Entering Link 1 = C:\G03W\l1.exe PID= 4076. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 24-Mar-2011 ****************************************** ---------------------------------- # freq rhf/3-21g geom=connectivity ---------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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; --------------------- Freq calc for boat ts --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.2064 1.07 0.1783 C 0. 1.3898 -0.4137 C -1.2064 1.07 0.1783 C -1.2064 -1.07 0.1783 C 0. -1.3898 -0.4137 C 1.2064 -1.07 0.1783 H 2.1237 1.276 -0.3408 H 0. 1.5669 -1.4754 H 0. -1.5669 -1.4754 H 1.2807 -1.096 1.2501 H 2.1237 -1.276 -0.3408 H 1.2807 1.096 1.2501 H -2.1237 1.276 -0.3408 H -1.2807 1.096 1.2501 H -1.2807 -1.096 1.2501 H -2.1237 -1.276 -0.3408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 1.206400 1.070000 0.178300 2 6 0 0.000000 1.389800 -0.413700 3 6 0 -1.206400 1.070000 0.178300 4 6 0 -1.206400 -1.070000 0.178300 5 6 0 0.000000 -1.389800 -0.413700 6 6 0 1.206400 -1.070000 0.178300 7 1 0 2.123700 1.276000 -0.340800 8 1 0 0.000000 1.566900 -1.475400 9 1 0 0.000000 -1.566900 -1.475400 10 1 0 1.280700 -1.096000 1.250100 11 1 0 2.123700 -1.276000 -0.340800 12 1 0 1.280700 1.096000 1.250100 13 1 0 -2.123700 1.276000 -0.340800 14 1 0 -1.280700 1.096000 1.250100 15 1 0 -1.280700 -1.096000 1.250100 16 1 0 -2.123700 -1.276000 -0.340800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381353 0.000000 3 C 2.412800 1.381353 0.000000 4 C 3.225090 2.802941 2.140000 0.000000 5 C 2.802941 2.779600 2.802941 1.381353 0.000000 6 C 2.140000 2.802941 3.225090 2.412800 1.381353 7 H 1.073937 2.127996 3.376606 4.106428 3.409092 8 H 2.106427 1.076369 2.106427 3.338168 3.141541 9 H 3.338168 3.141541 3.338168 2.106427 1.076369 10 H 2.417815 3.253863 3.467849 2.708339 2.120081 11 H 2.571890 3.409092 4.106428 3.376606 2.127996 12 H 1.074687 2.120081 2.708339 3.467849 3.253863 13 H 3.376606 2.127996 1.073937 2.571890 3.409092 14 H 2.708339 2.120081 1.074687 2.417815 3.253863 15 H 3.467849 3.253863 2.417815 1.074687 2.120081 16 H 4.106428 3.409092 2.571890 1.073937 2.127996 6 7 8 9 10 6 C 0.000000 7 H 2.571890 0.000000 8 H 3.338168 2.425292 0.000000 9 H 2.106427 3.725520 3.133800 0.000000 10 H 1.074687 2.977918 4.019898 3.047998 0.000000 11 H 1.073937 2.552000 3.725520 2.425292 1.809423 12 H 2.417815 1.809423 3.047998 4.019898 2.192000 13 H 4.106428 4.247400 2.425292 3.725520 4.443792 14 H 3.467849 3.762087 3.047998 4.019898 3.371296 15 H 2.708339 4.443792 4.019898 3.047998 2.561400 16 H 3.376606 4.955110 3.725520 2.425292 3.762087 11 12 13 14 15 11 H 0.000000 12 H 2.977918 0.000000 13 H 4.955110 3.762087 0.000000 14 H 4.443792 2.561400 1.809423 0.000000 15 H 3.762087 3.371296 2.977918 2.192000 0.000000 16 H 4.247400 4.443792 2.552000 2.977918 1.809423 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.206400 1.070000 0.178274 2 6 0 0.000000 1.389800 -0.413726 3 6 0 -1.206400 1.070000 0.178274 4 6 0 -1.206400 -1.070000 0.178274 5 6 0 0.000000 -1.389800 -0.413726 6 6 0 1.206400 -1.070000 0.178274 7 1 0 2.123700 1.276000 -0.340826 8 1 0 0.000000 1.566900 -1.475426 9 1 0 0.000000 -1.566900 -1.475426 10 1 0 1.280700 -1.096000 1.250074 11 1 0 2.123700 -1.276000 -0.340826 12 1 0 1.280700 1.096000 1.250074 13 1 0 -2.123700 1.276000 -0.340826 14 1 0 -1.280700 1.096000 1.250074 15 1 0 -1.280700 -1.096000 1.250074 16 1 0 -2.123700 -1.276000 -0.340826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351246 3.7588380 2.3802694 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8331459559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602801581 A.U. after 11 cycles Convg = 0.2234D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652374. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652566. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 17 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.57D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16957 -11.16901 -11.16868 -11.16840 -11.15176 Alpha occ. eigenvalues -- -11.15085 -1.09241 -1.03913 -0.94465 -0.87851 Alpha occ. eigenvalues -- -0.77574 -0.72493 -0.66478 -0.62743 -0.61196 Alpha occ. eigenvalues -- -0.56335 -0.54072 -0.52283 -0.50450 -0.48521 Alpha occ. eigenvalues -- -0.47653 -0.31346 -0.29218 Alpha virt. eigenvalues -- 0.14566 0.17065 0.26433 0.28731 0.30567 Alpha virt. eigenvalues -- 0.31834 0.34068 0.35694 0.37640 0.38682 Alpha virt. eigenvalues -- 0.38919 0.42531 0.43030 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59318 0.63311 0.84118 0.87184 0.96818 Alpha virt. eigenvalues -- 0.96900 0.98624 1.00497 1.01005 1.07045 Alpha virt. eigenvalues -- 1.08309 1.09474 1.12967 1.16186 1.18649 Alpha virt. eigenvalues -- 1.25695 1.25774 1.31750 1.32575 1.32646 Alpha virt. eigenvalues -- 1.36824 1.37281 1.37376 1.40825 1.41322 Alpha virt. eigenvalues -- 1.43827 1.46687 1.47369 1.61212 1.78631 Alpha virt. eigenvalues -- 1.84909 1.86656 1.97403 2.11065 2.63507 Alpha virt. eigenvalues -- 2.69592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342248 0.439106 -0.105760 -0.020027 -0.032985 0.081165 2 C 0.439106 5.282212 0.439106 -0.032985 -0.086010 -0.032985 3 C -0.105760 0.439106 5.342248 0.081165 -0.032985 -0.020027 4 C -0.020027 -0.032985 0.081165 5.342248 0.439106 -0.105760 5 C -0.032985 -0.086010 -0.032985 0.439106 5.282212 0.439106 6 C 0.081165 -0.032985 -0.020027 -0.105760 0.439106 5.342248 7 H 0.392485 -0.044263 0.003247 0.000121 0.000418 -0.009506 8 H -0.043496 0.407758 -0.043496 0.000475 -0.000293 0.000475 9 H 0.000475 -0.000293 0.000475 -0.043496 0.407758 -0.043496 10 H -0.016295 -0.000074 0.000333 0.000915 -0.054357 0.395189 11 H -0.009506 0.000418 0.000121 0.003247 -0.044263 0.392485 12 H 0.395189 -0.054357 0.000915 0.000333 -0.000074 -0.016295 13 H 0.003247 -0.044263 0.392485 -0.009506 0.000418 0.000121 14 H 0.000915 -0.054357 0.395189 -0.016295 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016295 0.395189 -0.054357 0.000915 16 H 0.000121 0.000418 -0.009506 0.392485 -0.044263 0.003247 7 8 9 10 11 12 1 C 0.392485 -0.043496 0.000475 -0.016295 -0.009506 0.395189 2 C -0.044263 0.407758 -0.000293 -0.000074 0.000418 -0.054357 3 C 0.003247 -0.043496 0.000475 0.000333 0.000121 0.000915 4 C 0.000121 0.000475 -0.043496 0.000915 0.003247 0.000333 5 C 0.000418 -0.000293 0.407758 -0.054357 -0.044263 -0.000074 6 C -0.009506 0.000475 -0.043496 0.395189 0.392485 -0.016295 7 H 0.468241 -0.002369 -0.000007 0.000226 -0.000080 -0.023415 8 H -0.002369 0.469832 0.000041 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000041 0.469832 0.002376 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002376 0.477503 -0.023415 -0.001579 11 H -0.000080 -0.000007 -0.002369 -0.023415 0.468241 0.000226 12 H -0.023415 0.002376 -0.000006 -0.001579 0.000226 0.477503 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000070 -0.000004 0.001750 15 H -0.000004 -0.000006 0.002376 0.001750 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000915 0.000333 0.000121 2 C -0.044263 -0.054357 -0.000074 0.000418 3 C 0.392485 0.395189 -0.016295 -0.009506 4 C -0.009506 -0.016295 0.395189 0.392485 5 C 0.000418 -0.000074 -0.054357 -0.044263 6 C 0.000121 0.000333 0.000915 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002376 -0.002369 10 H -0.000004 -0.000070 0.001750 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001750 -0.000070 -0.000004 13 H 0.468241 -0.023415 0.000226 -0.000080 14 H -0.023415 0.477503 -0.001579 0.000226 15 H 0.000226 -0.001579 0.477503 -0.023415 16 H -0.000080 0.000226 -0.023415 0.468241 Mulliken atomic charges: 1 1 C -0.427215 2 C -0.219358 3 C -0.427215 4 C -0.427215 5 C -0.219358 6 C -0.427215 7 H 0.214996 8 H 0.208718 9 H 0.208718 10 H 0.217538 11 H 0.214996 12 H 0.217538 13 H 0.214996 14 H 0.217538 15 H 0.217538 16 H 0.214996 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005320 2 C -0.010639 3 C 0.005320 4 C 0.005320 5 C -0.010639 6 C 0.005320 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064415 2 C -0.168929 3 C 0.064415 4 C 0.064415 5 C -0.168930 6 C 0.064415 7 H 0.004984 8 H 0.022828 9 H 0.022828 10 H 0.003652 11 H 0.004984 12 H 0.003652 13 H 0.004984 14 H 0.003652 15 H 0.003652 16 H 0.004984 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073051 2 C -0.146102 3 C 0.073051 4 C 0.073051 5 C -0.146102 6 C 0.073051 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1570 Tot= 0.1570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7179 YY= -44.8288 ZZ= -36.1428 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1786 YY= -5.9323 ZZ= 2.7537 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4147 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4397 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2517 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7826 YYYY= -435.1953 ZZZZ= -89.1531 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4876 XXZZ= -68.2304 YYZZ= -76.0061 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288331459559D+02 E-N=-9.960108661006D+02 KE= 2.312121444051D+02 Symmetry A1 KE= 7.439017312714D+01 Symmetry A2 KE= 3.974651632257D+01 Symmetry B1 KE= 4.104562187269D+01 Symmetry B2 KE= 7.602983308268D+01 Exact polarizability: 74.229 0.000 63.748 0.000 0.000 50.355 Approx polarizability: 74.154 0.000 59.561 0.000 0.000 47.617 Full mass-weighted force constant matrix: Low frequencies --- -839.2122 -5.8715 -0.0009 0.0004 0.0011 10.8455 Low frequencies --- 11.5659 156.1232 382.2233 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1547890 6.2432554 0.3271110 Diagonal vibrational hyperpolarizability: -0.0000039 0.0000943 -0.5222974 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 B1 A2 A1 Frequencies -- -839.2122 156.1232 382.2233 Red. masses -- 8.4791 2.2278 5.4044 Frc consts -- 3.5184 0.0320 0.4652 IR Inten -- 1.6102 0.0000 0.0613 Raman Activ -- 26.9701 0.1945 42.1594 Depolar (P) -- 0.7500 0.7500 0.1866 Depolar (U) -- 0.8571 0.8571 0.3145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.29 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.29 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2042 441.9415 459.5243 Red. masses -- 4.5462 2.1430 2.1569 Frc consts -- 0.4183 0.2466 0.2684 IR Inten -- 0.0000 12.1869 0.0034 Raman Activ -- 21.0851 18.1764 1.8312 Depolar (P) -- 0.7500 0.7500 0.1177 Depolar (U) -- 0.8571 0.8571 0.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.04 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.04 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.04 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.04 0.07 -0.05 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.13 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.48 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.48 0.17 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.13 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.13 14 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.13 7 8 9 B2 A1 A1 Frequencies -- 460.6695 494.7975 859.1027 Red. masses -- 1.7203 1.8165 1.4347 Frc consts -- 0.2151 0.2620 0.6239 IR Inten -- 2.7936 0.0401 0.1246 Raman Activ -- 0.6283 8.1427 5.1321 Depolar (P) -- 0.7500 0.2003 0.7299 Depolar (U) -- 0.8571 0.3338 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.09 0.05 -0.02 -0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.01 -0.03 -0.09 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.01 0.03 -0.09 -0.05 -0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.01 0.03 0.09 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.00 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 866.2860 872.3371 886.9369 Red. masses -- 1.2579 1.4565 1.0897 Frc consts -- 0.5562 0.6530 0.5050 IR Inten -- 16.5777 71.9856 6.6763 Raman Activ -- 1.1936 6.2599 0.5705 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.04 2 6 0.07 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.04 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.04 5 6 0.07 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.04 7 1 0.06 -0.30 0.04 0.01 -0.38 -0.04 -0.07 -0.36 -0.20 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 10 1 -0.11 0.36 -0.03 -0.02 0.12 -0.02 0.18 -0.20 0.02 11 1 0.06 0.30 0.04 -0.01 -0.38 0.04 -0.07 0.36 -0.20 12 1 -0.11 -0.36 -0.03 0.02 0.12 0.02 0.18 0.20 0.02 13 1 0.06 0.30 -0.04 -0.01 -0.38 -0.04 -0.07 0.36 0.20 14 1 -0.11 0.36 0.03 -0.02 0.12 0.02 0.18 -0.20 -0.02 15 1 -0.11 -0.36 0.03 0.02 0.12 -0.02 0.18 0.20 -0.02 16 1 0.06 -0.30 -0.04 0.01 -0.38 0.04 -0.07 -0.36 0.20 13 14 15 A2 A2 A1 Frequencies -- 982.1895 1086.2129 1106.1679 Red. masses -- 1.2287 1.0425 1.8240 Frc consts -- 0.6984 0.7247 1.3149 IR Inten -- 0.0000 0.0000 2.6484 Raman Activ -- 0.7893 3.8683 7.0977 Depolar (P) -- 0.7500 0.7500 0.0485 Depolar (U) -- 0.8571 0.8571 0.0925 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.16 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 11 1 -0.11 0.27 -0.19 0.16 0.25 0.14 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.16 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.16 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1120.3459 1131.6127 1161.0858 Red. masses -- 1.0766 1.9142 1.2653 Frc consts -- 0.7961 1.4442 1.0050 IR Inten -- 0.2046 26.2265 0.1519 Raman Activ -- 0.0001 0.1115 19.5771 Depolar (P) -- 0.7500 0.7500 0.3176 Depolar (U) -- 0.8571 0.8571 0.4821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.14 0.01 -0.01 -0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 0.02 3 6 -0.02 0.01 -0.03 -0.14 0.01 -0.01 0.06 -0.03 0.00 4 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.02 6 6 -0.02 0.01 0.03 -0.14 0.01 0.01 -0.06 0.03 0.00 7 1 -0.17 0.19 -0.15 0.32 -0.05 0.27 -0.20 0.36 -0.10 8 1 0.27 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.14 0.00 9 1 0.27 0.00 0.00 0.00 -0.18 0.07 0.00 0.14 0.00 10 1 0.25 0.25 0.01 0.08 -0.17 -0.01 0.03 -0.24 -0.01 11 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.36 -0.10 12 1 0.25 -0.25 0.01 -0.08 -0.17 0.01 0.03 0.24 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.6605 1189.0741 1198.8229 Red. masses -- 1.2216 1.2152 1.2359 Frc consts -- 0.9729 1.0123 1.0465 IR Inten -- 31.3547 0.0001 0.0000 Raman Activ -- 2.9648 5.2465 6.8713 Depolar (P) -- 0.7500 0.1500 0.7500 Depolar (U) -- 0.8571 0.2609 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.05 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.43 0.02 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.43 0.02 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 0.02 0.37 0.00 11 1 -0.07 -0.35 0.02 0.05 0.03 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.37 0.00 13 1 -0.07 -0.35 -0.02 -0.05 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.37 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.37 0.00 16 1 0.07 -0.35 0.02 -0.05 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1219.5203 1397.0593 1403.5241 Red. masses -- 1.2690 1.4479 2.0915 Frc consts -- 1.1119 1.6651 2.4274 IR Inten -- 20.6203 3.5407 2.1089 Raman Activ -- 3.2964 7.0505 2.6190 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 