Entering Link 1 = C:\G09W\l1.exe PID= 5000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 04-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\boat_transition _freqb3lyp.chk --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 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; ------------------------- boat_transition_freqb3lyp ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.22016 1.10329 0.17696 C 0. 1.42871 -0.41169 C -1.22016 1.10329 0.17696 C -1.22016 -1.10329 0.17696 C 0. -1.42871 -0.41169 C 1.22016 -1.10329 0.17696 H 2.147 1.32895 -0.34418 H 0. 1.61612 -1.48657 H 0. -1.61612 -1.48657 H 1.30019 -1.11256 1.26078 H 2.147 -1.32895 -0.34418 H 1.30019 1.11256 1.26078 H -2.147 1.32895 -0.34418 H -1.30019 1.11256 1.26078 H -1.30019 -1.11256 1.26078 H -2.147 -1.32895 -0.34418 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 1.220156 1.103290 0.176956 2 6 0 0.000000 1.428712 -0.411685 3 6 0 -1.220156 1.103290 0.176956 4 6 0 -1.220156 -1.103290 0.176956 5 6 0 0.000000 -1.428712 -0.411685 6 6 0 1.220156 -1.103290 0.176956 7 1 0 2.147001 1.328948 -0.344176 8 1 0 0.000000 1.616121 -1.486574 9 1 0 0.000000 -1.616121 -1.486574 10 1 0 1.300193 -1.112557 1.260782 11 1 0 2.147001 -1.328948 -0.344176 12 1 0 1.300193 1.112557 1.260782 13 1 0 -2.147001 1.328948 -0.344176 14 1 0 -1.300193 1.112557 1.260782 15 1 0 -1.300193 -1.112557 1.260782 16 1 0 -2.147001 -1.328948 -0.344176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393262 0.000000 3 C 2.440313 1.393262 0.000000 4 C 3.290004 2.871640 2.206580 0.000000 5 C 2.871640 2.857424 2.871640 1.393262 0.000000 6 C 2.206580 2.871640 3.290004 2.440313 1.393262 7 H 1.086988 2.150378 3.414711 4.186301 3.495549 8 H 2.125820 1.091105 2.125820 3.413402 3.228993 9 H 3.413402 3.228993 3.413402 2.125820 1.091105 10 H 2.468008 3.308428 3.526587 2.743524 2.141869 11 H 2.654506 3.495549 4.186301 3.414711 2.150378 12 H 1.086816 2.141869 2.743524 3.526587 3.308428 13 H 3.414711 2.150378 1.086988 2.654506 3.495549 14 H 2.743524 2.141869 1.086816 2.468008 3.308428 15 H 3.526587 3.308428 2.468008 1.086816 2.141869 16 H 4.186301 3.495549 2.654506 1.086988 2.150378 6 7 8 9 10 6 C 0.000000 7 H 2.654506 0.000000 8 H 3.413402 2.448909 0.000000 9 H 2.125820 3.819440 3.232243 0.000000 10 H 1.086816 3.042026 4.084624 3.080916 0.000000 11 H 1.086988 2.657897 3.819440 2.448909 1.827512 12 H 2.468008 1.827512 3.080916 4.084624 2.225113 13 H 4.186301 4.294003 2.448909 3.819440 4.518848 14 H 3.526587 3.808656 3.080916 4.084624 3.422446 15 H 2.743524 4.518848 4.084624 3.080916 2.600386 16 H 3.414711 5.050037 3.819440 2.448909 3.808656 11 12 13 14 15 11 H 0.000000 12 H 3.042026 0.000000 13 H 5.050037 3.808656 0.000000 14 H 4.518848 2.600386 1.827512 0.000000 15 H 3.808656 3.422446 3.042026 2.225113 0.000000 16 H 4.294003 4.518848 2.657897 3.042026 1.827512 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.220156 1.103290 0.176956 2 6 0 0.000000 1.428712 -0.411685 3 6 0 -1.220156 1.103290 0.176956 4 6 0 -1.220156 -1.103290 0.176956 5 6 0 0.000000 -1.428712 -0.411685 6 6 0 1.220156 -1.103290 0.176956 7 1 0 2.147001 1.328948 -0.344176 8 1 0 0.000000 1.616121 -1.486574 9 1 0 0.000000 -1.616121 -1.486574 10 1 0 1.300193 -1.112557 1.260782 11 1 0 2.147001 -1.328948 -0.344176 12 1 0 1.300193 1.112557 1.260782 13 1 0 -2.147001 1.328948 -0.344176 14 1 0 -1.300193 1.112557 1.260782 15 1 0 -1.300193 -1.112557 1.260782 16 1 0 -2.147001 -1.328948 -0.344176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423435 3.5666379 2.2800716 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1409350854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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 ints in memory in canonical form, NReq=19751295. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543092975 A.U. after 12 cycles Convg = 0.2672D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461739. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.40D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.45D+01 1.44D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.60D+00 2.73D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.53D-02 2.29D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.12D-04 1.61D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 4.60D-07 1.05D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 7.27D-10 4.34D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.24D-12 1.61D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 2.00D-15 9.46D-09. Inverted reduced A of dimension 122 with in-core refinement. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (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) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79547 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47613 -0.44914 -0.43521 Alpha occ. eigenvalues -- -0.39883 -0.37904 -0.36758 -0.35434 -0.34034 Alpha occ. eigenvalues -- -0.33399 -0.22866 -0.21275 Alpha virt. eigenvalues -- 0.00176 0.00841 0.09664 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13494 0.14028 0.17730 0.18747 0.19111 Alpha virt. eigenvalues -- 0.19578 0.23224 0.23471 0.26875 0.32840 Alpha virt. eigenvalues -- 0.36269 0.40851 0.48516 0.49956 0.54642 Alpha virt. eigenvalues -- 0.55109 0.55847 0.58267 0.60944 0.62011 Alpha virt. eigenvalues -- 0.64536 0.64811 0.67155 0.70475 0.72819 Alpha virt. eigenvalues -- 0.78199 0.79552 0.83967 0.85405 0.87103 Alpha virt. eigenvalues -- 0.87704 0.88167 0.89973 0.91141 0.92632 Alpha virt. eigenvalues -- 0.94174 0.95473 0.98042 1.01386 1.09304 Alpha virt. eigenvalues -- 1.13659 1.21507 1.21834 1.27810 1.42536 Alpha virt. eigenvalues -- 1.52987 1.53097 1.53222 1.60676 1.64488 Alpha virt. eigenvalues -- 1.73587 1.78196 1.81273 1.86675 1.89415 Alpha virt. eigenvalues -- 1.96343 2.01957 2.05463 2.05797 2.06418 Alpha virt. eigenvalues -- 2.07100 2.13696 2.17971 2.25893 2.25981 Alpha virt. eigenvalues -- 2.30123 2.31340 2.35453 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56671 2.58138 2.76018 2.81147 2.85086 Alpha virt. eigenvalues -- 2.89326 4.11755 4.27092 4.29058 4.38713 Alpha virt. eigenvalues -- 4.42739 4.53539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092585 0.566516 -0.042811 -0.021181 -0.023301 0.107732 2 C 0.566516 4.723824 0.566516 -0.023301 -0.041532 -0.023301 3 C -0.042811 0.566516 5.092585 0.107732 -0.023301 -0.021181 4 C -0.021181 -0.023301 0.107732 5.092585 0.566516 -0.042811 5 C -0.023301 -0.041532 -0.023301 0.566516 4.723824 0.566516 6 C 0.107732 -0.023301 -0.021181 -0.042811 0.566516 5.092585 7 H 0.364832 -0.025873 0.005212 0.000207 0.000375 -0.007171 8 H -0.054234 0.377107 -0.054234 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054234 0.377107 -0.054234 10 H -0.013133 -0.001344 0.001184 -0.008937 -0.035406 0.370476 11 H -0.007171 0.000375 0.000207 0.005212 -0.025873 0.364832 12 H 0.370476 -0.035406 -0.008937 0.001184 -0.001344 -0.013133 13 H 0.005212 -0.025873 0.364832 -0.007171 0.000375 0.000207 14 H -0.008937 -0.035406 0.370476 -0.013133 -0.001344 0.001184 15 H 0.001184 -0.001344 -0.013133 0.370476 -0.035406 -0.008937 16 H 0.000207 0.000375 -0.007171 0.364832 -0.025873 0.005212 