Entering Link 1 = C:\G03W\l1.exe PID= 3324. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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.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, 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-G03RevC.01 3-Apr-2004 25-Nov-2015 ****************************************** %chk=\\vmware-host\Shared Folders\Year 3\Labs\Computational\Computational Lab\Op timising Reactants and Products2\Hartree-Fock\Gauche\Gauche4\react_guache4_HF321 G_freq.chk Default route: MaxDisk=2000MB ---------------------------------- # 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=11,27=262144000/1; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.61289 -0.47868 0.74756 H -0.60277 -1.05864 1.66403 H -1.51571 0.12347 0.74275 C 0.61289 0.47868 0.74756 H 0.60277 1.05864 1.66403 H 1.51571 -0.12347 0.74275 C 0.61289 1.41294 -0.43852 H 0.80679 0.96129 -1.39534 C 0.38506 2.70748 -0.3662 H 0.38274 3.33215 -1.23915 H 0.19432 3.19829 0.57074 C -0.61289 -1.41294 -0.43852 H -0.80679 -0.96129 -1.39534 C -0.38506 -2.70748 -0.3662 H -0.19432 -3.19829 0.57074 H -0.38274 -3.33215 -1.23915 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 -0.612891 -0.478676 0.747556 2 1 0 -0.602775 -1.058644 1.664026 3 1 0 -1.515714 0.123473 0.742754 4 6 0 0.612891 0.478676 0.747556 5 1 0 0.602775 1.058644 1.664026 6 1 0 1.515714 -0.123473 0.742754 7 6 0 0.612891 1.412937 -0.438523 8 1 0 0.806791 0.961292 -1.395343 9 6 0 0.385056 2.707478 -0.366204 10 1 0 0.382737 3.332146 -1.239153 11 1 0 0.194319 3.198287 0.570744 12 6 0 -0.612891 -1.412937 -0.438523 13 1 0 -0.806791 -0.961292 -1.395343 14 6 0 -0.385056 -2.707478 -0.366204 15 1 0 -0.194319 -3.198287 0.570744 16 1 0 -0.382737 -3.332146 -1.239153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084612 0.000000 3 H 1.085218 1.754880 0.000000 4 C 1.555333 2.163588 2.158043 0.000000 5 H 2.163588 2.436444 2.492244 1.084612 0.000000 6 H 2.158043 2.492244 3.041471 1.085218 1.754880 7 C 2.547061 3.465151 2.754831 1.509844 2.132214 8 H 2.946357 3.927691 3.266103 2.205115 3.067709 9 C 3.519649 4.391050 3.394082 2.501985 2.624478 10 H 4.411423 5.355252 4.222281 3.484577 3.694005 11 H 3.768674 4.466776 3.522539 2.757308 2.437246 12 C 1.509844 2.132214 2.138005 2.547061 3.465151 13 H 2.205115 3.067709 2.500150 2.946357 3.927691 14 C 2.501985 2.624478 3.243834 3.519649 4.391050 15 H 2.757308 2.437246 3.579073 3.768674 4.466776 16 H 3.484577 3.694005 4.141606 4.411423 5.355252 6 7 8 9 10 6 H 0.000000 7 C 2.138005 0.000000 8 H 2.500150 1.075679 0.000000 9 C 3.243834 1.316425 2.070303 0.000000 10 H 4.141606 2.092210 2.413538 1.073432 0.000000 11 H 3.579073 2.093155 3.040521 1.074777 1.824595 12 C 2.754831 3.080277 2.927108 4.240159 4.914071 13 H 3.266103 2.927108 2.509975 3.992430 4.457913 14 C 3.394082 4.240159 3.992430 5.469444 6.150496 15 H 3.522539 4.788903 4.708484 6.007629 6.801123 16 H 4.222281 4.914071 4.457913 6.150496 6.708111 11 12 13 14 15 11 H 0.000000 12 C 4.788903 0.000000 13 H 4.708484 1.075679 0.000000 14 C 6.007629 1.316425 2.070303 0.000000 15 H 6.408369 2.093155 3.040521 1.074777 0.000000 16 H 6.801123 2.092210 2.413538 1.073432 1.824595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612891 -0.478676 0.747556 2 1 0 -0.602775 -1.058644 1.664026 3 1 0 -1.515714 0.123473 0.742754 4 6 0 0.612891 0.478676 0.747556 5 1 0 0.602775 1.058644 1.664026 6 1 0 1.515714 -0.123473 0.742754 7 6 0 0.612891 1.412937 -0.438523 8 1 0 0.806791 0.961292 -1.395343 9 6 0 0.385056 2.707478 -0.366204 10 1 0 0.382737 3.332146 -1.239153 11 1 0 0.194319 3.198287 0.570744 12 6 0 -0.612891 -1.412937 -0.438523 13 1 0 -0.806791 -0.961292 -1.395343 14 6 0 -0.385056 -2.707478 -0.366204 15 1 0 -0.194319 -3.198287 0.570744 16 1 0 -0.382737 -3.332146 -1.239153 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9372930 1.6562796 1.5526640 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4665433883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.691530353 A.U. after 11 cycles Convg = 0.4925D-08 -V/T = 2.0018 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= 4252246. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.45D-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= 4252438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 20 vectors were produced by pass 6. 