11 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 12 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 13 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1418.1965 1423.9340 1583.0925 Red. masses -- 1.8734 1.3464 1.3342 Frc consts -- 2.2201 1.6085 1.9701 IR Inten -- 0.1086 0.0000 10.4266 Raman Activ -- 9.8921 8.8619 0.0200 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 11 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 12 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 14 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 A1 Frequencies -- 1599.7441 1671.4848 1687.1965 Red. masses -- 1.1980 1.2692 1.2402 Frc consts -- 1.8063 2.0893 2.0800 IR Inten -- 0.0000 0.5761 8.4345 Raman Activ -- 9.3135 3.5354 10.5071 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.06 -0.01 0.04 -0.06 0.01 -0.04 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 0.03 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.06 0.01 -0.04 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.06 -0.01 -0.04 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 0.00 0.02 0.03 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 0.16 -0.01 0.33 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 0.32 -0.07 -0.06 11 1 0.19 0.03 0.30 0.16 0.03 0.33 0.16 0.01 0.33 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 0.32 0.07 -0.06 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.16 -0.01 0.33 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.32 0.07 -0.06 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.32 -0.07 -0.06 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.16 0.01 0.33 31 32 33 B1 A2 A2 Frequencies -- 1687.3416 1748.0106 3299.9744 Red. masses -- 1.5087 2.8584 1.0593 Frc consts -- 2.5308 5.1458 6.7967 IR Inten -- 0.0572 0.0000 0.0000 Raman Activ -- 23.4520 22.3063 25.5566 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.02 0.12 -0.02 0.03 0.03 0.00 0.02 2 6 -0.10 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 3 6 0.07 -0.02 -0.02 0.12 0.02 -0.03 0.03 0.00 -0.02 4 6 0.07 0.02 -0.02 -0.12 0.02 0.03 -0.03 0.00 0.02 5 6 -0.10 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 6 6 0.07 -0.02 0.02 -0.12 -0.02 -0.03 -0.03 0.00 -0.02 7 1 -0.08 -0.06 -0.27 0.00 -0.01 -0.20 -0.25 -0.05 0.15 8 1 0.24 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 9 1 0.24 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 10 1 -0.34 0.09 0.05 0.30 -0.01 -0.08 0.02 0.00 0.40 11 1 -0.08 0.06 -0.27 0.00 -0.01 0.20 0.25 -0.05 -0.15 12 1 -0.34 -0.09 0.05 -0.30 -0.01 0.08 -0.02 0.00 -0.40 13 1 -0.08 0.06 0.27 0.00 0.01 0.20 -0.25 0.05 -0.15 14 1 -0.34 0.09 -0.05 -0.30 0.01 -0.08 -0.02 0.00 0.40 15 1 -0.34 -0.09 -0.05 0.30 0.01 0.08 0.02 0.00 -0.40 16 1 -0.08 -0.06 0.27 0.00 0.01 -0.20 0.25 0.05 0.15 34 35 36 B2 B2 A1 Frequencies -- 3301.0900 3306.9287 3307.2033 Red. masses -- 1.0648 1.0819 1.0808 Frc consts -- 6.8366 6.9707 6.9650 IR Inten -- 0.2809 30.9191 28.0764 Raman Activ -- 17.9175 5.1108 74.6056 Depolar (P) -- 0.7500 0.7500 0.7206 Depolar (U) -- 0.8571 0.8571 0.8376 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 2 6 0.00 -0.01 0.04 0.00 0.01 -0.04 0.00 0.01 -0.05 3 6 -0.02 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 0.00 4 6 0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 5 6 0.00 -0.01 -0.04 0.00 0.01 0.04 0.00 -0.01 -0.05 6 6 -0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 7 1 -0.24 -0.05 0.14 -0.11 -0.02 0.07 0.16 0.03 -0.09 8 1 0.00 0.08 -0.44 0.00 -0.09 0.51 0.00 -0.11 0.64 9 1 0.00 0.08 0.44 0.00 -0.09 -0.51 0.00 0.11 0.64 10 1 0.01 0.00 0.26 0.02 0.00 0.31 0.00 0.00 0.07 11 1 0.24 -0.05 -0.14 0.11 -0.02 -0.07 0.16 -0.03 -0.09 12 1 -0.01 0.00 -0.26 -0.02 0.00 -0.31 0.00 0.00 0.07 13 1 0.24 -0.05 0.14 