7 8 9 10 11 12 1 C 0.364832 -0.054234 0.000339 -0.013133 -0.007171 0.370476 2 C -0.025873 0.377107 -0.001128 -0.001344 0.000375 -0.035406 3 C 0.005212 -0.054234 0.000339 0.001184 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054234 -0.008937 0.005212 0.001184 5 C 0.000375 -0.001128 0.377107 -0.035406 -0.025873 -0.001344 6 C -0.007171 0.000339 -0.054234 0.370476 0.364832 -0.013133 7 H 0.567533 -0.007039 0.000054 0.000862 -0.001471 -0.041536 8 H -0.007039 0.617623 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617623 0.005751 -0.007039 -0.000052 10 H 0.000862 -0.000052 0.005751 0.575647 -0.041536 -0.003870 11 H -0.001471 0.000054 -0.007039 -0.041536 0.567533 0.000862 12 H -0.041536 0.005751 -0.000052 -0.003870 0.000862 0.575647 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001184 0.000207 2 C -0.025873 -0.035406 -0.001344 0.000375 3 C 0.364832 0.370476 -0.013133 -0.007171 4 C -0.007171 -0.013133 0.370476 0.364832 5 C 0.000375 -0.001344 -0.035406 -0.025873 6 C 0.000207 0.001184 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567533 -0.041536 0.000862 -0.001471 14 H -0.041536 0.575647 -0.003870 0.000862 15 H 0.000862 -0.003870 0.575647 -0.041536 16 H -0.001471 0.000862 -0.041536 0.567533 Mulliken atomic charges: 1 1 C -0.338314 2 C -0.020207 3 C -0.338314 4 C -0.338314 5 C -0.020207 6 C -0.338314 7 H 0.144286 8 H 0.117075 9 H 0.117075 10 H 0.145594 11 H 0.144286 12 H 0.145594 13 H 0.144286 14 H 0.145594 15 H 0.145594 16 H 0.144286 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048434 2 C 0.096868 3 C -0.048434 4 C -0.048434 5 C 0.096868 6 C -0.048434 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081450 2 C -0.122066 3 C 0.081450 4 C 0.081450 5 C -0.122066 6 C 0.081450 7 H -0.008572 8 H 0.004159 9 H 0.004159 10 H -0.013924 11 H -0.008572 12 H -0.013924 13 H -0.008572 14 H -0.013924 15 H -0.013924 16 H -0.008572 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058954 2 C -0.117907 3 C 0.058954 4 C 0.058954 5 C -0.117907 6 C 0.058954 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): = 605.5811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5702 YY= -42.4789 ZZ= -35.6124 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3170 YY= -4.5918 ZZ= 2.2747 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2159 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5445 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5420 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1381 YYYY= -436.1828 ZZZZ= -94.8143 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4751 XXZZ= -70.2645 YYZZ= -79.0197 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251409350854D+02 E-N=-9.924293492927D+02 KE= 2.321693782061D+02 Symmetry A1 KE= 7.471344340898D+01 Symmetry A2 KE= 3.981795740678D+01 Symmetry B1 KE= 4.133573482571D+01 Symmetry B2 KE= 7.630224256463D+01 Exact polarizability: 80.962 0.000 72.813 0.000 0.000 55.236 Approx polarizability: 140.144 0.000 124.903 0.000 0.000 81.651 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.5308 -9.0086 -0.0003 0.0003 0.0007 15.5140 Low frequencies --- 17.7511 135.4697 261.6060 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -530.5308 135.4163 261.6060 Red. masses -- 9.1464 2.2433 6.7624 Frc consts -- 1.5168 0.0242 0.2727 IR Inten -- 0.3353 0.0000 0.2854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.43 -0.01 -0.04 -0.01 0.16 0.01 0.35 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.03 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.13 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.03 