4 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 187 with in-core refinement. Isotropic polarizability for W= 0.000000 57.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97617 -0.86653 Alpha occ. eigenvalues -- -0.77537 -0.73717 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55839 -0.53461 -0.50902 -0.47434 Alpha occ. eigenvalues -- -0.45905 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34623 0.36225 0.37545 Alpha virt. eigenvalues -- 0.38048 0.39773 0.45085 0.49786 0.52814 Alpha virt. eigenvalues -- 0.58397 0.61657 0.85084 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98750 1.01038 1.02239 1.03407 Alpha virt. eigenvalues -- 1.09214 1.09384 1.11380 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20942 1.28289 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39428 1.41411 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67813 Alpha virt. eigenvalues -- 1.72744 1.76911 1.99122 2.09024 2.35751 Alpha virt. eigenvalues -- 2.49755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452911 0.391613 0.382230 0.249711 -0.039388 -0.048022 2 H 0.391613 0.496406 -0.022051 -0.039388 -0.002239 -0.000590 3 H 0.382230 -0.022051 0.503019 -0.048022 -0.000590 0.003400 4 C 0.249711 -0.039388 -0.048022 5.452911 0.391613 0.382230 5 H -0.039388 -0.002239 -0.000590 0.391613 0.496406 -0.022051 6 H -0.048022 -0.000590 0.003400 0.382230 -0.022051 0.503019 7 C -0.089710 0.003776 -0.000135 0.269557 -0.050744 -0.046026 8 H -0.000600 -0.000032 0.000242 -0.038322 0.002160 -0.000702 9 C 0.000614 -0.000035 0.001359 -0.081032 0.001129 0.001477 10 H -0.000067 0.000001 -0.000012 0.002588 0.000060 -0.000060 11 H 0.000052 -0.000002 0.000085 -0.001877 0.002310 0.000056 12 C 0.269557 -0.050744 -0.046026 -0.089710 0.003776 -0.000135 13 H -0.038322 0.002160 -0.000702 -0.000600 -0.000032 0.000242 14 C -0.081032 0.001129 0.001477 0.000614 -0.000035 0.001359 15 H -0.001877 0.002310 0.000056 0.000052 -0.000002 0.000085 16 H 0.002588 0.000060 -0.000060 -0.000067 0.000001 -0.000012 7 8 9 10 11 12 1 C -0.089710 -0.000600 0.000614 -0.000067 0.000052 0.269557 2 H 0.003776 -0.000032 -0.000035 0.000001 -0.000002 -0.050744 3 H -0.000135 0.000242 0.001359 -0.000012 0.000085 -0.046026 4 C 0.269557 -0.038322 -0.081032 0.002588 -0.001877 -0.089710 5 H -0.050744 0.002160 0.001129 0.000060 0.002310 0.003776 6 H -0.046026 -0.000702 0.001477 -0.000060 0.000056 -0.000135 7 C 5.292922 0.398316 0.541317 -0.051307 -0.054865 0.000238 8 H 0.398316 0.454058 -0.041779 -0.001997 0.002280 0.001726 9 C 0.541317 -0.041779 5.196560 0.396483 0.399739 0.000114 10 H -0.051307 -0.001997 0.396483 0.466161 -0.021693 0.000002 11 H -0.054865 0.002280 0.399739 -0.021693 0.469887 0.000000 12 C 0.000238 0.001726 0.000114 0.000002 0.000000 5.292922 13 H 0.001726 0.000276 0.000110 -0.000002 0.000000 0.398316 14 C 0.000114 0.000110 0.000000 0.000000 0.000000 0.541317 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054865 16 H 0.000002 -0.000002 0.000000 0.000000 0.000000 -0.051307 13 14 15 16 1 C -0.038322 -0.081032 -0.001877 0.002588 2 H 0.002160 0.001129 0.002310 0.000060 3 H -0.000702 0.001477 0.000056 -0.000060 4 C -0.000600 0.000614 0.000052 -0.000067 5 H -0.000032 -0.000035 -0.000002 0.000001 6 H 0.000242 0.001359 0.000085 -0.000012 7 C 0.001726 0.000114 0.000000 0.000002 8 H 0.000276 0.000110 0.000000 -0.000002 9 C 0.000110 0.000000 0.000000 0.000000 10 H -0.000002 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398316 0.541317 -0.054865 -0.051307 13 H 0.454058 -0.041779 0.002280 -0.001997 14 C -0.041779 5.196560 0.399739 0.396483 15 H 0.002280 0.399739 0.469887 -0.021693 16 H -0.001997 0.396483 -0.021693 0.466161 Mulliken atomic charges: 1 1 C -0.450259 2 H 0.217628 3 H 0.225731 4 C -0.450259 5 H 0.217628 6 H 0.225731 7 C -0.215181 8 H 0.224266 9 C -0.416056 10 H 0.209842 11 H 0.204028 12 C -0.215181 13 H 0.224266 14 C -0.416056 15 H 0.204028 16 H 0.209842 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006900 2 H 0.000000 3 H 0.000000 4 C -0.006900 5 H 0.000000 6 H 0.000000 7 C 0.009086 8 H 0.000000 9 C -0.002186 10 H 0.000000 11 H 0.000000 12 C 0.009086 13 H 0.000000 14 C -0.002186 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.091817 2 H -0.039451 3 H -0.019012 4 C 0.091817 5 H -0.039450 6 H -0.019012 7 C 0.011205 8 H 0.021184 9 C -0.131569 10 H 0.031034 11 H 0.034791 12 C 0.011205 13 H 0.021184 14 C -0.131569 15 H 0.034791 16 H 0.031034 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033355 2 H 0.000000 3 H 0.000000 4 C 0.033355 5 H 0.000000 6 H 0.000000 7 C 0.032389 8 H 0.000000 9 C -0.065744 10 H 0.000000 11 H 0.000000 12 C 0.032389 13 H 0.000000 14 C -0.065744 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 815.8710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3061 YY= -38.0577 ZZ= -36.5658 XY= -1.4281 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3296 YY= 0.9189 ZZ= 2.4107 XY= -1.4281 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6800 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9048 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0989 XYZ= -1.0498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.4441 YYYY= -798.1296 ZZZZ= -147.2868 XXXY= -97.8706 XXXZ= 0.0000 YYYX= -93.9698 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0374 XXZZ= -48.6013 YYZZ= -150.4744 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.2953 N-N= 2.164665433883D+02 E-N=-9.711200817379D+02 KE= 2.312814790902D+02 Symmetry A KE= 1.167039895997D+02 Symmetry B KE= 1.145774894905D+02 Exact polarizability: 31.486 -4.191 90.302 0.000 0.000 51.048 Approx polarizability: 28.261 -6.514 68.711 0.000 0.000 44.620 Full mass-weighted force constant matrix: Low frequencies --- -2.4777 -0.0065 0.0006 0.0007 0.5172 1.9411 Low frequencies --- 65.5519 68.7545 147.3738 Diagonal vibrational polarizability: 5.2018564 1.8330942 0.5430018 Diagonal vibrational hyperpolarizability: -0.0000061 -0.0001187 4.4569054 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 65.5519 68.7545 147.3738 Red. masses -- 2.7834 2.3570 2.3672 Frc consts -- 0.0070 0.0066 0.0303 IR Inten -- 0.0015 0.0528 0.0775 Raman Activ -- 7.2058 2.3240 9.3806 Depolar (P) -- 0.7410 0.7500 0.6988 Depolar (U) -- 0.8512 0.8571 0.8227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.11 -0.09 -0.02 0.03 -0.08 0.10 -0.10 2 1 -0.03 0.06 -0.06 -0.03 -0.02 0.03 -0.23 0.18 -0.05 3 1 0.00 -0.03 -0.21 -0.09 -0.03 0.07 0.02 0.25 -0.21 4 6 -0.01 0.01 -0.11 -0.09 -0.02 -0.03 0.08 -0.10 -0.10 5 1 0.03 -0.06 -0.06 -0.03 -0.02 -0.03 0.23 -0.18 -0.05 6 1 0.00 0.03 -0.21 -0.09 -0.03 -0.07 -0.02 -0.25 -0.21 7 6 -0.09 0.12 -0.03 -0.12 -0.02 -0.03 0.11 0.00 -0.01 8 1 -0.30 0.19 -0.10 -0.39 -0.06 -0.06 0.25 0.12 -0.04 9 6 0.08 0.14 0.13 0.19 0.03 0.01 -0.09 -0.04 0.11 10 1 0.02 0.22 0.19 0.18 0.03 0.01 -0.12 0.06 0.18 11 1 0.30 0.07 0.21 0.47 0.08 0.04 -0.24 -0.18 0.15 12 6 0.09 -0.12 -0.03 -0.12 -0.02 0.03 -0.11 0.00 -0.01 13 1 0.30 -0.19 -0.10 -0.39 -0.06 0.06 -0.25 -0.12 -0.04 14 6 -0.08 -0.14 0.13 0.19 0.03 -0.01 0.09 0.04 0.11 15 1 -0.30 -0.07 0.21 0.47 0.08 -0.04 0.24 0.18 0.15 16 1 -0.02 -0.22 0.19 0.18 0.03 -0.01 0.12 -0.06 0.18 4 5 6 A B A Frequencies -- 281.1708 399.4710 454.0452 Red. masses -- 1.9496 1.9599 1.9495 Frc consts -- 0.0908 0.1843 0.2368 IR Inten -- 0.0096 5.1291 0.0372 Raman Activ -- 2.3040 10.8569 3.0322 Depolar (P) -- 0.5924 0.7500 0.1323 Depolar (U) -- 0.7440 0.8571 0.2337 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.01 0.09 0.02 -0.12 0.08 -0.05 -0.03 2 1 0.20 -0.07 -0.01 -0.05 -0.03 -0.16 0.30 -0.21 -0.13 3 1 -0.01 -0.16 0.12 0.12 0.08 -0.15 -0.01 -0.18 0.23 4 6 -0.05 0.07 -0.01 0.09 0.02 0.12 -0.08 0.05 -0.03 5 1 -0.20 0.07 -0.01 -0.05 -0.03 0.16 -0.30 0.21 -0.13 6 1 0.01 0.16 0.12 0.12 0.08 0.15 0.01 0.18 0.23 7 6 0.12 0.11 0.01 -0.04 -0.01 0.13 -0.01 -0.08 -0.10 8 1 0.43 0.15 0.05 -0.32 -0.15 0.13 0.05 -0.04 -0.10 9 6 0.01 0.10 -0.01 -0.02 0.00 -0.04 0.01 -0.09 0.09 10 1 0.23 0.13 0.01 -0.26 -0.19 -0.18 0.05 0.11 0.24 11 1 -0.30 0.05 -0.05 0.24 0.20 -0.10 -0.01 -0.31 0.20 12 6 -0.12 -0.11 0.01 -0.04 -0.01 -0.13 0.01 0.08 -0.10 13 1 -0.43 -0.15 0.05 -0.32 -0.15 -0.13 -0.05 0.04 -0.10 14 6 -0.01 -0.10 -0.01 -0.02 0.00 0.04 -0.01 0.09 0.09 15 1 0.30 -0.05 -0.05 0.24 0.20 0.10 0.01 0.31 0.20 16 1 -0.23 -0.13 0.01 -0.26 -0.19 0.18 -0.05 -0.11 0.24 7 8 9 B A B Frequencies -- 484.0413 692.4061 787.3748 Red. masses -- 1.7163 1.4709 1.6307 Frc consts -- 0.2369 0.4155 0.5956 IR Inten -- 1.5042 0.0072 30.0231 Raman Activ -- 5.3134 