0.11 -0.02 0.07 -0.16 0.03 -0.09 14 1 0.01 0.00 -0.26 0.02 0.00 -0.31 0.00 0.00 0.07 15 1 -0.01 0.00 0.26 -0.02 0.00 0.31 0.00 0.00 0.07 16 1 -0.24 -0.05 -0.14 -0.11 -0.02 -0.07 -0.16 -0.03 -0.09 37 38 39 B1 A1 A2 Frequencies -- 3315.0192 3322.2512 3378.2405 Red. masses -- 1.0558 1.0651 1.1147 Frc consts -- 6.8360 6.9264 7.4950 IR Inten -- 29.8321 1.2066 0.0000 Raman Activ -- 0.0684 361.8418 24.8254 Depolar (P) -- 0.7500 0.0813 0.7500 Depolar (U) -- 0.8571 0.1504 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.28 -0.06 0.17 0.25 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.23 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.23 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.00 0.37 0.02 0.00 0.29 11 1 -0.28 0.06 0.17 0.25 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.37 0.02 0.00 0.37 -0.02 0.00 -0.29 13 1 -0.28 0.06 -0.17 -0.25 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.37 -0.02 0.00 0.37 -0.02 0.00 0.29 15 1 -0.02 0.00 0.37 -0.02 0.00 0.37 0.02 0.00 -0.29 16 1 -0.28 -0.06 -0.17 -0.25 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3382.3873 3394.9279 3401.7399 Red. masses -- 1.1145 1.1139 1.1139 Frc consts -- 7.5126 7.5638 7.5946 IR Inten -- 1.9053 13.5474 39.5299 Raman Activ -- 35.8365 92.3263 100.8218 Depolar (P) -- 0.7500 0.7500 0.5716 Depolar (U) -- 0.8571 0.8571 0.7274 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 7 1 -0.33 -0.07 0.19 -0.32 -0.07 0.18 0.31 0.07 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.29 0.03 0.00 0.33 -0.03 0.00 -0.33 11 1 0.33 -0.07 -0.19 -0.32 0.07 0.18 0.31 -0.07 -0.17 12 1 0.03 0.00 0.29 0.03 0.00 0.33 -0.03 0.00 -0.33 13 1 0.33 -0.07 0.19 -0.32 0.07 -0.18 -0.31 0.07 -0.17 14 1 -0.03 0.00 0.29 0.03 0.00 -0.33 0.03 0.00 -0.33 15 1 0.03 0.00 -0.29 0.03 0.00 -0.33 0.03 0.00 -0.33 16 1 -0.33 -0.07 -0.19 -0.32 -0.07 -0.18 -0.31 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.94743 480.13275 758.20881 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21765 0.18040 0.11423 Rotational constants (GHZ): 4.53512 3.75884 2.38027 1 imaginary frequencies ignored. Zero-point vibrational energy 398728.4 (Joules/Mol) 95.29838 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.63 549.93 568.61 635.85 661.15 (Kelvin) 662.80 711.90 1236.06 1246.39 1255.10 1276.10 1413.15 1562.82 1591.53 1611.93 1628.14 1670.54 1672.81 1710.81 1724.84 1754.62 2010.05 2019.36 2040.47 2048.72 2277.71 2301.67 2404.89 2427.50 2427.71 2514.99 4747.92 4749.53 4757.93 4758.32 4769.57 4779.97 4860.53 4866.50 4884.54 4894.34 Zero-point correction= 0.151868 (Hartree/Particle) Thermal correction to Energy= 0.157492 Thermal correction to Enthalpy= 0.158436 Thermal correction to Gibbs Free Energy= 0.123682 Sum of electronic and zero-point Energies= -231.450934 Sum of electronic and thermal Energies= -231.445309 Sum of electronic and thermal Enthalpies= -231.444365 Sum of electronic and thermal Free Energies= -231.479120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.828 21.545 73.147 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.050 15.583 8.921 Vibration 1 0.620 1.896 2.596 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.767 Vibration 6 0.818 1.337 0.764 Vibration 7 0.850 1.262 0.671 Q Log10(Q) Ln(Q) Total Bot 0.128972D-56 -56.889503 -130.992922 Total V=0 0.921748D+13 12.964612 29.852123 Vib (Bot) 0.647732D-69 -69.188605 -159.312650 Vib (Bot) 1 0.129644D+01 0.112751 0.259620 Vib (Bot) 2 0.472300D+00 -0.325782 -0.750141 Vib (Bot) 3 0.452576D+00 -0.344309 -0.792800 Vib (Bot) 4 0.390558D+00 -0.408315 -0.940179 Vib (Bot) 5 0.370285D+00 -0.431464 -0.993482 Vib (Bot) 6 0.369015D+00 -0.432956 -0.996919 Vib (Bot) 7 0.333693D+00 -0.476653 -1.097534 Vib (V=0) 0.462925D+01 0.665511 1.532395 Vib (V=0) 1 