 -0.13 0.00 0.00 0.07 0.00 0.00 -0.07 4 6 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 0.02 5 6 0.00 0.00 0.14 0.00 0.00 0.09 0.00 0.00 0.04 6 6 0.00 0.00 -0.06 0.00 0.00 0.19 0.00 0.00 -0.04 7 6 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 0.14 8 6 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.08 9 6 0.00 0.00 0.08 0.00 0.00 0.19 0.00 0.00 -0.04 10 6 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 0.17 11 6 0.00 0.00 0.16 0.00 0.00 -0.18 0.00 0.00 -0.09 12 6 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.20 13 6 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.17 14 6 0.00 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 0.14 15 6 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 -0.20 16 1 -0.06 -0.12 0.16 0.26 -0.09 -0.10 -0.03 0.20 -0.18 17 1 0.06 0.12 0.16 -0.26 0.09 -0.10 0.03 -0.20 -0.18 18 1 -0.22 -0.08 -0.29 0.04 0.24 0.14 -0.17 0.16 -0.15 19 1 0.22 0.08 -0.29 -0.04 -0.24 0.14 0.17 -0.16 -0.15 20 1 -0.08 0.15 -0.20 -0.25 -0.16 -0.03 0.06 -0.15 0.21 21 1 0.08 -0.15 -0.20 0.25 0.16 -0.03 -0.06 0.15 0.21 22 1 -0.23 0.08 0.30 -0.10 0.17 0.19 -0.15 -0.23 0.09 23 1 0.23 -0.08 0.30 0.10 -0.17 0.19 0.15 0.23 0.09 24 1 0.03 0.02 0.02 0.05 -0.16 -0.20 0.29 0.03 0.04 25 1 -0.03 -0.02 0.02 -0.05 0.16 -0.20 -0.29 -0.03 0.04 10 11 12 E2' E2' E2" Frequencies -- 350.1018 350.1032 369.3400 Red. masses -- 3.9350 3.9350 4.0546 Frc consts -- 0.2842 0.2842 0.3259 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.00 0.21 -0.12 0.00 0.00 0.00 -0.06 2 6 -0.20 -0.05 0.00 -0.08 -0.17 0.00 0.00 0.00 0.06 3 6 -0.07 0.24 0.00 -0.12 -0.01 0.00 0.00 0.00 -0.04 4 6 0.22 0.06 0.00 -0.13 0.10 0.00 0.00 0.00 0.00 5 6 0.07 -0.13 0.00 0.11 0.21 0.00 0.00 0.00 0.04 6 6 -0.05 -0.05 0.00 0.05 0.09 0.00 0.00 0.00 0.23 7 6 -0.06 -0.09 0.00 -0.05 -0.04 0.00 0.00 0.00 0.16 8 6 0.02 0.01 0.00 0.07 -0.10 0.00 0.00 0.00 -0.17 9 6 -0.07 0.10 0.00 0.03 0.00 0.00 0.00 0.00 -0.23 10 6 -0.06 -0.04 0.00 -0.10 -0.02 0.00 0.00 0.00 0.04 11 6 0.09 0.01 0.00 -0.07 -0.04 0.00 0.00 0.00 0.21 12 6 -0.01 0.12 0.00 0.02 0.04 0.00 0.00 0.00 0.10 13 6 -0.02 -0.02 0.00 0.00 0.12 0.00 0.00 0.00 -0.10 14 6 0.11 -0.04 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.20 15 6 0.05 0.00 0.00 0.10 -0.05 0.00 0.00 0.00 -0.04 16 1 0.00 -0.14 0.00 0.30 -0.19 0.00 0.18 0.16 -0.22 17 1 0.00 -0.14 0.00 0.30 -0.19 0.00 -0.18 -0.16 -0.22 18 1 -0.10 0.35 0.00 -0.12 0.00 0.00 -0.10 -0.17 -0.14 19 1 -0.10 0.35 0.00 -0.12 0.00 0.00 0.10 0.17 -0.14 20 1 -0.27 -0.10 0.00 -0.15 -0.21 0.00 0.18 -0.16 0.22 21 1 -0.27 -0.10 0.00 -0.15 -0.21 0.00 -0.18 0.16 0.22 22 1 0.05 -0.17 0.00 0.15 0.31 0.00 -0.09 0.18 0.13 23 1 0.05 -0.17 0.00 0.15 0.31 0.00 0.09 -0.18 0.13 24 1 0.31 0.06 0.00 -0.19 0.10 0.00 -0.17 0.00 0.00 25 1 0.31 0.06 0.00 -0.19 0.10 0.00 0.17 0.00 0.00 13 14 15 E2" E1' E1' Frequencies -- 369.3404 399.0685 399.0687 Red. masses -- 4.0546 3.6168 3.6168 Frc consts -- 0.3259 0.3394 0.3394 IR Inten -- 0.0000 4.8697 4.8696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.09 0.00 0.21 -0.14 0.00 2 6 0.00 0.00 0.02 0.21 0.14 0.00 -0.01 0.09 0.00 3 6 0.00 0.00 -0.05 -0.10 0.09 0.00 0.04 -0.23 0.00 4 6 0.00 0.00 0.06 0.18 -0.06 0.00 0.18 0.06 0.00 5 6 0.00 0.00 -0.05 0.04 0.23 0.00 -0.10 -0.09 0.00 6 6 0.00 0.00 0.03 -0.02 -0.06 0.00 0.01 0.09 0.00 7 6 0.00 0.00 -0.16 -0.07 -0.05 0.00 -0.06 -0.02 0.00 8 6 0.00 0.00 -0.16 -0.06 0.02 0.00 -0.07 0.05 0.00 9 6 0.00 0.00 0.04 0.01 -0.09 0.00 -0.02 0.06 0.00 10 6 0.00 0.00 0.23 -0.08 -0.07 0.00 0.02 0.03 0.00 11 6 0.00 0.00 0.11 -0.03 -0.01 0.00 -0.10 0.02 0.00 12 6 0.00 0.00 -0.21 -0.01 -0.01 0.00 -0.04 0.10 0.00 13 6 0.00 0.00 -0.21 -0.04 -0.10 0.00 -0.01 0.01 0.00 14 6 0.00 0.00 0.11 -0.10 -0.02 0.00 -0.04 0.01 0.00 15 6 0.00 0.00 0.23 0.02 -0.03 0.00 -0.08 0.07 0.00 16 1 0.08 -0.16 0.08 0.00 -0.10 0.00 0.31 -0.21 0.00 17 1 -0.08 0.16 0.08 0.00 -0.10 0.00 0.31 -0.21 0.00 18 1 -0.22 0.03 -0.19 -0.12 0.14 0.00 0.07 -0.33 0.00 19 1 0.22 -0.03 -0.19 -0.12 0.14 0.00 0.07 -0.33 0.00 20 1 -0.09 -0.15 0.07 0.31 0.21 0.00 0.00 0.10 0.00 21 1 0.09 0.15 0.07 0.31 0.21 0.00 0.00 0.10 0.00 22 1 0.22 0.03 -0.19 0.07 0.34 0.00 -0.12 -0.14 0.00 23 1 -0.22 -0.03 -0.19 0.07 0.34 0.00 -0.12 -0.14 0.00 24 1 0.00 0.25 0.23 0.27 -0.06 0.00 0.27 0.06 0.00 25 1 0.00 -0.25 0.23 0.27 -0.06 0.00 0.27 0.06 0.00 16 17 18 E1" E1" A1' Frequencies -- 512.6631 512.6633 541.0982 Red. masses -- 4.1570 4.1570 6.3714 Frc consts -- 0.6437 0.6437 1.0991 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.13 -0.17 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.13 -0.17 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.01 0.20 0.07 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.21 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.01 -0.20 