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.13 0.01 13 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.03 0.15 0.02 -0.22 0.11 -0.17 0.02 0.13 0.01 15 1 -0.03 -0.15 0.02 0.22 0.11 0.17 0.02 -0.13 0.01 16 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.2948 385.0445 401.4871 Red. masses -- 4.4916 2.0931 1.7248 Frc consts -- 0.3047 0.1828 0.1638 IR Inten -- 0.0000 6.3135 1.9684 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.02 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.02 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.02 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.02 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.27 8 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.08 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.06 0.25 -0.09 -0.37 0.08 0.05 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.27 12 1 0.16 0.21 0.05 -0.06 0.25 0.09 0.37 0.08 -0.05 13 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.27 14 1 0.16 -0.21 -0.05 0.06 0.25 0.09 -0.37 0.08 -0.05 15 1 -0.16 -0.21 0.05 -0.06 0.25 -0.09 0.37 0.08 0.05 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.27 7 8 9 A1 A1 A1 Frequencies -- 404.0015 437.1415 747.2992 Red. masses -- 2.0928 1.8405 1.4066 Frc consts -- 0.2013 0.2072 0.4628 IR Inten -- 0.1520 0.0668 0.0147 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.16 0.12 0.00 -0.12 0.08 0.00 0.13 0.00 3 6 -0.04 -0.04 -0.05 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.04 0.04 -0.05 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 0.12 0.08 0.00 -0.13 0.00 6 6 0.04 0.04 -0.05 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 -0.02 0.07 -0.12 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.49 0.17 0.00 -0.30 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.49 0.17 0.00 0.30 0.05 0.00 0.23 -0.06 10 1 0.20 0.17 -0.06 0.32 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.12 -0.03 0.01 -0.25 -0.02 0.38 -0.13 12 1 0.20 -0.17 -0.06 0.32 0.11 -0.04 0.08 0.22 0.01 13 1 0.02 0.07 -0.12 0.03 -0.01 -0.25 0.02 -0.38 -0.13 14 1 -0.20 -0.17 -0.06 -0.32 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.20 0.17 -0.06 -0.32 -0.11 -0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.12 0.03 0.01 -0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.2986 783.1335 831.6866 Red. masses -- 1.4515 1.1067 1.0966 Frc consts -- 0.5061 0.3999 0.4469 IR Inten -- 39.6957 1.7140 23.3804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.28 0.19 0.06 -0.38 -0.02 8 1 0.00 -0.35 -0.08 -0.06 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.06 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.30 -0.03 -0.05 0.30 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.28 0.19 0.06 0.38 -0.02 12 1 0.03 0.14 0.02 -0.19 -0.30 -0.03 -0.05 -0.30 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.28 -0.19 0.06 0.38 0.02 14 1 -0.03 0.14 0.02 -0.19 0.30 0.03 -0.05 0.30 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.30 0.03 -0.05 -0.30 0.02 16 1 0.01 -0.39 0.06 0.07 0.28 -0.19 0.06 -0.38 0.02 13 14 15 A2 A2 A1 Frequencies -- 864.8707 960.6516 981.9062 Red. masses -- 1.1891 1.0635 1.2363 Frc consts -- 0.5240 0.5782 0.7023 IR Inten -- 0.0000 0.0000 2.4307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.02 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.02 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.02 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.20 -0.16 -0.02 0.35 0.07 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.28 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.28 -0.06 10 1 -0.16 0.29 -0.05 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 11 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 12 1 0.16 0.29 0.05 0.28 -0.22 0.01 -0.02 0.28 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.20 0.16 0.02 0.35 0.07 14 1 0.16 -0.29 -0.05 0.28 0.22 -0.01 0.02 0.28 0.00 15 1 -0.16 -0.29 0.05 -0.28 0.22 0.01 0.02 -0.28 0.00 16 1 0.08 0.30 -0.17 0.17 -0.20 -0.16 0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 989.4382 1013.0236 1020.1514 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8394 0.7611 IR Inten -- 0.0927 0.2573 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.07 0.01 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.07 0.33 0.03 8 1 0.27 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.27 0.00 0.00 0.00 0.20 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.36 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.07 0.33 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.07 -0.33 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.36 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.07 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.3489 1040.6668 1079.9640 Red. masses -- 1.4352 1.4138 1.3467 Frc consts -- 0.9100 0.9021 0.9254 IR Inten -- 0.1684 42.6085 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.01 0.03 0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.01 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.01 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.01 -0.03 0.08 0.01 0.01 7 1 -0.25 0.11 -0.21 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 0.42 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.42 0.03 10 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 -0.03 -0.31 0.03 11 1 -0.25 -0.11 -0.21 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.24 0.00 0.07 0.20 0.01 -0.03 0.31 0.03 13 1 0.25 0.11 -0.21 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.24 0.00 -0.07 0.20 0.01 0.03 0.31 0.03 15 1 -0.08 -0.24 0.00 0.07 0.20 -0.01 0.03 -0.31 0.03 16 1 0.25 -0.11 -0.21 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.2895 1284.7891 1286.6500 Red. masses -- 1.3312 1.3792 2.1731 Frc consts -- 0.9170 1.3413 2.1196 IR Inten -- 7.2299 0.8692 0.2254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 -0.04 0.03 -0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 7 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 8 1 0.00 -0.28 -0.04 0.56 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 -0.28 0.04 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 0.43 0.04 0.07 11 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 12 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 -0.43 0.04 -0.07 13 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 14 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 0.43 0.04 -0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 -0.43 0.04 0.07 16 1 -0.18 0.06 0.16 -0.07 0.06 0.06 0.02 -0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1293.9444 1305.1853 1447.6769 Red. masses -- 2.0188 1.2587 1.3210 Frc consts -- 1.9915 1.2633 1.6312 IR Inten -- 0.5650 0.0000 4.0018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.01 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.01 0.03 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 13 1 -0.04 -0.09 0.01 -0.03 0.01 0.05 -0.20 -0.06 0.27 14 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.01 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.0908 1542.4282 1556.6676 Red. masses -- 1.1880 1.3406 1.2923 Frc consts -- 1.4922 1.8792 1.8450 IR