8.0170 8.4168 Depolar (P) -- 0.7500 0.4466 0.7500 Depolar (U) -- 0.8571 0.6174 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.02 -0.05 -0.03 0.02 0.07 0.04 -0.02 2 1 -0.20 0.28 0.09 0.12 -0.09 -0.02 -0.04 0.07 0.00 3 1 0.06 0.18 -0.30 -0.04 -0.02 0.22 0.20 0.24 -0.01 4 6 0.02 0.11 0.02 0.05 0.03 0.02 0.07 0.04 0.02 5 1 -0.20 0.28 -0.09 -0.12 0.09 -0.02 -0.04 0.07 0.00 6 1 0.06 0.18 0.30 0.04 0.02 0.22 0.20 0.24 0.01 7 6 0.02 -0.05 -0.08 0.12 0.04 -0.02 -0.13 -0.04 0.02 8 1 -0.14 -0.08 -0.09 -0.19 0.00 -0.07 0.14 -0.02 0.07 9 6 -0.01 -0.07 0.07 -0.02 0.02 -0.01 0.01 -0.02 0.01 10 1 -0.21 0.06 0.17 -0.51 -0.02 -0.03 0.51 0.03 0.05 11 1 0.16 -0.23 0.19 0.31 0.03 0.05 -0.27 -0.05 -0.04 12 6 0.02 -0.05 0.08 -0.12 -0.04 -0.02 -0.13 -0.04 -0.02 13 1 -0.14 -0.08 0.09 0.19 0.00 -0.07 0.14 -0.02 -0.07 14 6 -0.01 -0.07 -0.07 0.02 -0.02 -0.01 0.01 -0.02 -0.01 15 1 0.16 -0.23 -0.19 -0.31 -0.03 0.05 -0.27 -0.05 0.04 16 1 -0.21 0.06 -0.17 0.51 0.02 -0.03 0.51 0.03 -0.05 10 11 12 B A B Frequencies -- 871.9998 888.6022 1031.5457 Red. masses -- 1.8644 2.3675 1.5516 Frc consts -- 0.8353 1.1014 0.9728 IR Inten -- 7.0369 0.0157 3.6301 Raman Activ -- 1.1318 16.1566 0.5699 Depolar (P) -- 0.7500 0.1930 0.7500 Depolar (U) -- 0.8571 0.3236 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 0.02 -0.11 -0.04 0.16 -0.01 0.01 0.12 2 1 0.43 0.01 -0.07 -0.41 -0.14 0.10 -0.12 0.20 0.24 3 1 -0.23 -0.14 0.37 -0.05 0.04 -0.04 0.06 0.11 -0.08 4 6 -0.04 0.15 -0.02 0.11 0.04 0.16 -0.01 0.01 -0.12 5 1 0.43 0.01 0.07 0.41 0.14 0.10 -0.12 0.20 -0.24 6 1 -0.23 -0.14 -0.37 0.05 -0.04 -0.04 0.06 0.11 0.08 7 6 0.01 -0.04 0.07 -0.02 0.02 -0.14 0.01 -0.01 0.06 8 1 0.00 -0.16 0.13 0.06 -0.04 -0.09 0.01 0.20 -0.04 9 6 0.01 -0.08 0.02 0.00 0.05 -0.04 0.00 -0.03 0.07 10 1 0.01 -0.11 0.00 0.09 0.34 0.17 -0.01 -0.38 -0.19 11 1 -0.01 -0.07 0.01 -0.07 -0.24 0.10 0.01 0.32 -0.13 12 6 0.01 -0.04 -0.07 0.02 -0.02 -0.14 0.01 -0.01 -0.06 13 1 0.00 -0.16 -0.13 -0.06 0.04 -0.09 0.01 0.20 0.04 14 6 0.01 -0.08 -0.02 0.00 -0.05 -0.04 0.00 -0.03 -0.07 15 1 -0.01 -0.07 -0.01 0.07 0.24 0.10 0.01 0.32 0.13 16 1 0.01 -0.11 0.00 -0.09 -0.34 0.17 -0.01 -0.38 0.19 13 14 15 A A B Frequencies -- 1061.3327 1095.9124 1112.3203 Red. masses -- 2.8343 1.4610 1.2394 Frc consts -- 1.8811 1.0339 0.9035 IR Inten -- 0.8798 0.1391 152.8014 Raman Activ -- 11.4682 5.2077 0.0796 Depolar (P) -- 0.7020 0.2559 0.7500 Depolar (U) -- 0.8249 0.4075 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.23 0.08 0.13 -0.02 0.01 0.00 0.00 0.00 2 1 0.28 0.10 0.00 -0.08 0.23 0.17 0.00 -0.01 0.00 3 1 0.13 0.28 0.40 0.14 0.01 -0.29 -0.01 -0.01 0.01 4 6 -0.10 -0.23 0.08 -0.13 0.02 0.01 0.00 0.00 0.00 5 1 -0.28 -0.10 0.00 0.08 -0.23 0.17 0.00 -0.01 0.00 6 1 -0.13 -0.28 0.40 -0.14 -0.01 -0.29 -0.01 -0.01 -0.01 7 6 -0.01 0.02 -0.07 0.02 0.01 0.01 0.01 0.00 0.00 8 1 -0.05 0.12 -0.13 0.07 -0.21 0.13 0.22 0.04 0.02 9 6 -0.02 0.07 -0.03 0.03 0.01 -0.04 -0.10 -0.02 -0.01 10 1 0.03 0.18 0.04 -0.33 0.18 0.08 0.32 0.05 0.04 11 1 0.00 0.03 0.00 0.01 -0.25 0.09 0.57 0.09 0.07 12 6 0.01 -0.02 -0.07 -0.02 -0.01 0.01 0.01 0.00 0.00 13 1 0.05 -0.12 -0.13 -0.07 0.21 0.13 0.22 0.04 -0.02 14 6 0.02 -0.07 -0.03 -0.03 -0.01 -0.04 -0.10 -0.02 0.01 15 1 0.00 -0.03 0.00 -0.01 0.25 0.09 0.57 0.09 -0.07 16 1 -0.03 -0.18 0.04 0.33 -0.18 0.08 0.32 0.05 -0.04 16 17 18 A B A Frequencies -- 1112.9156 1165.0804 1180.5719 Red. masses -- 1.2491 1.1842 1.2208 Frc consts -- 0.9115 0.9471 1.0025 IR Inten -- 1.3446 3.8947 0.1912 Raman Activ -- 3.1394 0.2605 9.8028 Depolar (P) -- 0.7188 0.7500 0.6491 Depolar (U) -- 0.8364 0.8571 0.7872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 2 1 -0.01 -0.06 -0.04 0.04 0.04 0.02 -0.01 -0.06 -0.04 3 1 -0.03 -0.01 0.05 -0.06 -0.09 -0.08 -0.02 0.00 0.01 4 6 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 5 1 0.01 0.06 -0.04 0.04 0.04 -0.02 0.01 0.06 -0.04 6 1 0.03 0.01 0.05 -0.06 -0.09 0.08 0.02 0.00 0.01 7 6 -0.02 0.00 -0.01 0.07 0.01 0.00 -0.08 -0.01 -0.03 8 1 -0.21 0.02 -0.06 -0.53 -0.03 -0.11 0.55 0.15 0.02 9 6 0.10 0.02 0.02 -0.05 -0.01 0.01 0.04 0.01 0.02 10 1 -0.29 -0.10 -0.06 0.39 0.01 0.02 -0.32 -0.12 -0.07 11 1 -0.57 -0.04 -0.09 -0.14 0.05 -0.04 0.14 0.11 -0.01 12 6 0.02 0.00 -0.01 0.07 0.01 0.00 0.08 0.01 -0.03 13 1 0.21 -0.02 -0.06 -0.53 -0.03 0.11 -0.55 -0.15 0.02 14 6 -0.10 -0.02 0.02 -0.05 -0.01 -0.01 -0.04 -0.01 0.02 15 1 0.57 0.04 -0.09 -0.14 0.05 0.04 -0.14 -0.11 -0.01 16 1 0.29 0.10 -0.06 0.39 0.01 -0.02 0.32 0.12 -0.07 19 20 21 A B B Frequencies -- 1236.9444 1249.1227 1367.3786 Red. masses -- 1.7100 1.5833 1.2805 Frc consts -- 1.5415 1.4555 1.4106 IR Inten -- 2.5238 4.3565 1.2060 Raman Activ -- 11.5506 0.3710 2.4517 Depolar (P) -- 0.4594 0.7500 0.7500 Depolar (U) -- 0.6296 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.06 0.03 0.01 -0.10 -0.04 0.01 -0.04 2 1 -0.34 -0.13 0.00 0.19 0.06 -0.07 -0.10 -0.29 -0.23 3 1 0.17 0.06 -0.19 -0.21 -0.34 -0.15 0.19 0.35 0.32 4 6 -0.12 0.03 0.06 0.03 0.01 0.10 -0.04 0.01 0.04 5 1 0.34 0.13 0.00 0.19 0.06 0.07 -0.10 -0.29 0.23 6 1 -0.17 -0.06 -0.19 -0.21 -0.34 0.15 0.19 0.35 -0.32 7 6 0.06 0.01 -0.07 -0.05 -0.01 -0.09 0.03 0.02 -0.07 8 1 -0.10 0.21 -0.20 0.14 0.26 -0.19 -0.05 0.08 -0.11 9 6 -0.02 -0.03 0.06 0.01 0.00 0.06 0.00 -0.04 0.04 10 1 0.06 -0.28 -0.12 0.02 -0.21 -0.10 0.02 -0.20 -0.08 11 1 0.03 0.27 -0.09 -0.04 0.24 -0.09 0.01 0.08 -0.03 12 6 -0.06 -0.01 -0.07 -0.05 -0.01 0.09 0.03 0.02 0.07 13 1 0.10 -0.21 -0.20 0.14 0.26 0.19 -0.05 0.08 0.11 14 6 0.02 0.03 0.06 0.01 0.00 -0.06 0.00 -0.04 -0.04 15 1 -0.03 -0.27 -0.09 -0.04 0.24 0.09 0.01 0.08 0.03 16 1 -0.06 0.28 -0.12 0.02 -0.21 0.10 0.02 -0.20 0.08 22 23 24 A B A Frequencies -- 1414.1177 1461.9414 1463.4446 Red. masses -- 1.2284 1.2815 1.2238 Frc consts -- 1.4473 1.6138 1.5442 IR Inten -- 0.5985 0.2097 0.0000 Raman Activ -- 12.9936 0.6204 93.2012 Depolar (P) -- 0.7329 0.7500 0.4827 Depolar (U) -- 0.8458 0.8571 0.6511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 0.01 0.00 0.02 0.01 0.05 0.03 2 1 0.27 0.49 0.36 -0.04 -0.04 0.00 -0.02 0.02 0.01 3 1 -0.03 -0.01 -0.04 -0.01 -0.03 -0.02 -0.27 -0.37 -0.14 4 6 0.04 0.04 0.02 0.01 0.00 -0.02 -0.01 -0.05 0.03 5 1 -0.27 -0.49 0.36 -0.04 -0.04 0.00 0.02 -0.02 0.01 6 1 0.03 0.01 -0.04 -0.01 -0.03 0.02 0.27 0.37 -0.14 7 6 -0.01 0.01 -0.07 0.01 -0.02 -0.07 0.01 0.03 0.04 8 1 0.00 0.05 -0.09 0.08 -0.57 0.21 -0.05 0.42 -0.16 9 6 0.00 -0.02 0.03 -0.02 0.05 0.06 0.01 -0.05 -0.04 10 1 0.05 -0.15 -0.06 0.00 -0.02 0.00 -0.01 -0.02 -0.02 11 1 -0.03 0.05 -0.02 -0.04 0.31 -0.07 0.05 -0.23 0.06 12 6 0.01 -0.01 -0.07 0.01 -0.02 0.07 -0.01 -0.03 0.04 13 1 0.00 -0.05 -0.09 0.08 -0.57 -0.21 0.05 -0.42 -0.16 14 6 0.00 0.02 0.03 -0.02 0.05 -0.06 -0.01 0.05 -0.04 15 1 0.03 -0.05 -0.02 -0.04 0.31 0.07 -0.05 0.23 0.06 16 1 -0.05 0.15 -0.06 0.00 -0.02 0.00 0.01 0.02 -0.02 25 26 27 A B A Frequencies -- 1482.4046 1506.5875 1613.8212 Red. masses -- 1.2622 1.3125 1.1756 Frc consts -- 1.6343 1.7553 1.8039 IR Inten -- 0.2429 6.6998 0.2869 Raman Activ -- 4.9871 2.2382 38.1686 Depolar (P) -- 0.4997 0.7500 0.4506 Depolar (U) -- 0.6664 0.8571 0.6212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.02 -0.05 -0.06 -0.08 -0.01 -0.02 0.01 2 1 0.02 0.00 0.03 0.37 0.40 0.21 0.12 0.01 0.02 3 1 0.31 0.39 0.14 0.16 0.26 0.14 0.00 -0.01 -0.16 4 6 0.01 0.07 -0.02 -0.05 -0.06 0.08 0.01 0.02 0.01 5 1 -0.02 0.00 0.03 0.37 0.40 -0.21 -0.12 -0.01 0.02 6 1 -0.31 -0.39 0.14 0.16 0.26 -0.14 0.00 0.01 -0.16 7 6 -0.02 0.01 0.05 0.02 -0.02 0.00 0.01 -0.08 0.02 8 1 -0.02 0.39 -0.12 0.01 -0.01 -0.01 -0.02 0.18 -0.11 9 6 0.01 -0.03 -0.04 0.00 0.02 0.00 0.00 -0.02 -0.01 10 1 0.01 0.02 0.00 -0.04 0.09 0.05 -0.10 0.39 0.26 11 1 0.02 -0.21 0.05 0.01 0.11 -0.04 -0.04 0.36 -0.21 12 6 0.02 -0.01 0.05 0.02 -0.02 0.00 -0.01 0.08 0.02 13 1 0.02 -0.39 -0.12 0.01 -0.01 0.01 0.02 -0.18 -0.11 14 6 -0.01 0.03 -0.04 0.00 0.02 0.00 0.00 0.02 -0.01 15 1 -0.02 0.21 0.05 0.01 0.11 0.04 0.04 -0.36 -0.21 16 1 -0.01 -0.02 0.00 -0.04 0.09 -0.05 0.10 -0.39 0.26 28 29 30 B B A Frequencies -- 1618.1276 1650.6722 1651.5847 Red. masses -- 1.1796 1.0950 1.0990 Frc consts -- 1.8197 1.7579 1.7662 IR Inten -- 4.9232 10.8180 7.5707 Raman Activ -- 1.8233 17.6855 3.4083 Depolar (P) -- 0.7500 0.7500 0.6321 Depolar (U) -- 0.8571 0.8571 0.7746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.04 -0.01 -0.05 0.03 -0.02 -0.05 2 1 0.16 0.06 0.04 -0.38 0.27 0.15 -0.41 0.24 0.13 3 1 0.03 0.03 -0.13 -0.10 -0.18 0.44 -0.08 -0.15 0.45 4 6 -0.01 -0.03 0.00 0.04 -0.01 0.05 -0.03 0.02 -0.05 5 1 0.16 0.06 -0.04 -0.38 0.27 -0.15 0.41 -0.24 0.13 6 1 0.03 0.03 0.13 -0.10 -0.18 -0.44 0.08 0.15 0.45 7 6 -0.01 0.08 -0.02 0.00 0.02 0.00 -0.01 -0.02 0.01 8 1 0.02 -0.16 0.10 -0.01 -0.04 0.02 0.01 0.03 -0.01 9 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.10 -0.39 -0.26 0.02 -0.08 -0.05 -0.03 0.09 0.06 11 1 0.04 -0.36 0.21 0.00 -0.07 0.04 0.00 0.09 -0.05 12 6 -0.01 0.08 0.02 0.00 0.02 0.00 0.01 0.02 0.01 13 1 0.02 -0.16 -0.10 -0.01 -0.04 -0.02 -0.01 -0.03 -0.01 14 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.04 -0.36 -0.21 0.00 -0.07 -0.04 0.00 -0.09 -0.05 16 1 0.10 -0.39 0.26 0.02 -0.08 0.05 0.03 -0.09 0.06 31 32 33 A B B Frequencies -- 1855.2034 1856.2026 3201.2024 Red. masses -- 3.9810 4.0035 1.0576 Frc consts -- 8.0728 8.1271 6.3854 IR Inten -- 0.0629 14.0723 24.0441 Raman Activ -- 56.6185 1.4688 16.7084 Depolar (P) -- 0.1595 0.7500 0.7500 Depolar (U) -- 0.2752 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 -0.04 -0.01 -0.03 0.00 0.04 2 1 0.00 0.09 0.06 0.03 0.09 0.07 -0.02 0.29 -0.45 3 1 -0.04 -0.09 -0.07 -0.01 -0.06 -0.10 0.37 -0.26 0.01 4 6 -0.01 0.03 -0.01 0.00 -0.04 0.01 -0.03 0.00 -0.04 5 1 0.00 -0.09 0.06 0.03 0.09 -0.07 -0.02 0.29 0.45 6 1 0.04 0.09 -0.07 -0.01 -0.06 0.10 0.37 -0.26 -0.01 7 6 0.04 -0.26 0.02 -0.04 0.27 -0.02 0.00 0.00 0.00 8 1 0.00 0.17 -0.23 0.00 -0.17 0.23 0.00 0.00 -0.01 9 6 -0.04 0.25 0.00 0.04 -0.24 -0.01 0.00 0.00 0.00 10 1 0.05 -0.13 -0.31 -0.06 0.13 0.31 0.00 0.00 0.01 11 1 0.00 -0.23 0.30 0.00 0.22 -0.30 0.00 -0.01 -0.01 12 6 -0.04 0.26 0.02 -0.04 0.27 0.02 0.00 0.00 0.00 13 1 0.00 -0.17 -0.23 0.00 -0.17 -0.23 0.00 0.00 0.01 14 6 0.04 -0.25 0.00 0.04 -0.24 0.01 0.00 0.00 0.00 15 1 0.00 0.23 0.30 0.00 0.22 0.30 0.00 -0.01 0.01 16 1 -0.05 0.13 -0.31 -0.06 0.13 -0.31 0.00 0.00 -0.01 34 35 36 A A B Frequencies -- 3205.1982 3240.4688 3250.4520 Red. masses -- 1.0608 1.1002 1.1049 Frc consts -- 6.4208 6.8067 6.8778 IR Inten -- 17.1545 20.5605 27.7848 Raman Activ -- 151.5303 95.7409 34.6145 Depolar (P) -- 0.1392 0.5881 0.7500 Depolar (U) -- 0.2444 0.7406 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 -0.02 0.04 -0.04 -0.04 0.04 -0.03 2 1 -0.01 0.19 -0.28 0.01 -0.33 0.52 0.00 -0.24 0.38 3 1 0.51 -0.35 0.01 0.27 -0.18 -0.01 0.45 -0.29 0.00 4 6 0.04 -0.01 0.02 0.02 -0.04 -0.04 -0.04 0.04 0.03 5 1 0.01 -0.19 -0.28 -0.01 0.33 0.52 0.00 -0.24 -0.38 6 1 -0.51 0.35 0.01 -0.27 0.18 -0.01 0.45 -0.29 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 -0.01 -0.01 0.01 -0.03 -0.06 -0.02 0.04 0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 11 1 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.00 0.01 -0.01 -0.01 0.03 -0.06 -0.02 0.04 -0.08 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 37 38 39 B A B Frequencies -- 3306.3403 3308.1029 3320.8648 Red. masses -- 1.0619 1.0607 1.0924 Frc consts -- 6.8397 6.8392 7.0977 IR Inten -- 28.3340 4.4197 1.0089 Raman Activ -- 9.9074 117.5728 40.8681 Depolar (P) -- 0.7500 0.1123 0.7500 Depolar (U) -- 0.8571 0.2020 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.03 0.05 0.00 -0.02 0.03 0.00 0.02 -0.04 3 1 0.03 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.03 -0.05 0.00 0.02 0.03 0.00 0.02 0.04 6 1 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.03 0.00 7 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.01 -0.03 -0.04 8 1 0.06 -0.14 -0.29 -0.03 0.08 0.17 -0.11 0.26 0.53 9 6 -0.01 0.04 0.00 0.01 -0.05 -0.01 -0.01 0.02 0.02 10 1 0.00 -0.25 0.36 0.00 0.26 -0.37 0.00 -0.06 0.09 11 1 0.08 -0.20 -0.39 -0.09 0.23 0.44 0.06 -0.15 -0.30 12 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 -0.03 0.04 13 1 0.06 -0.14 0.29 0.03 -0.08 0.17 -0.11 0.26 -0.53 14 6 -0.01 0.04 0.00 -0.01 0.05 -0.01 -0.01 0.02 -0.02 15 1 0.08 -0.20 0.39 0.09 -0.23 0.44 0.06 -0.15 0.30 16 1 0.00 -0.25 -0.36 0.00 -0.26 -0.37 0.00 -0.06 -0.09 40 41 42 A B A Frequencies -- 3328.6937 3384.6693 3385.3652 Red. masses -- 1.0936 1.1139 1.1134 Frc consts -- 7.1391 7.5183 7.5183 IR Inten -- 11.3979 1.6643 43.3485 Raman Activ -- 115.0752 119.4985 25.7452 Depolar (P) -- 0.1424 0.7500 0.1160 Depolar (U) -- 0.2494 0.8571 0.2079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 3 1 0.03 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.02 0.04 0.00 0.01 0.02 0.00 -0.01 -0.02 6 1 -0.03 0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 7 6 0.01 