0.07 0.00 6 6 0.00 0.00 -0.23 0.00 0.00 0.08 -0.06 -0.15 0.00 7 6 0.00 0.00 0.15 0.00 0.00 -0.18 -0.13 -0.10 0.00 8 6 0.00 0.00 -0.14 0.00 0.00 -0.19 0.13 -0.10 0.00 9 6 0.00 0.00 0.22 0.00 0.00 0.09 0.06 -0.15 0.00 10 6 0.00 0.00 0.14 0.00 0.00 -0.19 0.13 0.09 0.00 11 6 0.00 0.00 -0.02 0.00 0.00 0.24 0.16 0.01 0.00 12 6 0.00 0.00 0.23 0.00 0.00 0.07 -0.04 0.15 0.00 13 6 0.00 0.00 -0.23 0.00 0.00 0.06 0.04 0.15 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.24 -0.16 0.01 0.00 15 6 0.00 0.00 -0.13 0.00 0.00 -0.20 -0.13 0.09 0.00 16 1 -0.25 0.18 -0.02 0.17 -0.12 -0.02 -0.13 -0.18 0.00 17 1 0.25 -0.18 -0.02 -0.17 0.12 -0.02 -0.13 -0.18 0.00 18 1 -0.03 0.12 0.03 0.11 -0.34 0.01 0.22 0.07 0.00 19 1 0.03 -0.12 0.03 -0.11 0.34 0.01 0.22 0.07 0.00 20 1 -0.24 -0.18 0.02 -0.19 -0.13 -0.02 0.13 -0.18 0.00 21 1 0.24 0.18 0.02 0.19 0.13 -0.02 0.13 -0.18 0.00 22 1 -0.03 -0.10 -0.03 -0.11 -0.34 0.01 -0.22 0.07 0.00 23 1 0.03 0.10 -0.03 0.11 0.34 0.01 -0.22 0.07 0.00 24 1 -0.38 0.00 0.00 -0.01 0.00 0.03 0.00 0.23 0.00 25 1 0.38 0.00 0.00 0.01 0.00 0.03 0.00 0.23 0.00 19 20 21 E2' E2' A1" Frequencies -- 596.1440 596.1445 604.1160 Red. masses -- 7.5428 7.5428 4.1097 Frc consts -- 1.5794 1.5794 0.8837 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.17 0.00 -0.14 -0.08 0.00 0.00 0.00 0.00 2 6 0.19 -0.01 0.00 0.09 0.19 0.00 0.00 0.00 0.00 3 6 -0.14 -0.06 0.00 0.08 -0.22 0.00 0.00 0.00 0.00 4 6 0.13 0.13 0.00 -0.20 0.08 0.00 0.00 0.00 0.00 5 6 -0.02 -0.23 0.00 0.16 0.04 0.00 0.00 0.00 0.00 6 6 -0.01 0.28 0.00 -0.06 0.00 0.00 0.00 0.00 0.17 7 6 -0.24 -0.04 0.00 -0.11 -0.08 0.00 0.00 0.00 -0.17 8 6 0.20 -0.09 0.00 0.17 0.00 0.00 0.00 0.00 0.17 9 6 0.06 0.12 0.00 -0.01 0.25 0.00 0.00 0.00 -0.17 10 6 -0.09 -0.04 0.00 -0.13 -0.23 0.00 0.00 0.00 0.17 11 6 -0.07 -0.03 0.00 0.25 -0.11 0.00 0.00 0.00 -0.17 12 6 0.10 -0.04 0.00 -0.15 0.21 0.00 0.00 0.00 0.17 13 6 0.10 0.18 0.00 -0.15 -0.12 0.00 0.00 0.00 -0.17 14 6 -0.20 -0.11 0.00 0.16 0.01 0.00 0.00 0.00 0.17 15 6 0.15 -0.23 0.00 0.03 0.06 0.00 0.00 0.00 -0.17 16 1 -0.16 0.17 0.00 -0.14 -0.08 0.00 0.22 -0.16 0.00 17 1 -0.16 0.17 0.00 -0.14 -0.08 0.00 -0.22 0.16 0.00 18 1 -0.14 -0.06 0.00 0.08 -0.23 0.00 -0.08 0.25 0.00 19 1 -0.14 -0.06 0.00 0.08 -0.23 0.00 0.08 -0.25 0.00 20 1 0.19 -0.01 0.00 0.09 0.19 0.00 0.22 0.16 0.00 21 1 0.19 -0.01 0.00 0.09 0.19 0.00 -0.22 -0.16 0.00 22 1 -0.02 -0.23 0.00 0.16 0.04 0.00 -0.08 -0.25 0.00 23 1 -0.02 -0.23 0.00 0.16 0.04 0.00 0.08 0.25 0.00 24 1 0.13 0.13 0.00 -0.20 0.08 0.00 -0.27 0.00 0.00 25 1 0.13 0.13 0.00 -0.20 0.08 0.00 0.27 0.00 0.00 22 23 24 A2' E1' E1' Frequencies -- 624.1376 743.5057 743.5058 Red. masses -- 4.4214 7.9119 7.9119 Frc consts -- 1.0148 2.5769 2.5769 IR Inten -- 0.0000 3.5596 3.5601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.07 0.00 0.04 0.12 0.00 0.14 0.16 0.00 2 6 -0.09 -0.07 0.00 0.07 -0.15 0.00 -0.13 0.13 0.00 3 6 0.04 -0.11 0.00 0.21 0.09 0.00 0.11 0.00 0.00 4 6 0.12 0.00 0.00 -0.04 -0.03 0.00 0.00 0.25 0.00 5 6 0.04 0.11 0.00 0.23 -0.08 0.00 -0.06 -0.02 0.00 6 6 0.10 -0.12 0.00 -0.04 0.29 0.00 0.06 -0.07 0.00 7 6 0.15 -0.06 0.00 -0.22 0.01 0.00 0.21 0.06 0.00 8 6 0.15 0.06 0.00 -0.17 -0.02 0.00 -0.25 0.06 0.00 9 6 0.10 0.12 0.00 -0.03 -0.27 0.00 -0.07 -0.13 0.00 10 6 -0.01 0.16 0.00 0.11 0.16 0.00 -0.07 -0.22 0.00 11 6 -0.08 0.13 0.00 -0.02 0.06 0.00 0.26 -0.14 0.00 12 6 -0.15 0.04 0.00 -0.22 0.18 0.00 -0.05 0.11 0.00 13 6 -0.15 -0.04 0.00 -0.22 -0.20 0.00 0.00 0.07 0.00 14 6 -0.08 -0.13 0.00 0.04 -0.03 0.00 -0.26 -0.15 0.00 15 6 -0.01 -0.16 0.00 0.10 -0.10 0.00 0.09 -0.25 0.00 16 1 -0.21 0.15 0.00 0.13 0.07 0.00 0.10 0.21 0.00 17 1 -0.21 0.15 0.00 0.13 0.07 0.00 0.10 0.21 0.00 18 1 0.08 -0.25 0.00 0.24 0.04 0.00 0.08 0.10 0.00 19 1 0.08 -0.25 0.00 0.24 0.04 0.00 0.08 0.10 0.00 20 1 -0.21 -0.15 0.00 0.15 -0.11 0.00 -0.07 0.19 0.00 21 1 -0.21 -0.15 0.00 0.15 -0.11 0.00 -0.07 0.19 0.00 22 1 0.08 0.25 0.00 0.25 -0.06 0.00 -0.03 0.09 0.00 23 1 0.08 0.25 0.00 0.25 -0.06 0.00 -0.03 0.09 0.00 24 1 0.26 0.00 0.00 0.08 -0.03 0.00 0.01 0.26 0.00 25 1 0.26 0.00 0.00 0.08 -0.03 0.00 0.01 0.26 0.00 25 26 27 A2' A2" A1' Frequencies -- 985.5342 992.2149 996.9933 Red. masses -- 7.5515 1.2835 8.3760 Frc consts -- 4.3214 0.7445 4.9054 IR Inten -- 0.0000 0.0766 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 0.00 0.00 -0.06 -0.13 -0.18 0.00 2 6 -0.05 -0.04 0.00 0.00 0.00 -0.06 0.13 -0.18 0.00 3 6 0.02 -0.06 0.00 0.00 0.00 -0.06 0.21 0.07 0.00 4 6 0.07 0.00 0.00 0.00 0.00 -0.06 0.00 0.22 0.00 5 6 0.02 0.06 0.00 0.00 0.00 -0.06 -0.21 0.07 0.00 6 6 0.15 0.19 0.00 0.00 0.00 0.02 -0.05 0.20 0.00 7 6 -0.13 -0.20 0.00 0.00 0.00 0.02 0.21 0.01 0.00 8 6 -0.13 0.20 0.00 0.00 0.00 0.02 -0.21 0.01 0.00 9 6 0.15 -0.19 0.00 0.00 0.00 0.02 0.05 0.20 0.00 10 6 -0.23 -0.07 