Inten -- 0.0000 0.3428 5.4839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 2 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.20 -0.03 0.31 -0.16 0.03 -0.34 0.16 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.20 -0.03 -0.31 0.16 0.03 0.34 0.16 0.02 0.33 12 1 0.28 0.05 -0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 13 1 0.20 0.03 -0.31 0.16 0.03 -0.34 -0.16 -0.02 0.33 14 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 15 1 -0.28 -0.05 -0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 -0.20 0.03 0.31 -0.16 0.03 0.34 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.1192 1639.1630 3135.2734 Red. masses -- 1.8788 3.4705 1.0843 Frc consts -- 2.7464 5.4940 6.2797 IR Inten -- 0.2045 0.0000 8.5192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.03 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.03 13 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.03 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.03 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3138.4711 3147.9645 3151.9494 Red. masses -- 1.0856 1.0582 1.0616 Frc consts -- 6.3000 6.1786 6.2137 IR Inten -- 33.3406 0.0000 10.8016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 -0.25 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.13 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 0.01 0.39 11 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 0.25 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -0.39 -0.02 0.01 -0.39 13 1 -0.09 0.02 -0.05 -0.26 0.06 -0.16 0.25 -0.06 0.15 14 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.01 0.02 0.00 -0.39 -0.02 0.01 0.39 16 1 -0.09 -0.02 -0.05 0.26 0.06 0.16 -0.25 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3157.4338 3163.0652 3226.2598 Red. masses -- 1.0552 1.0597 1.1166 Frc consts -- 6.1983 6.2464 6.8476 IR Inten -- 31.6552 5.1390 0.0000 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 0.00 0.01 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 0.00 0.01 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 -0.29 -0.07 0.17 0.28 0.07 -0.17 0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 0.02 -0.11 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.11 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.01 0.36 0.03 0.00 0.31 11 1 -0.29 0.07 0.17 0.28 -0.07 -0.17 -0.33 0.08 0.19 12 1 -0.02 0.00 -0.36 0.02 -0.01 0.36 -0.03 0.00 -0.31 13 1 -0.29 0.07 -0.17 -0.28 0.07 -0.17 0.33 -0.08 0.19 14 1 -0.02 0.00 0.36 -0.02 -0.01 0.36 -0.03 0.00 0.31 15 1 -0.02 0.00 0.36 -0.02 0.01 0.36 0.03 0.00 -0.31 16 1 -0.29 -0.07 -0.17 -0.28 -0.07 -0.17 -0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3227.3579 3237.6024 3241.3866 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8464 6.8851 6.8980 IR Inten -- 1.2050 14.5052 48.5322 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 -0.01 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 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 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 0.01 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 12 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 14 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -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 -- 406.25882 506.00629 791.52829 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) 0.21320 0.17117 0.10943 Rotational constants (GHZ): 4.44234 3.56664 2.28007 1 imaginary frequencies ignored. Zero-point vibrational energy 369545.6 (Joules/Mol) 88.32352 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.83 376.39 488.17 553.99 577.65 (Kelvin) 581.27 628.95 1075.20 1106.85 1126.75 1196.61 1244.35 1382.16 1412.74 1423.58 1457.51 1467.77 1492.51 1497.29 1553.83 1555.73 1848.52 1851.20 1861.70 1877.87 2082.88 2100.74 2219.21 2239.69 2266.24 2358.39 4510.95 4515.55 4529.21 4534.95 4542.84 4550.94 4641.86 4643.44 4658.18 4663.63 Zero-point correction= 0.140752 (Hartree/Particle) Thermal correction to Energy= 0.147087 Thermal correction to Enthalpy= 0.148031 Thermal correction to Gibbs Free Energy= 0.111996 Sum of electronic and zero-point Energies= -234.402340 Sum of electronic and thermal Energies= -234.396006 Sum of electronic and thermal Enthalpies= -234.395062 Sum of electronic and thermal Free Energies= -234.431097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.299 24.519 75.842 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.521 18.558 11.501 Vibration 1 0.613 1.918 2.868 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.019 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.305757D-51 -51.514624 -118.616804 Total V=0 0.168611D+14 13.226886 30.456031 Vib (Bot) 0.144894D-63 -63.838950 -146.994614 Vib (Bot) 1 0.150339D+01 0.177071 0.407721 Vib (Bot) 2 0.741871D+00 -0.129671 -0.298580 Vib (Bot) 3 0.547511D+00 -0.261607 -0.602372 Vib (Bot) 4 0.467908D+00 -0.329840 -0.759484 Vib (Bot) 5 0.443457D+00 -0.353149 -0.813155 Vib (Bot) 6 0.439882D+00 -0.356664 -0.821250 Vib (Bot) 7 0.396356D+00 -0.401914 -0.925442 Vib (V=0) 0.799024D+01 0.902560 2.078221 Vib (V=0) 1 0.208435D+01 0.318971 0.734459 Vib (V=0) 2 0.139464D+01 0.144461 0.332633 Vib (V=0) 3 0.124146D+01 0.093934 0.216291 Vib (V=0) 4 0.118479D+01 0.073641 0.169566 Vib (V=0) 5 0.116832D+01 0.067562 0.155568 Vib (V=0) 6 0.116595D+01 0.066682 0.153540 Vib (V=0) 7 0.113804D+01 0.056158 0.129310 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721986D+05 4.858529 11.187176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022609 0.000021694 -0.000026295 2 6 0.000000000 -0.000009180 0.000029433 3 6 0.000022609 0.000021694 -0.000026295 4 6 0.000022609 -0.000021694 -0.000026295 5 6 0.000000000 0.000009180 0.000029433 6 6 -0.000022609 -0.000021694 -0.000026295 7 1 0.000004597 -0.000016772 0.000005884 8 1 0.000000000 -0.000020395 -0.000014066 9 1 0.000000000 0.000020395 -0.000014066 10 1 0.000005273 -0.000007831 0.000012728 11 1 0.000004597 0.000016772 0.000005884 12 1 0.000005273 0.000007831 0.000012728 13 1 -0.000004597 -0.000016772 0.000005884 14 1 -0.000005273 0.000007831 0.000012728 15 1 -0.000005273 -0.000007831 0.000012728 16 1 -0.000004597 0.000016772 0.000005884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029433 RMS 0.000015926 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. ITU= 0 Eigenvalues --- -0.11717 0.00153 0.01008 0.01016 0.01232 Eigenvalues --- 0.01234 0.01586 0.01691 0.02779 0.02864 Eigenvalues --- 0.03291 0.03487 0.03534 0.04670 0.05033 Eigenvalues --- 0.06881 0.07024 0.07815 0.07985 0.08412 Eigenvalues --- 0.08815 0.12734 0.14289 0.15688 0.15956 Eigenvalues --- 0.16071 0.20236 0.20627 0.28381 0.30109 Eigenvalues --- 0.42202 0.48827 0.61721 0.63536 0.80043 Eigenvalues --- 0.91234 0.93066 0.93325 1.06644 1.11593 Eigenvalues --- 1.12777 1.25197 Eigenvalue 1 is -1.17D-01 should be greater than 0.000000 Eigenvector: Y3 Y6 Y1 Y4 X2 1 -0.48823 -0.48823 0.48823 0.48823 0.06697 X5 Y11 Y13 Y16 Y7 1 0.06697 -0.06299 -0.06299 0.06299 0.06299 Angle between quadratic step and forces= 63.11 degrees. ClnCor: largest displacement from symmetrization is 6.66D-11 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.86D-32 for atom 9. TrRot= 0.000000 