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.01 0.01 8 1 -0.12 0.28 0.58 -0.03 0.06 0.12 0.03 -0.07 -0.14 9 6 0.00 0.01 0.02 0.01 0.01 -0.07 -0.01 -0.01 0.07 10 1 0.00 0.00 0.00 0.00 -0.32 0.44 0.00 0.32 -0.44 11 1 0.04 -0.12 -0.22 -0.08 0.20 0.36 0.07 -0.20 -0.36 12 6 -0.01 0.03 -0.05 0.00 -0.01 0.01 0.00 -0.01 0.01 13 1 0.12 -0.28 0.58 -0.03 0.06 -0.12 -0.03 0.07 -0.14 14 6 0.00 -0.01 0.02 0.01 0.01 0.07 0.01 0.01 0.07 15 1 -0.04 0.12 -0.22 -0.08 0.20 -0.36 -0.07 0.20 -0.36 16 1 0.00 0.00 0.00 0.00 -0.32 -0.44 0.00 -0.32 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 181.612961089.635581162.35141 X 0.22079 0.00000 0.97532 Y 0.97532 0.00000 -0.22079 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.47691 0.07949 0.07452 Rotational constants (GHZ): 9.93729 1.65628 1.55266 Zero-point vibrational energy 402300.4 (Joules/Mol) 96.15211 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.31 98.92 212.04 404.54 574.75 (Kelvin) 653.27 696.43 996.22 1132.86 1254.61 1278.50 1484.16 1527.02 1576.77 1600.38 1601.24 1676.29 1698.58 1779.68 1797.21 1967.35 2034.60 2103.40 2105.57 2132.85 2167.64 2321.93 2328.12 2374.95 2376.26 2669.22 2670.66 4605.81 4611.56 4662.31 4676.67 4757.08 4759.62 4777.98 4789.24 4869.78 4870.78 Zero-point correction= 0.153228 (Hartree/Particle) Thermal correction to Energy= 0.160123 Thermal correction to Enthalpy= 0.161067 Thermal correction to Gibbs Free Energy= 0.122443 Sum of electronic and zero-point Energies= -231.538302 Sum of electronic and thermal Energies= -231.531407 Sum of electronic and thermal Enthalpies= -231.530463 Sum of electronic and thermal Free Energies= -231.569088 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.479 23.250 81.292 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.556 Vibrational 98.701 17.289 16.606 Vibration 1 0.597 1.971 4.283 Vibration 2 0.598 1.969 4.189 Vibration 3 0.617 1.906 2.706 Vibration 4 0.681 1.708 1.527 Vibration 5 0.766 1.471 0.965 Vibration 6 0.812 1.352 0.784 Vibration 7 0.840 1.285 0.699 Q Log10(Q) Ln(Q) Total Bot 0.479030D-56 -56.319637 -129.680756 Total V=0 0.144634D+15 14.160270 32.605226 Vib (Bot) 0.190927D-68 -68.719133 -158.231652 Vib (Bot) 1 0.314809D+01 0.498048 1.146797 Vib (Bot) 2 0.300020D+01 0.477151 1.098680 Vib (Bot) 3 0.137692D+01 0.138907 0.319846 Vib (Bot) 4 0.683367D+00 -0.165346 -0.380723 Vib (Bot) 5 0.446354D+00 -0.350321 -0.806644 Vib (Bot) 6 0.376445D+00 -0.424298 -0.976983 Vib (Bot) 7 0.344322D+00 -0.463036 -1.066179 Vib (V=0) 0.576465D+02 1.760773 4.054330 Vib (V=0) 1 0.368755D+01 0.566738 1.304963 Vib (V=0) 2 0.354158D+01 0.549197 1.264574 Vib (V=0) 3 0.196489D+01 0.293338 0.675435 Vib (V=0) 4 0.134675D+01 0.129288 0.297696 Vib (V=0) 5 0.117025D+01 0.068278 0.157215 Vib (V=0) 6 0.112587D+01 0.051488 0.118554 Vib (V=0) 7 0.110709D+01 0.044183 0.101734 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.858419D+05 4.933699 11.360262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024336 0.000012853 0.000005413 2 1 -0.000001938 0.000000720 0.000007017 3 1 0.000000694 0.000001077 0.000000216 4 6 -0.000024336 -0.000012853 0.000005413 5 1 0.000001938 -0.000000720 0.000007017 6 1 -0.000000694 -0.000001077 0.000000216 7 6 0.000001013 0.000016106 -0.000008097 8 1 -0.000001449 0.000000216 -0.000003042 9 6 -0.000009513 -0.000016095 -0.000003759 10 1 0.000005927 0.000000256 0.000000715 11 1 0.000002994 0.000000516 0.000001538 12 6 -0.000001013 -0.000016106 -0.000008097 13 1 0.000001449 -0.000000216 -0.000003042 14 6 0.000009513 0.000016095 -0.000003759 15 1 -0.000002994 -0.000000516 0.000001538 16 1 -0.000005927 -0.000000256 0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024336 RMS 0.000008140 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000024( 1) 0.000013( 17) 0.000005( 33) 2 H -0.000002( 2) 0.000001( 18) 0.000007( 34) 3 H 0.000001( 3) 0.000001( 19) 0.000000( 35) 4 C -0.000024( 4) -0.000013( 20) 0.000005( 36) 5 H 0.000002( 5) -0.000001( 21) 0.000007( 37) 6 H -0.000001( 6) -0.000001( 22) 0.000000( 38) 7 C 0.000001( 7) 0.000016( 23) -0.000008( 39) 8 H -0.000001( 8) 0.000000( 24) -0.000003( 40) 9 C -0.000010( 9) -0.000016( 25) -0.000004( 41) 10 H 0.000006( 10) 0.000000( 26) 0.000001( 42) 11 H 0.000003( 11) 0.000001( 27) 0.000002( 43) 12 C -0.000001( 12) -0.000016( 