0.00 0.00 0.00 0.02 -0.07 -0.19 0.00 11 6 0.22 0.08 0.00 0.00 0.00 0.02 -0.17 0.11 0.00 12 6 -0.01 -0.24 0.00 0.00 0.00 0.02 0.16 -0.13 0.00 13 6 -0.01 0.24 0.00 0.00 0.00 0.02 -0.16 -0.13 0.00 14 6 0.22 -0.08 0.00 0.00 0.00 0.02 0.17 0.11 0.00 15 6 -0.23 0.07 0.00 0.00 0.00 0.02 0.07 -0.19 0.00 16 1 -0.16 0.12 0.00 -0.17 -0.23 0.13 -0.11 -0.15 -0.02 17 1 -0.16 0.12 0.00 0.17 0.23 0.13 -0.11 -0.15 0.02 18 1 0.06 -0.19 0.00 0.27 0.09 0.13 0.17 0.06 -0.02 19 1 0.06 -0.19 0.00 -0.27 -0.09 0.13 0.17 0.06 0.02 20 1 -0.16 -0.12 0.00 0.17 -0.23 0.13 0.11 -0.15 -0.02 21 1 -0.16 -0.12 0.00 -0.17 0.23 0.13 0.11 -0.15 0.02 22 1 0.06 0.19 0.00 -0.27 0.09 0.13 -0.17 0.06 -0.02 23 1 0.06 0.19 0.00 0.27 -0.09 0.13 -0.17 0.06 0.02 24 1 0.20 0.00 0.00 0.00 0.29 0.13 0.00 0.18 -0.02 25 1 0.20 0.00 0.00 0.00 -0.29 0.13 0.00 0.18 0.02 28 29 30 A1" E1" E1" Frequencies -- 1004.3811 1010.6845 1010.6845 Red. masses -- 1.2016 1.2476 1.2476 Frc consts -- 0.7142 0.7509 0.7509 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.02 6 6 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.05 7 6 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.01 9 6 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.03 10 6 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.06 11 6 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.06 12 6 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.03 13 6 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.00 14 6 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.04 15 6 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.05 16 1 -0.25 0.18 0.00 0.11 -0.26 0.06 -0.32 0.09 0.05 17 1 0.25 -0.18 0.00 -0.11 0.26 0.06 0.32 -0.09 0.05 18 1 0.10 -0.30 0.00 -0.17 -0.07 -0.08 -0.13 0.37 0.00 19 1 -0.10 0.30 0.00 0.17 0.07 -0.08 0.13 -0.37 0.00 20 1 -0.25 -0.18 0.00 0.26 0.27 -0.03 0.21 -0.06 0.07 21 1 0.25 0.18 0.00 -0.26 -0.27 -0.03 -0.21 0.06 0.07 22 1 0.10 0.30 0.00 -0.08 0.26 0.06 0.20 0.28 -0.04 23 1 -0.10 -0.30 0.00 0.08 -0.26 0.06 -0.20 -0.28 -0.04 24 1 0.31 0.00 0.00 0.38 -0.05 -0.02 -0.11 -0.18 -0.07 25 1 -0.31 0.00 0.00 -0.38 0.05 -0.02 0.11 0.18 -0.07 31 32 33 E1" E1" E2" Frequencies -- 1023.1676 1023.1677 1031.7043 Red. masses -- 1.3024 1.3024 1.1992 Frc consts -- 0.8033 0.8033 0.7521 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 5 6 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 9 6 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.02 10 6 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.05 11 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.05 12 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.06 13 6 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.06 14 6 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 15 6 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.05 16 1 0.27 0.06 -0.08 -0.06 -0.31 0.12 -0.11 0.07 0.00 17 1 -0.27 -0.06 -0.08 0.06 0.31 0.12 0.11 -0.07 0.00 18 1 0.34 0.04 0.14 -0.04 -0.23 -0.05 -0.11 0.35 0.00 19 1 -0.34 -0.04 0.14 0.04 0.23 -0.05 0.11 -0.35 0.00 20 1 0.27 -0.07 0.09 0.06 -0.31 0.12 -0.12 -0.08 0.00 21 1 -0.27 0.07 0.09 -0.06 0.31 0.12 0.12 0.08 0.00 22 1 0.34 -0.04 -0.14 0.03 -0.23 -0.04 -0.10 -0.34 0.00 23 1 -0.34 0.04 -0.14 -0.03 0.23 -0.04 0.10 0.34 0.00 24 1 0.22 0.00 0.00 0.00 -0.35 -0.15 0.44 0.00 0.00 25 1 -0.22 0.00 0.00 0.00 0.35 -0.15 -0.44 0.00 0.00 34 35 36 E2" E1' E1' Frequencies -- 1031.7044 1042.1024 1042.1036 Red. masses -- 1.1992 2.3459 2.3458 Frc consts -- 0.7521 1.5010 1.5010 IR Inten -- 0.0000 5.0424 5.0452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.05 0.00 -0.05 -0.05 0.00 2 6 0.00 0.00 0.00 -0.02 0.06 0.00 0.05 -0.04 0.00 3 6 0.00 0.00 0.00 -0.07 -0.03 0.00 -0.04 0.01 0.00 4 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 -0.08 0.00 5 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.02 0.02 0.00 6 6 0.00 0.00 0.06 0.12 0.07 0.00 -0.03 -0.04 0.00 7 6 0.00 0.00 -0.06 -0.04 -0.10 0.00 0.01 0.10 0.00 8 6 0.00 0.00 -0.06 -0.04 0.08 0.00 -0.02 0.11 0.00 9 6 0.00 0.00 0.05 0.11 -0.06 0.00 0.05 -0.05 0.00 10 6 0.00 0.00 0.04 0.08 -0.02 0.00 -0.12 0.00 0.00 11 6 0.00 0.00 -0.03 -0.04 -0.01 0.00 0.10 0.09 0.00 12 6 0.00 0.00 0.00 0.05 0.13 0.00 0.03 0.03 0.00 13 6 0.00 0.00 0.00 0.05 -0.13 0.00 -0.02 0.01 0.00 14 6 0.00 0.00 -0.03 -0.01 -0.01 0.00 -0.11 0.09 0.00 15 6 0.00 0.00 0.04 0.06 0.02 0.00 0.13 0.00 0.00 16 1 -0.34 0.25 0.00 -0.31 0.17 0.00 0.12 -0.19 0.01 17 1 0.34 -0.25 0.00 -0.31 0.17 0.00 0.12 -0.19 -0.01 18 1 0.09 -0.24 0.00 -0.13 0.13 -0.01 0.08 -0.37 0.00 19 1 -0.09 0.24 0.00 -0.13 0.13 0.01 0.08 -0.37 0.00 20 1 0.34 0.25 0.00 -0.28 -0.13 0.00 -0.18 -0.22 0.01 21 1 -0.34 -0.25 0.00 -0.28 -0.13 0.00 -0.18 -0.22 -0.01 22 1 -0.09 -0.25 0.00 -0.11 -0.05 0.01 -0.11 -0.39 0.00 23 1 0.09 0.25 0.00 -0.11 -0.05 -0.01 -0.11 -0.39 0.00 24 1 0.01 -0.01 0.00 -0.41 0.01 0.00 -0.05 -0.09 -0.01 25 1 -0.01 0.01 0.00 -0.41 0.01 0.00 -0.05 -0.09 0.01 37 38 39 E2" E2" A2' Frequencies -- 1044.4531 1044.4533 1070.5966 Red. masses -- 1.4046 1.4046 1.4331 Frc consts -- 0.9028 0.9028 0.9678 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.02 -0.07 0.05 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.05 -0.07 -0.05 0.00 3 6 0.00 0.00 0.05 0.00 0.00 -0.09 0.03 -0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.10 0.08 0.00 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 -0.07 0.03 0.08 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 -0.01 0.02 0.00 0.00 7 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.01 -0.02 0.00 8 6 0.00 0.00 0.04 0.00 0.00 -0.01 0.01 0.02 0.00 9 6 0.00 0.00 0.04 0.00 0.00 -0.02 0.02 0.00 0.00 10 6 0.00 0.00 -0.02 0.00 0.00 0.03 -0.01 0.01 0.00 11 6 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.02 0.01 0.00 14 6 0.00 0.00 0.03 0.00 0.00 0.03 0.00 -0.02 0.00 15 6 0.00 0.00 0.03 0.00 0.00 0.03 -0.01 -0.01 0.00 16 1 0.23 0.33 -0.16 0.05 0.05 -0.03 0.25 -0.18 0.00 17 1 -0.23 -0.33 -0.16 -0.05 -0.05 -0.03 0.25 -0.18 0.00 18 1 -0.18 -0.05 -0.08 0.34 0.12 0.14 -0.10 0.29 0.00 19 1 0.18 0.05 -0.08 -0.34 -0.12 0.14 -0.10 0.29 0.00 20 1 0.21 -0.30 0.15 -0.11 0.14 -0.07 0.25 0.18 0.00 21 1 -0.21 0.30 0.15 0.11 -0.14 -0.07 0.25 0.18 0.00 22 1 -0.27 0.08 0.11 -0.28 0.10 0.12 -0.10 -0.29 0.00 23 1 0.27 -0.08 0.11 0.28 -0.10 0.12 -0.10 -0.29 0.00 24 1 0.01 -0.06 -0.02 0.00 -0.40 -0.16 -0.31 0.00 0.00 25 1 -0.01 0.06 -0.02 0.00 0.40 -0.16 -0.31 0.00 0.00 40 41 42 E2' E2' E1' Frequencies -- 1084.0565 1084.0568 1094.1623 Red. masses -- 1.3335 1.3335 2.2456 Frc consts -- 0.9233 0.9233 1.5839 IR Inten -- 0.0000 0.0000 41.9924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.08 0.05 0.00 -0.02 0.11 0.00 2 6 0.01 0.04 0.00 0.08 0.05 0.00 0.01 0.11 0.00 3 6 0.04 -0.07 0.00 -0.01 -0.06 0.00 -0.01 0.13 0.00 4 6 -0.10 0.00 0.00 0.01 0.03 0.00 -0.01 0.11 0.00 5 6 0.04 0.07 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 6 6 0.01 0.02 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.00 7 6 0.01 0.01 0.00 0.02 0.02 0.00 -0.04 -0.07 0.00 8 6 0.01 -0.01 0.00 -0.02 0.02 0.00 0.04 -0.07 0.00 9 6 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.00 10 6 0.01 0.00 0.00 0.02 0.01 0.00 0.06 -0.02 0.00 11 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 0.00 12 6 0.00 -0.02 0.00 0.00 -0.02 0.00 0.02 -0.05 0.00 13 6 0.00 0.02 0.00 0.00 -0.02 0.00 -0.02 -0.06 0.00 14 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.07 -0.05 0.00 15 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.05 -0.02 0.00 16 1 -0.11 0.05 0.00 0.34 -0.26 0.00 0.25 -0.09 0.00 17 1 -0.11 0.05 0.00 0.34 -0.26 0.00 0.25 -0.09 0.00 18 1 -0.10 0.36 0.00 -0.10 0.22 0.00 0.15 -0.37 0.00 19 1 -0.10 0.36 0.00 -0.10 0.22 0.00 0.15 -0.37 0.00 20 1 -0.14 -0.07 0.00 -0.33 -0.25 0.00 -0.23 -0.07 0.00 21 1 -0.14 -0.07 0.00 -0.33 -0.25 0.00 -0.23 -0.07 0.00 22 1 -0.09 -0.33 0.00 0.11 0.26 0.00 -0.15 -0.35 0.00 23 1 -0.09 -0.33 0.00 0.11 0.26 0.00 -0.15 -0.35 0.00 24 1 0.44 0.00 0.00 -0.02 0.03 0.00 0.02 0.10 0.00 25 1 0.44 0.00 0.00 -0.02 0.03 0.00 0.02 0.10 0.00 43 44 45 E1' E2' E2' Frequencies -- 1094.1630 1111.0638 1111.0643 Red. masses -- 2.2455 6.5366 6.5367 Frc consts -- 1.5839 4.7543 4.7543 IR Inten -- 41.9950 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.00 -0.15 -0.24 0.00 -0.10 -0.06 0.00 2 6 0.12 0.02 0.00 -0.14 0.11 0.00 -0.13 0.22 0.00 3 6 0.11 0.00 0.00 -0.03 0.05 0.00 0.29 0.10 0.00 4 6 0.13 0.00 0.00 0.04 0.19 0.00 0.03 -0.24 0.00 5 6 0.11 0.01 0.00 0.28 -0.10 0.00 -0.09 -0.02 0.00 6 6 -0.06 -0.06 0.00 0.04 0.19 0.00 0.05 0.10 0.00 7 6 -0.02 0.03 0.00 0.18 0.13 0.00 0.05 0.01 0.00 8 6 -0.02 -0.04 0.00 0.09 -0.04 0.00 0.17 -0.12 0.00 9 6 -0.07 0.06 0.00 0.06 -0.14 0.00 0.03 -0.17 0.00 10 6 -0.07 -0.03 0.00 0.05 0.01 0.00 -0.17 -0.14 0.00 11 6 -0.04 0.01 0.00 -0.03 -0.02 0.00 -0.23 0.01 0.00 12 6 -0.03 -0.07 0.00 0.04 -0.16 0.00 -0.07 0.14 0.00 13 6 -0.03 0.06 0.00 -0.06 -0.10 0.00 0.06 0.19 0.00 14 6 -0.04 -0.02 0.00 -0.23 -0.01 0.00 0.03 0.02 0.00 15 6 -0.07 0.03 0.00 -0.16 0.14 0.00 0.09 -0.04 0.00 16 1 -0.22 0.24 0.00 -0.19 -0.16 -0.03 0.09 -0.17 -0.01 17 1 -0.22 0.24 0.00 -0.19 -0.16 0.03 0.09 -0.17 0.01 18 1 0.06 0.13 0.00 0.05 -0.18 0.00 0.25 0.07 -0.03 19 1 0.06 0.13 0.00 0.05 -0.18 0.00 0.25 0.07 0.03 20 1 -0.24 -0.24 0.00 0.04 0.20 0.02 -0.21 0.11 0.02 21 1 -0.24 -0.24 0.00 0.04 0.20 -0.02 -0.21 0.11 -0.02 22 1 0.04 -0.16 0.00 0.25 -0.03 0.03 -0.01 0.19 -0.01 23 1 0.04 -0.16 0.00 0.25 -0.03 -0.03 -0.01 0.19 0.01 24 1 -0.41 0.00 0.00 -0.14 0.16 -0.02 -0.11 -0.20 0.02 25 1 -0.41 0.00 0.00 -0.14 0.16 0.02 -0.11 -0.20 -0.02 46 47 48 