0.000000 0.000016 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.30576 -0.00002 0.00000 -0.00005 -0.00005 2.30571 Y1 2.08492 0.00002 0.00000 0.00019 0.00019 2.08511 Z1 0.33440 -0.00003 0.00000 0.00012 0.00013 0.33453 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.69987 -0.00001 0.00000 -0.00040 -0.00040 2.69948 Z2 -0.77797 0.00003 0.00000 -0.00015 -0.00013 -0.77810 X3 -2.30576 0.00002 0.00000 0.00005 0.00005 -2.30571 Y3 2.08492 0.00002 0.00000 0.00019 0.00019 2.08511 Z3 0.33440 -0.00003 0.00000 0.00012 0.00013 0.33453 X4 -2.30576 0.00002 0.00000 0.00005 0.00005 -2.30571 Y4 -2.08492 -0.00002 0.00000 -0.00019 -0.00019 -2.08511 Z4 0.33440 -0.00003 0.00000 0.00012 0.00013 0.33453 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.69987 0.00001 0.00000 0.00040 0.00040 -2.69948 Z5 -0.77797 0.00003 0.00000 -0.00015 -0.00013 -0.77810 X6 2.30576 -0.00002 0.00000 -0.00005 -0.00005 2.30571 Y6 -2.08492 -0.00002 0.00000 -0.00019 -0.00019 -2.08511 Z6 0.33440 -0.00003 0.00000 0.00012 0.00013 0.33453 X7 4.05724 0.00000 0.00000 0.00009 0.00009 4.05734 Y7 2.51135 -0.00002 0.00000 -0.00080 -0.00080 2.51055 Z7 -0.65040 0.00001 0.00000 -0.00002 -0.00001 -0.65041 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.05403 -0.00002 0.00000 -0.00212 -0.00212 3.05190 Z8 -2.80922 -0.00001 0.00000 -0.00048 -0.00047 -2.80969 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -3.05403 0.00002 0.00000 0.00212 0.00212 -3.05190 Z9 -2.80922 -0.00001 0.00000 -0.00048 -0.00047 -2.80969 X10 2.45701 0.00001 0.00000 0.00000 0.00000 2.45701 Y10 -2.10243 -0.00001 0.00000 -0.00084 -0.00084 -2.10326 Z10 2.38253 0.00001 0.00000 0.00016 0.00017 2.38271 X11 4.05724 0.00000 0.00000 0.00009 0.00009 4.05734 Y11 -2.51135 0.00002 0.00000 0.00080 0.00080 -2.51055 Z11 -0.65040 0.00001 0.00000 -0.00002 -0.00001 -0.65041 X12 2.45701 0.00001 0.00000 0.00000 0.00000 2.45701 Y12 2.10243 0.00001 0.00000 0.00084 0.00084 2.10326 Z12 2.38253 0.00001 0.00000 0.00016 0.00017 2.38271 X13 -4.05724 0.00000 0.00000 -0.00009 -0.00009 -4.05734 Y13 2.51135 -0.00002 0.00000 -0.00080 -0.00080 2.51055 Z13 -0.65040 0.00001 0.00000 -0.00002 -0.00001 -0.65041 X14 -2.45701 -0.00001 0.00000 0.00000 0.00000 -2.45701 Y14 2.10243 0.00001 0.00000 0.00084 0.00084 2.10326 Z14 2.38253 0.00001 0.00000 0.00016 0.00017 2.38271 X15 -2.45701 -0.00001 0.00000 0.00000 0.00000 -2.45701 Y15 -2.10243 -0.00001 0.00000 -0.00084 -0.00084 -2.10326 Z15 2.38253 0.00001 0.00000 0.00016 0.00017 2.38271 X16 -4.05724 0.00000 0.00000 -0.00009 -0.00009 -4.05734 Y16 -2.51135 0.00002 0.00000 0.00080 0.00080 -2.51055 Z16 -0.65040 0.00001 0.00000 -0.00002 -0.00001 -0.65041 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002123 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-9.837379D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-141|Freq|RB3LYP|6-31G(d)|C6H10|YY2809|04-Nov-2011|0||# f req b3lyp/6-31g(d) geom=connectivity||boat_transition_freqb3lyp||0,1|C ,1.2201564,1.10329014,0.1769561|C,0.,1.4287118,-0.41168501|C,-1.220156 4,1.10329014,0.1769561|C,-1.2201564,-1.10329014,0.1769561|C,0.,-1.4287 118,-0.41168501|C,1.2201564,-1.10329014,0.1769561|H,2.14700127,1.32894 84,-0.34417612|H,0.,1.61612148,-1.48657443|H,0.,-1.61612148,-1.4865744 3|H,1.30019298,-1.11255673,1.26078176|H,2.14700127,-1.3289484,-0.34417 612|H,1.30019298,1.11255673,1.26078176|H,-2.14700127,1.3289484,-0.3441 7612|H,-1.30019298,1.11255673,1.26078176|H,-1.30019298,-1.11255673,1.2 6078176|H,-2.14700127,-1.3289484,-0.34417612||Version=IA32W-G09RevB.01 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 16:21:17 2011.