0.188951D+01 0.276350 0.636320 Vib (V=0) 2 0.118780D+01 0.074743 0.172102 Vib (V=0) 3 0.117441D+01 0.069819 0.160763 Vib (V=0) 4 0.113446D+01 0.054788 0.126154 Vib (V=0) 5 0.112218D+01 0.050063 0.115275 Vib (V=0) 6 0.112143D+01 0.049771 0.114602 Vib (V=0) 7 0.110112D+01 0.041837 0.096332 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681247D+05 4.833304 11.129094 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005922 -0.000029097 0.000352133 2 6 0.000000000 0.000000815 -0.000160699 3 6 0.000005922 -0.000029097 0.000352133 4 6 0.000005922 0.000029097 0.000352133 5 6 0.000000000 -0.000000815 -0.000160699 6 6 -0.000005922 0.000029097 0.000352133 7 1 0.000016295 0.000018084 0.000074986 8 1 0.000000000 0.000015690 -0.000013439 9 1 0.000000000 -0.000015690 -0.000013439 10 1 0.000063831 -0.000015278 -0.000340050 11 1 0.000016295 -0.000018084 0.000074986 12 1 0.000063831 0.000015278 -0.000340050 13 1 -0.000016295 0.000018084 0.000074986 14 1 -0.000063831 0.000015278 -0.000340050 15 1 -0.000063831 -0.000015278 -0.000340050 16 1 -0.000016295 -0.000018084 0.000074986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352133 RMS 0.000148370 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) -0.000029( 17) 0.000352( 33) 2 C 0.000000( 2) 0.000001( 18) -0.000161( 34) 3 C 0.000006( 3) -0.000029( 19) 0.000352( 35) 4 C 0.000006( 4) 0.000029( 20) 0.000352( 36) 5 C 0.000000( 5) -0.000001( 21) -0.000161( 37) 6 C -0.000006( 6) 0.000029( 22) 0.000352( 38) 7 H 0.000016( 7) 0.000018( 23) 0.000075( 39) 8 H 0.000000( 8) 0.000016( 24) -0.000013( 40) 9 H 0.000000( 9) -0.000016( 25) -0.000013( 41) 10 H 0.000064( 10) -0.000015( 26) -0.000340( 42) 11 H 0.000016( 11) -0.000018( 27) 0.000075( 43) 12 H 0.000064( 12) 0.000015( 28) -0.000340( 44) 13 H -0.000016( 13) 0.000018( 29) 0.000075( 45) 14 H -0.000064( 14) 0.000015( 30) -0.000340( 46) 15 H -0.000064( 15) -0.000015( 31) -0.000340( 47) 16 H -0.000016( 16) -0.000018( 32) 0.000075( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000352133 RMS 0.000148370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.29462 0.00202 0.01297 0.01331 0.01576 Eigenvalues --- 0.01644 0.02293 0.02722 0.03240 0.03737 Eigenvalues --- 0.04348 0.04498 0.04590 0.05873 0.06307 Eigenvalues --- 0.08693 0.08961 0.09426 0.10110 0.10710 Eigenvalues --- 0.12088 0.17012 0.17227 0.18880 0.19092 Eigenvalues --- 0.19182 0.25769 0.26389 0.32078 0.34750 Eigenvalues --- 0.46071 0.54414 0.68570 0.70831 0.88099 Eigenvalues --- 1.02242 1.02733 1.04584 1.12956 1.25006 Eigenvalues --- 1.25982 1.39802 Eigenvalue 1 out of range, new value = 0.294620 Eigenvector: 1 X1 -0.06796 Y1 0.48032 Z1 -0.02089 X2 0.13588 Y2 0.00000 Z2 0.00000 X3 -0.06796 Y3 -0.48032 Z3 0.02089 X4 -0.06796 Y4 0.48032 Z4 0.02089 X5 0.13588 Y5 0.00000 Z5 0.00000 X6 -0.06796 Y6 -0.48032 Z6 -0.02089 X7 0.00975 Y7 0.00733 Z7 -0.02441 X8 0.01383 Y8 0.00000 Z8 0.00000 X9 0.01383 Y9 0.00000 Z9 0.00000 X10 -0.01661 Y10 0.06049 Z10 -0.01503 X11 0.00975 Y11 -0.00733 Z11 -0.02441 X12 -0.01661 Y12 -0.06049 Z12 -0.01503 X13 0.00975 Y13 -0.00733 Z13 0.02441 X14 -0.01661 Y14 0.06049 Z14 0.01503 X15 -0.01661 Y15 -0.06049 Z15 0.01503 X16 0.00975 Y16 0.00733 Z16 0.02441 Angle between quadratic step and forces= 54.20 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000007 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.27977 -0.00001 0.00000 -0.00002 -0.00002 2.27974 Y1 2.02201 -0.00003 0.00000 -0.00002 -0.00002 2.02199 Z1 0.33694 0.00035 0.00000 0.00013 0.00013 0.33706 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 Z2 -0.78178 -0.00016 0.00000 -0.00031 -0.00031 -0.78209 X3 -2.27977 0.00001 0.00000 0.00002 0.00002 -2.27974 Y3 2.02201 -0.00003 0.00000 -0.00002 -0.00002 2.02199 Z3 0.33694 0.00035 0.00000 0.00013 0.00013 0.33706 