E1' E1' E2' Frequencies -- 1124.3167 1124.3169 1402.4477 Red. masses -- 8.2735 8.2736 4.3317 Frc consts -- 6.1620 6.1620 5.0198 IR Inten -- 39.1790 39.1777 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.18 0.00 -0.12 0.07 0.00 0.03 -0.03 0.00 2 6 0.14 0.04 0.00 0.10 -0.19 0.00 -0.03 -0.03 0.00 3 6 -0.20 0.01 0.00 0.07 0.15 0.00 -0.01 0.02 0.00 4 6 0.09 -0.17 0.00 -0.11 -0.14 0.00 0.00 0.01 0.00 5 6 -0.04 0.15 0.00 0.21 -0.01 0.00 0.02 0.02 0.00 6 6 -0.05 0.27 0.00 0.15 0.01 0.00 -0.13 -0.04 0.00 7 6 0.27 0.06 0.00 0.07 -0.14 0.00 -0.07 0.18 0.00 8 6 -0.12 -0.13 0.00 -0.25 0.08 0.00 0.09 0.19 0.00 9 6 -0.14 0.06 0.00 0.08 0.26 0.00 0.09 -0.06 0.00 10 6 0.17 0.15 0.00 0.04 -0.21 0.00 0.12 -0.19 0.00 11 6 0.19 -0.18 0.00 -0.17 -0.06 0.00 -0.08 0.07 0.00 12 6 -0.23 0.10 0.00 -0.02 0.19 0.00 -0.17 0.01 0.00 13 6 0.06 0.21 0.00 0.22 0.06 0.00 0.19 -0.01 0.00 14 6 0.13 -0.09 0.00 -0.21 -0.17 0.00 0.08 0.03 0.00 15 6 -0.07 -0.18 0.00 -0.16 0.19 0.00 -0.14 -0.18 0.00 16 1 -0.08 -0.08 -0.05 0.18 -0.14 0.00 -0.04 -0.06 0.04 17 1 -0.08 -0.08 0.05 0.18 -0.14 0.00 -0.04 -0.06 -0.04 18 1 -0.05 -0.15 0.05 0.12 -0.16 -0.03 -0.27 -0.09 -0.16 19 1 -0.05 -0.15 -0.05 0.12 -0.16 0.03 -0.27 -0.09 0.16 20 1 -0.16 -0.15 -0.01 0.11 -0.06 -0.05 0.08 -0.11 0.07 21 1 -0.16 -0.15 0.01 0.11 -0.06 0.05 0.08 -0.11 -0.07 22 1 -0.11 -0.19 -0.02 0.07 -0.11 0.05 0.23 -0.07 -0.14 23 1 -0.11 -0.19 0.02 0.07 -0.11 -0.05 0.23 -0.07 0.14 24 1 -0.15 -0.09 0.04 0.18 -0.07 0.03 0.00 0.32 0.18 25 1 -0.15 -0.09 -0.04 0.18 -0.07 -0.03 0.00 0.32 -0.18 49 50 51 E2' E1' E1' Frequencies -- 1402.4478 1506.8997 1506.8997 Red. masses -- 4.3317 1.0964 1.0964 Frc consts -- 5.0198 1.4669 1.4669 IR Inten -- 0.0000 35.1015 35.0991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.02 0.00 0.03 0.04 0.00 2 6 -0.02 0.00 0.00 -0.03 0.04 0.00 0.01 -0.01 0.00 3 6 -0.01 0.04 0.00 -0.01 0.00 0.00 0.05 0.02 0.00 4 6 0.04 0.00 0.00 0.00 0.05 0.00 0.00 0.02 0.00 5 6 0.00 -0.03 0.00 -0.03 0.01 0.00 0.04 -0.01 0.00 6 6 0.18 -0.10 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 6 -0.13 0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.12 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 9 6 0.20 0.09 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 10 6 0.09 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 11 6 -0.03 -0.22 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 12 6 -0.14 -0.11 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 13 6 -0.10 0.11 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 14 6 -0.01 0.23 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 0.07 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 1 -0.19 -0.26 0.18 -0.10 -0.14 0.12 -0.19 -0.26 0.22 17 1 -0.19 -0.26 -0.18 -0.10 -0.14 -0.12 -0.19 -0.26 -0.22 18 1 0.15 0.05 0.09 0.05 0.02 0.03 -0.34 -0.11 -0.25 19 1 0.15 0.05 -0.09 0.05 0.02 -0.03 -0.34 -0.11 0.25 20 1 -0.18 0.24 -0.17 0.21 -0.29 0.25 -0.04 0.05 -0.05 21 1 -0.18 0.24 0.17 0.21 -0.29 -0.25 -0.04 0.05 0.05 22 1 0.21 -0.07 -0.12 0.24 -0.08 -0.18 -0.25 0.08 0.18 23 1 0.21 -0.07 0.12 0.24 -0.08 0.18 -0.25 0.08 -0.18 24 1 0.00 0.03 0.02 0.00 -0.33 -0.23 0.00 -0.16 -0.11 25 1 0.00 0.03 -0.02 0.00 -0.33 0.23 0.00 -0.16 0.11 52 53 54 A1' E2' E2' Frequencies -- 1509.2745 1517.3456 1517.3459 Red. masses -- 1.0961 1.2994 1.2994 Frc consts -- 1.4710 1.7626 1.7626 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.04 -0.05 0.00 0.00 -0.01 0.00 2 6 -0.02 0.03 0.00 -0.04 0.04 0.00 0.01 -0.03 0.00 3 6 -0.04 -0.01 0.00 0.02 0.02 0.00 -0.05 -0.01 0.00 4 6 0.00 -0.04 0.00 0.01 0.01 0.00 0.00 0.06 0.00 5 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.04 -0.01 0.00 6 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.05 -0.01 0.00 7 6 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.05 0.00 8 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.02 0.05 0.00 9 6 0.00 0.00 0.00 0.04 0.02 0.00 0.03 -0.02 0.00 10 6 0.00 0.00 0.00 0.04 -0.01 0.00 0.02 -0.04 0.00 11 6 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.02 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 -0.03 0.00 -0.02 0.02 0.00 13 6 0.00 0.00 0.00 -0.03 0.03 0.00 0.04 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 15 6 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 -0.04 0.00 16 1 -0.15 -0.21 0.18 0.21 0.29 -0.26 0.03 0.03 -0.03 17 1 -0.15 -0.21 -0.18 0.21 0.29 0.26 0.03 0.03 0.03 18 1 0.24 0.08 0.18 -0.14 -0.04 -0.10 0.31 0.10 0.24 19 1 0.24 0.08 -0.18 -0.14 -0.04 0.10 0.31 0.10 -0.24 20 1 0.15 -0.21 0.18 0.18 -0.25 0.22 -0.11 0.14 -0.13 21 1 0.15 -0.21 -0.18 0.18 -0.25 -0.22 -0.11 0.14 0.13 22 1 -0.24 0.08 0.18 -0.25 0.08 0.19 -0.23 0.08 0.17 23 1 -0.24 0.08 -0.18 -0.25 0.08 -0.19 -0.23 0.08 -0.17 24 1 0.00 0.26 0.18 0.00 -0.07 -0.05 0.00 -0.35 -0.25 25 1 0.00 