X4 -2.27977 0.00001 0.00000 0.00002 0.00002 -2.27974 Y4 -2.02201 0.00003 0.00000 0.00002 0.00002 -2.02199 Z4 0.33694 0.00035 0.00000 0.00013 0.00013 0.33706 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.62634 0.00000 0.00000 0.00000 0.00000 -2.62634 Z5 -0.78178 -0.00016 0.00000 -0.00031 -0.00031 -0.78209 X6 2.27977 -0.00001 0.00000 -0.00002 -0.00002 2.27974 Y6 -2.02201 0.00003 0.00000 0.00002 0.00002 -2.02199 Z6 0.33694 0.00035 0.00000 0.00013 0.00013 0.33706 X7 4.01321 0.00002 0.00000 0.00031 0.00031 4.01352 Y7 2.41129 0.00002 0.00000 0.00048 0.00048 2.41177 Z7 -0.64402 0.00007 0.00000 0.00093 0.00092 -0.64310 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 2.96101 0.00002 0.00000 0.00033 0.00033 2.96134 Z8 -2.78810 -0.00001 0.00000 -0.00025 -0.00026 -2.78836 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.96101 -0.00002 0.00000 -0.00033 -0.00033 -2.96134 Z9 -2.78810 -0.00001 0.00000 -0.00025 -0.00026 -2.78836 X10 2.42017 0.00006 0.00000 0.00058 0.00058 2.42076 Y10 -2.07114 -0.00002 0.00000 -0.00023 -0.00023 -2.07137 Z10 2.36235 -0.00034 0.00000 -0.00075 -0.00076 2.36159 X11 4.01321 0.00002 0.00000 0.00031 0.00031 4.01352 Y11 -2.41129 -0.00002 0.00000 -0.00048 -0.00048 -2.41177 Z11 -0.64402 0.00007 0.00000 0.00093 0.00092 -0.64310 X12 2.42017 0.00006 0.00000 0.00058 0.00058 2.42076 Y12 2.07114 0.00002 0.00000 0.00023 0.00023 2.07137 Z12 2.36235 -0.00034 0.00000 -0.00075 -0.00076 2.36159 X13 -4.01321 -0.00002 0.00000 -0.00031 -0.00031 -4.01352 Y13 2.41129 0.00002 0.00000 0.00048 0.00048 2.41177 Z13 -0.64402 0.00007 0.00000 0.00093 0.00092 -0.64310 X14 -2.42017 -0.00006 0.00000 -0.00058 -0.00058 -2.42076 Y14 2.07114 0.00002 0.00000 0.00023 0.00023 2.07137 Z14 2.36235 -0.00034 0.00000 -0.00075 -0.00076 2.36159 X15 -2.42017 -0.00006 0.00000 -0.00058 -0.00058 -2.42076 Y15 -2.07114 -0.00002 0.00000 -0.00023 -0.00023 -2.07137 Z15 2.36235 -0.00034 0.00000 -0.00075 -0.00076 2.36159 X16 -4.01321 -0.00002 0.00000 -0.00031 -0.00031 -4.01352 Y16 -2.41129 -0.00002 0.00000 -0.00048 -0.00048 -2.41177 Z16 -0.64402 0.00007 0.00000 0.00093 0.00092 -0.64310 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000148 0.000300 YES Maximum Displacement 0.000918 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-9.094460D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|24-Mar-2011|0||# freq rhf/3-2 1g geom=connectivity||Freq calc for boat ts||0,1|C,1.2064,1.07,0.1783| C,0.,1.3898,-0.4137|C,-1.2064,1.07,0.1783|C,-1.2064,-1.07,0.1783|C,0., -1.3898,-0.4137|C,1.2064,-1.07,0.1783|H,2.1237,1.276,-0.3408|H,0.,1.56 69,-1.4754|H,0.,-1.5669,-1.4754|H,1.2807,-1.096,1.2501|H,2.1237,-1.276 ,-0.3408|H,1.2807,1.096,1.2501|H,-2.1237,1.276,-0.3408|H,-1.2807,1.096 ,1.2501|H,-1.2807,-1.096,1.2501|H,-2.1237,-1.276,-0.3408||Version=IA32 W-G03RevE.01|State=1-A1|HF=-231.6028016|RMSD=2.234e-009|RMSF=1.484e-00 4|ZeroPoint=0.1518676|Thermal=0.1574922|Dipole=0.,0.,0.0617749|DipoleD eriv=0.0551101,-0.0091448,-0.0378757,0.0705262,0.0729905,-0.0364511,-0 .0343403,0.1819012,0.0651435,-0.0720214,0.,0.,0.,-0.563522,0.0027803,0 .,-0.2601763,0.128755,0.05511,0.0091444,0.0378756,-0.0705263,0.0729907 ,-0.0364511,0.0343402,0.1819012,0.0651434,0.0551101,-0.0091448,0.03787 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000592,-0.00002910,-0.00035213,0.,0.00000081,0.00016070,0.00000592,-0. 00002910,-0.00035213,-0.00001630,-0.00001808,-0.00007499,0.,-0.0000156 9,0.00001344,0.,0.00001569,0.00001344,-0.00006383,0.00001528,0.0003400 5,-0.00001630,0.00001808,-0.00007499,-0.00006383,-0.00001528,0.0003400 5,0.00001630,-0.00001808,-0.00007499,0.00006383,-0.00001528,0.00034005 ,0.00006383,0.00001528,0.00034005,0.00001630,0.00001808,-0.00007499||| @ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 20:16:50 2011.