0.26 -0.18 0.00 -0.07 0.05 0.00 -0.35 0.25 55 56 57 A1' E2' E2' Frequencies -- 1639.9471 1736.1391 1736.1392 Red. masses -- 10.7387 11.0632 11.0632 Frc consts -- 17.0162 19.6471 19.6471 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.10 0.00 0.01 -0.03 0.00 0.06 0.08 0.00 2 6 -0.08 0.10 0.00 -0.06 0.05 0.00 0.02 -0.07 0.00 3 6 -0.12 -0.04 0.00 0.10 0.04 0.00 -0.02 0.02 0.00 4 6 0.00 -0.13 0.00 -0.01 -0.09 0.00 0.03 -0.05 0.00 5 6 0.12 -0.04 0.00 -0.03 0.04 0.00 -0.09 0.02 0.00 6 6 -0.28 0.00 0.00 -0.24 -0.03 0.00 -0.33 0.09 0.00 7 6 0.09 -0.27 0.00 -0.10 0.32 0.00 0.16 -0.19 0.00 8 6 -0.09 -0.27 0.00 -0.08 0.02 0.00 0.18 0.37 0.00 9 6 0.28 0.00 0.00 0.41 0.06 0.00 0.01 -0.08 0.00 10 6 0.23 -0.17 0.00 -0.14 0.22 0.00 0.27 -0.19 0.00 11 6 0.09 0.27 0.00 -0.01 -0.34 0.00 -0.11 -0.23 0.00 12 6 0.23 0.17 0.00 0.36 0.17 0.00 -0.06 -0.12 0.00 13 6 -0.23 0.17 0.00 -0.15 -0.01 0.00 -0.33 0.21 0.00 14 6 -0.09 0.27 0.00 0.10 -0.38 0.00 -0.05 -0.15 0.00 15 6 -0.23 -0.17 0.00 -0.15 -0.03 0.00 0.27 0.29 0.00 16 1 0.06 0.09 0.01 0.02 0.00 -0.02 -0.03 -0.05 0.11 17 1 0.06 0.09 -0.01 0.02 0.00 0.02 -0.03 -0.05 -0.11 18 1 -0.10 -0.03 0.01 -0.06 -0.02 -0.11 0.00 0.02 0.02 19 1 -0.10 -0.03 -0.01 -0.06 -0.02 0.11 0.00 0.02 -0.02 20 1 -0.06 0.09 0.01 0.01 -0.04 0.08 -0.04 0.02 -0.08 21 1 -0.06 0.09 -0.01 0.01 -0.04 -0.08 -0.04 0.02 0.08 22 1 0.10 -0.03 0.01 0.03 0.01 -0.05 0.05 -0.03 -0.10 23 1 0.10 -0.03 -0.01 0.03 0.01 0.05 0.05 -0.03 0.10 24 1 0.00 -0.11 0.01 -0.01 0.05 0.10 0.02 0.03 0.05 25 1 0.00 -0.11 -0.01 -0.01 0.05 -0.10 0.02 0.03 -0.05 58 59 60 E1' E1' E2' Frequencies -- 1867.0701 1867.0701 3071.4500 Red. masses -- 11.7213 11.7212 1.0501 Frc consts -- 24.0738 24.0738 5.8365 IR Inten -- 4.0709 4.0700 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.00 0.02 0.04 0.00 0.02 0.03 0.00 2 6 0.05 -0.06 0.00 0.04 -0.07 0.00 0.02 -0.03 0.00 3 6 -0.05 -0.01 0.00 0.09 0.03 0.00 -0.03 -0.01 0.00 4 6 0.00 -0.11 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 5 6 0.02 0.00 0.00 0.11 -0.03 0.00 -0.02 0.01 0.00 6 6 0.43 -0.07 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 7 6 -0.16 0.26 0.00 0.12 -0.29 0.00 0.00 0.00 0.00 8 6 0.11 0.14 0.00 0.17 0.36 0.00 0.00 0.00 0.00 9 6 -0.39 -0.05 0.00 -0.19 -0.06 0.00 0.00 0.00 0.00 10 6 0.24 -0.22 0.00 -0.19 0.22 0.00 0.00 0.00 0.00 11 6 -0.02 0.07 0.00 -0.07 -0.42 0.00 0.00 0.00 0.00 12 6 0.34 0.15 0.00 0.18 0.12 0.00 0.00 0.00 0.00 13 6 -0.38 0.19 0.00 0.05 -0.06 0.00 0.00 0.00 0.00 14 6 0.04 -0.09 0.00 -0.06 0.42 0.00 0.00 0.00 0.00 15 6 -0.16 -0.12 0.00 -0.26 -0.28 0.00 0.00 0.00 0.00 16 1 -0.02 -0.02 -0.06 0.00 0.02 0.03 -0.12 -0.17 -0.34 17 1 -0.02 -0.02 0.06 0.00 0.02 -0.03 -0.12 -0.17 0.34 18 1 -0.02 0.01 0.03 0.02 0.02 -0.06 0.15 0.05 -0.26 19 1 -0.02 0.01 -0.03 0.02 0.02 0.06 0.15 0.05 0.26 20 1 0.02 -0.01 -0.04 0.00 -0.02 -0.05 -0.13 0.18 0.38 21 1 0.02 -0.01 0.04 0.00 -0.02 0.05 -0.13 0.18 -0.38 22 1 0.01 0.01 0.01 0.03 -0.01 0.06 0.10 -0.03 0.18 23 1 0.01 0.01 -0.01 0.03 -0.01 -0.06 0.10 -0.03 -0.18 24 1 0.00 -0.03 0.06 -0.02 -0.01 0.01 0.00 -0.03 0.05 25 1 0.00 -0.03 -0.06 -0.02 -0.01 -0.01 0.00 -0.03 -0.05 61 62 63 E2' E1' E1' Frequencies -- 3071.4500 3071.8567 3071.8567 Red. masses -- 1.0501 1.0499 1.0499 Frc consts -- 5.8365 5.8372 5.8372 IR Inten -- 0.0000 165.3837 165.3780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.02 0.03 0.00 2 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.02 0.03 0.00 3 6 -0.03 -0.01 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 4 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.03 -0.01 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.08 0.17 0.08 0.11 0.23 -0.11 -0.15 -0.30 17 1 0.06 0.08 -0.17 0.08 0.11 -0.23 -0.11 -0.15 0.30 18 1 0.16 0.05 -0.27 0.21 0.07 -0.36 -0.06 -0.02 0.11 19 1 0.16 0.05 0.27 0.21 0.07 0.36 -0.06 -0.02 -0.11 20 1 -0.02 0.03 0.07 0.08 -0.11 -0.22 0.11 -0.15 -0.31 21 1 -0.02 0.03 -0.07 0.08 -0.11 0.22 0.11 -0.15 0.31 22 1 -0.19 0.06 -0.34 0.21 -0.07 0.36 0.07 -0.02 0.12 23 1 -0.19 0.06 0.34 0.21 -0.07 -0.36 0.07 -0.02 -0.12 24 1 0.00 -0.23 0.38 0.00 0.00 -0.01 0.00 -0.23 0.38 25 1 0.00 -0.23 -0.38 0.00 0.00 0.01 0.00 -0.23 -0.38 64 65 66 A1' E2" E2" Frequencies -- 3073.1993 3136.9739 3136.9740 Red. masses -- 1.0497 1.1160 1.1160 Frc consts -- 5.8411 6.4705 6.4705 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.00 0.00 -0.06 0.00 0.00 0.01 2 6 0.02 -0.02 0.00 0.00 0.00 0.05 0.00 0.00 0.03 3 6 0.03 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 4 6 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 5 6 -0.03 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.13 0.27 0.14 0.20 0.37 -0.01 -0.02 -0.03 17 1 0.10 0.13 -0.27 -0.14 -0.20 0.37 0.01 0.02 -0.03 18 1 -0.16 -0.05 0.27 -0.09 -0.03 0.15 -0.21 -0.07 0.34 19 1 -0.16 -0.05 -0.27 0.09 0.03 0.15 0.21 0.07 0.34 20 1 -0.10 0.13 0.27 0.12 -0.17 -0.32 0.07 -0.10 -0.19 21 1 -0.10 0.13 -0.27 -0.12 0.17 -0.32 -0.07 0.10 -0.19 22 1 0.16 -0.05 0.27 -0.18 0.06 -0.28 0.15 -0.05 0.25 23 1 0.16 -0.05 -0.27 0.18 -0.06 -0.28 -0.15 0.05 0.25 24 1 0.00 -0.16 0.27 0.00 -0.05 0.08 0.00 0.24 -0.36 25 1 0.00 -0.16 -0.27 0.00 0.05 0.08 0.00 -0.24 -0.36 67 68 69 E1" E1" A2" Frequencies -- 3137.4368 3137.4369 3137.8841 Red. masses -- 1.1153 1.1153 1.1144 Frc consts -- 6.4684 6.4684 6.4648 IR Inten -- 0.0000 0.0000 106.0519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.04 2 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 3 6 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.04 4 6 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.04 5 6 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.13 0.25 0.11 0.15 0.27 -0.10 -0.14 -0.26 17 1 -0.10 -0.13 0.25 -0.11 -0.15 0.27 0.10 0.14 -0.26 18 1 0.23 0.07 -0.36 0.05 0.02 -0.08 0.17 0.05 -0.26 19 1 -0.23 -0.07 -0.36 -0.05 -0.02 -0.08 -0.17 -0.05 -0.26 20 1 0.07 -0.10 -0.18 -0.13 0.17 0.32 0.10 -0.14 -0.26 21 1 -0.07 0.10 -0.18 0.13 -0.17 0.32 -0.10 0.14 -0.26 22 1 0.21 -0.07 0.34 -0.10 0.03 -0.15 -0.17 0.05 -0.26 23 1 -0.21 0.07 0.34 0.10 -0.03 -0.15 0.17 -0.05 -0.26 24 1 0.00 0.03 -0.04 0.00 0.24 -0.37 0.00 0.17 -0.26 25 1 0.00 -0.03 -0.04 0.00 -0.24 -0.37 0.00 -0.17 -0.26 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 190.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2629.480292629.480295198.99804 X 0.96497 -0.26237 0.00000 Y 0.26237 0.96497 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 10. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03294 0.03294 0.01666 Rotational constants (GHZ): 0.68635 0.68635 0.34713 Zero-point vibrational energy 501695.7 (Joules/Mol) 119.90814 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 123.45 123.45 165.11 256.46 256.46 (Kelvin) 366.44 366.44 415.12 415.12 503.72 503.72 531.40 531.40 574.17 574.17 737.61 737.61 778.52 857.72 857.72 869.19 897.99 1069.74 1069.74 1417.96 1427.57 1434.45 1445.08 1454.15 1454.15 1472.11 1472.11 1484.39 1484.39 1499.35 1499.35 1502.73 1502.73 1540.35 1559.71 1559.71 1574.25 1574.25 1598.57 1598.57 1617.64 1617.64 2017.81 2017.81 2168.09 2168.09 2171.51 2183.12 2183.12 2359.52 2497.91 2497.91 2686.29 2686.29 4419.13 4419.13 4419.71 4419.71 4421.64 4513.40 4513.40 4514.07 4514.07 4514.71 Zero-point correction= 0.191086 (Hartree/Particle) Thermal correction to Energy= 0.203391 Thermal correction to Enthalpy= 0.204335 Thermal correction to Gibbs Free Energy= 0.155315 Sum of electronic and zero-point Energies= -577.060051 Sum of electronic and thermal Energies= -577.047746 Sum of electronic and thermal Enthalpies= -577.046802 Sum of electronic and thermal Free Energies= -577.095822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.630 49.033 103.172 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.633 Rotational 0.889 2.981 27.377 Vibrational 125.852 43.072 34.162 Vibration 1 0.601 1.959 3.754 Vibration 2 0.601 1.959 3.754 Vibration 3 0.608 1.937 3.187 Vibration 4 0.629 1.869 2.347 Vibration 5 0.629 1.869 2.347 Vibration 6 0.665 1.755 1.698 Vibration 7 0.665 1.755 1.698 Vibration 8 0.685 1.695 1.483 Vibration 9 0.685 1.695 1.483 Vibration 10 0.727 1.575 1.166 Vibration 11 0.727 1.575 1.166 Vibration 12 0.742 1.535 1.083 Vibration 13 0.742 1.535 1.083 Vibration 14 0.765 1.472 0.966 Vibration 15 0.765 1.472 0.966 Vibration 16 0.868 1.222 0.627 Vibration 17 0.868 1.222 0.627 Vibration 18 0.896 1.159 0.563 Vibration 19 0.954 1.040 0.456 Vibration 20 0.954 1.040 0.456 Vibration 21 0.963 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.363395D-71 -71.439621 -164.495808 Total V=0 0.284154D+17 16.453554 37.885709 Vib (Bot) 0.164380D-84 -84.784151 -195.222723 Vib (Bot) 1 0.239807D+01 0.379862 0.874665 Vib (Bot) 2 0.239805D+01 0.379857 0.874654 Vib (Bot) 3 0.178284D+01 0.251113 0.578209 Vib (Bot) 4 0.112750D+01 0.052117 0.120003 Vib (Bot) 5 0.112749D+01 0.052113 0.119995 Vib (Bot) 6 0.764597D+00 -0.116567 -0.268406 Vib (Bot) 7 0.764596D+00 -0.116568 -0.268408 Vib (Bot) 8 0.663340D+00 -0.178264 -0.410468 Vib (Bot) 9 0.663339D+00 -0.178265 -0.410470 Vib (Bot) 10 0.526954D+00 -0.278228 -0.640643 Vib (Bot) 11 0.526951D+00 -0.278230 -0.640648 Vib (Bot) 12 0.493153D+00 -0.307019 -0.706936 Vib (Bot) 13 0.493152D+00 -0.307019 -0.706938 Vib (Bot) 14 0.446935D+00 -0.349755 -0.805341 Vib (Bot) 15 0.446935D+00 -0.349756 -0.805342 Vib (Bot) 16 0.316967D+00 -0.498987 -1.148959 Vib (Bot) 17 0.316966D+00 -0.498987 -1.148960 Vib (Bot) 18 0.292498D+00 -0.533877 -1.229296 Vib (Bot) 19 0.251469D+00 -0.599516 -1.380436 Vib (Bot) 20 0.251469D+00 -0.599516 -1.380438 Vib (Bot) 21 0.246124D+00 -0.608847 -1.401921 Vib (V=0) 0.128536D+04 3.109024 7.158793 Vib (V=0) 1 0.294964D+01 0.469769 1.081684 Vib (V=0) 2 0.294962D+01 0.469766 1.081675 Vib (V=0) 3 0.235163D+01 0.371369 0.855108 Vib (V=0) 4 0.173339D+01 0.238897 0.550080 Vib (V=0) 5 0.173338D+01 0.238895 0.550075 Vib (V=0) 6 0.141357D+01 0.150317 0.346118 Vib (V=0) 7 0.141357D+01 0.150317 0.346117 Vib (V=0) 8 0.133067D+01 0.124072 0.285686 Vib (V=0) 9 0.133067D+01 0.124071 0.285685 Vib (V=0) 10 0.122642D+01 0.088638 0.204096 Vib (V=0) 11 0.122641D+01 0.088637 0.204095 Vib (V=0) 12 0.120228D+01 0.080006 0.184221 Vib (V=0) 13 0.120228D+01 0.080006 0.184221 Vib (V=0) 14 0.117063D+01 0.068421 0.157546 Vib (V=0) 15 0.117063D+01 0.068421 0.157546 Vib (V=0) 16 0.109200D+01 0.038224 0.088014 Vib (V=0) 17 0.109200D+01 0.038224 0.088014 Vib (V=0) 18 0.107927D+01 0.033131 0.076286 Vib (V=0) 19 0.105968D+01 0.025173 0.057963 Vib (V=0) 20 0.105968D+01 0.025173 0.057963 Vib (V=0) 21 0.105729D+01 0.024196 0.055713 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103004D+09 8.012854 18.450278 Rotational 0.214623D+06 5.331676 12.276638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000730 0.000000000 0.000000000 2 6 0.000000226 0.000000694 0.000000000 3 6 -0.000000590 0.000000429 0.000000000 4 6 -0.000000590 -0.000000429 0.000000000 5 6 0.000000226 -0.000000694 0.000000000 6 6 0.000001381 -0.000006596 0.000000000 7 6 0.000001381 0.000006596 0.000000000 8 6 0.000006700 -0.000000725 0.000000000 9 6 -0.000005846 0.000003352 0.000000000 10 6 0.000002760 0.000006148 0.000000000 11 6 -0.000004994 -0.000004524 0.000000000 12 6 -0.000004994 0.000004524 0.000000000 13 6 0.000002760 -0.000006148 0.000000000 14 6 -0.000005846 -0.000003352 0.000000000 15 6 0.000006700 0.000000725 0.000000000 16 1 0.000000260 0.000000000 -0.000000150 17 1 0.000000260 0.000000000 0.000000150 18 1 -0.000000210 0.000000153 -0.000000150 19 1 -0.000000210 0.000000153 0.000000150 20 1 0.000000080 0.000000247 -0.000000150 21 1 0.000000080 0.000000247 0.000000150 22 1 0.000000080 -0.000000247 -0.000000150 23 1 0.000000080 -0.000000247 0.000000150 24 1 -0.000000210 -0.000000153 -0.000000150 25 1 -0.000000210 -0.000000153 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000002470 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X X 1 0.000000( 1) 1 C 1 0.000001( 2) 2 0.000000( 27) 2 C 1 0.000001( 3) 2 0.000000( 28) 3 0.000000( 52) 0 3 C 1 0.000001( 4) 2 0.000000( 29) 3 0.000000( 53) 0 4 C 1 0.000001( 5) 2 0.000000( 30) 3 0.000000( 54) 0 5 C 1 0.000001( 6) 2 0.000000( 31) 3 0.000000( 55) 0 6 C 1 -0.000001( 7) 2 0.000000( 32) 3 0.000028( 56) 0 7 C 1 -0.000001( 8) 2 0.000000( 33) 3 -0.000028( 57) 0 8 C 1 -0.000001( 9) 2 0.000000( 34) 4 0.000028( 58) 0 9 C 1 -0.000001( 10) 2 0.000000( 35) 4 -0.000028( 59) 0 10 C 1 -0.000001( 11) 2 0.000000( 36) 5 0.000028( 60) 0 11 C 1 -0.000001( 12) 2 0.000000( 37) 5 -0.000028( 61) 0 12 C 1 -0.000001( 13) 2 0.000000( 38) 6 0.000028( 62) 0 13 C 1 -0.000001( 14) 2 0.000000( 39) 6 -0.000028( 63) 0 14 C 1 -0.000001( 15) 2 0.000000( 40) 7 0.000028( 64) 0 15 C 1 -0.000001( 16) 2 0.000000( 41) 7 -0.000028( 65) 0 16 H 3 0.000000( 17) 1 0.000001( 42) 2 0.000000( 66) 0 17 H 3 0.000000( 18) 1 0.000001( 43) 2 0.000000( 67) 0 18 H 5 0.000000( 19) 1 0.000001( 44) 2 0.000000( 68) 0 19 H 5 0.000000( 20) 1 0.000001( 45) 2 0.000000( 69) 0 20 H 4 0.000000( 21) 1 0.000001( 46) 2 0.000000( 70) 0 21 H 4 0.000000( 22) 1 0.000001( 47) 2 0.000000( 71) 0 22 H 7 0.000000( 23) 1 0.000001( 48) 2 0.000000( 72) 0 23 H 7 0.000000( 24) 1 0.000001( 49) 2 0.000000( 73) 0 24 H 6 0.000000( 25) 1 0.000001( 50) 2 0.000000( 74) 0 25 H 6 0.000000( 26) 1 0.000001( 51) 2 0.000000( 75) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000027916 RMS 0.000010205 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. The second derivative matrix: B1 B6 B16 A1 D B1 2.14627 B6 -1.75836 3.60916 B16 0.16733 -0.17694 3.45486 A1 0.55873 -0.58152 -0.26633 3.49224 D 7.35200 -7.94974 0.66420 1.46520 187.37773 Eigenvalues --- 0.94375 2.86009 3.64049 4.60381 188.03213 Angle between quadratic step and forces= 73.98 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 6.49100 0.00001 0.00000 0.00001 0.00001 6.49101 B6 4.16780 -0.00001 0.00000 0.00000 0.00000 4.16780 B16 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A1 2.15396 0.00001 0.00000 0.00000 0.00000 2.15396 D 0.31635 -0.00028 0.00000 0.00000 0.00000 0.31635 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.972585D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 3.4349 -DE/DX = 0.0 ! ! B6 2.2055 -DE/DX = 0.0 ! ! B16 1.0934 -DE/DX = 0.0 ! ! A1 123.4125 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 28 minutes 6.9 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Aug 26 10:26:39 2005.