28) -0.000008( 44) 13 H 0.000001( 13) 0.000000( 29) -0.000003( 45) 14 C 0.000010( 14) 0.000016( 30) -0.000004( 46) 15 H -0.000003( 15) -0.000001( 31) 0.000002( 47) 16 H -0.000006( 16) 0.000000( 32) 0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000024336 RMS 0.000008140 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 --- 0.00044 0.00045 0.00191 0.00610 0.01205 Eigenvalues --- 0.01607 0.01628 0.03358 0.03895 0.05534 Eigenvalues --- 0.05735 0.06128 0.06198 0.07544 0.07758 Eigenvalues --- 0.08986 0.10040 0.10505 0.11123 0.13276 Eigenvalues --- 0.16272 0.17044 0.19083 0.19414 0.21524 Eigenvalues --- 0.24787 0.28214 0.28860 0.35649 0.44394 Eigenvalues --- 0.54725 0.62887 0.71547 0.73135 0.81242 Eigenvalues --- 0.87706 0.89392 0.97333 1.06661 1.06719 Eigenvalues --- 1.69960 1.70033 Angle between quadratic step and forces= 78.40 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.15820 0.00002 0.00000 0.00010 0.00010 -1.15809 Y1 -0.90457 0.00001 0.00000 -0.00004 -0.00004 -0.90461 Z1 1.41268 0.00001 0.00000 0.00014 0.00014 1.41281 X2 -1.13908 0.00000 0.00000 0.00013 0.00014 -1.13894 Y2 -2.00055 0.00000 0.00000 -0.00010 -0.00010 -2.00065 Z2 3.14455 0.00001 0.00000 0.00011 0.00011 3.14467 X3 -2.86429 0.00000 0.00000 0.00003 0.00003 -2.86426 Y3 0.23333 0.00000 0.00000 -0.00013 -0.00014 0.23319 Z3 1.40360 0.00000 0.00000 0.00020 0.00020 1.40381 X4 1.15820 -0.00002 0.00000 -0.00010 -0.00010 1.15809 Y4 0.90457 -0.00001 0.00000 0.00004 0.00004 0.90461 Z4 1.41268 0.00001 0.00000 0.00014 0.00014 1.41281 X5 1.13908 0.00000 0.00000 -0.00013 -0.00014 1.13894 Y5 2.00055 0.00000 0.00000 0.00010 0.00010 2.00065 Z5 3.14455 0.00001 0.00000 0.00011 0.00011 3.14467 X6 2.86429 0.00000 0.00000 -0.00003 -0.00003 2.86426 Y6 -0.23333 0.00000 0.00000 0.00013 0.00014 -0.23319 Z6 1.40360 0.00000 0.00000 0.00020 0.00020 1.40381 X7 1.15820 0.00000 0.00000 -0.00008 -0.00009 1.15810 Y7 2.67006 0.00002 0.00000 -0.00007 -0.00007 2.67000 Z7 -0.82869 -0.00001 0.00000 0.00000 0.00000 -0.82869 X8 1.52461 0.00000 0.00000 -0.00011 -0.00012 1.52449 Y8 1.81658 0.00000 0.00000 -0.00018 -0.00018 1.81640 Z8 -2.63682 0.00000 0.00000 0.00004 0.00004 -2.63677 X9 0.72765 -0.00001 0.00000 -0.00003 -0.00005 0.72760 Y9 5.11639 -0.00002 0.00000 -0.00008 -0.00007 5.11632 Z9 -0.69202 0.00000 0.00000 -0.00014 -0.00014 -0.69216 X10 0.72327 0.00001 0.00000 0.00017 0.00015 0.72341 Y10 6.29684 0.00000 0.00000 -0.00014 -0.00014 6.29671 Z10 -2.34166 0.00000 0.00000 -0.00018 -0.00018 -2.34184 X11 0.36721 0.00000 0.00000 0.00007 0.00004 0.36725 Y11 6.04389 0.00000 0.00000 0.00004 0.00005 6.04393 Z11 1.07855 0.00000 0.00000 -0.00018 -0.00018 1.07837 X12 -1.15820 0.00000 0.00000 0.00008 0.00009 -1.15810 Y12 -2.67006 -0.00002 0.00000 0.00007 0.00007 -2.67000 Z12 -0.82869 -0.00001 0.00000 0.00000 0.00000 -0.82869 X13 -1.52461 0.00000 0.00000 0.00011 0.00012 -1.52449 Y13 -1.81658 0.00000 0.00000 0.00018 0.00018 -1.81640 Z13 -2.63682 0.00000 0.00000 0.00004 0.00004 -2.63677 X14 -0.72765 0.00001 0.00000 0.00003 0.00005 -0.72760 Y14 -5.11639 0.00002 0.00000 0.00008 0.00007 -5.11632 Z14 -0.69202 0.00000 0.00000 -0.00014 -0.00014 -0.69216 X15 -0.36721 0.00000 0.00000 -0.00007 -0.00004 -0.36725 Y15 -6.04389 0.00000 0.00000 -0.00004 -0.00005 -6.04393 Z15 1.07855 0.00000 0.00000 -0.00018 -0.00018 1.07837 X16 -0.72327 -0.00001 0.00000 -0.00017 -0.00015 -0.72341 Y16 -6.29684 0.00000 0.00000 0.00014 0.00014 -6.29671 Z16 -2.34166 0.00000 0.00000 -0.00018 -0.00018 -2.34184 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-4.626629D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|25-Nov-2015|0||# FREQ RHF/3-2 1G GEOM=CONNECTIVITY||Title Card Required||0,1|C,-0.61289064,-0.478675 69,0.7475558374|H,-0.60277451,-1.05864441,1.6640255574|H,-1.51571442,0 .12347344,0.7427538374|C,0.61289064,0.47867569,0.7475558374|H,0.602774 51,1.05864441,1.6640255574|H,1.51571442,-0.12347344,0.7427538374|C,0.6 1289064,1.412937,-0.4385233726|H,0.8067908,0.96129191,-1.3953434626|C, 0.38505628,2.70747764,-0.3662037326|H,0.38273737,3.33214633,-1.2391525 126|H,0.19431904,3.19828688,0.5707441874|C,-0.61289064,-1.412937,-0.43 85233726|H,-0.8067908,-0.96129191,-1.3953434626|C,-0.38505628,-2.70747 764,-0.3662037326|H,-0.19431904,-3.19828688,0.5707441874|H,-0.38273737 ,-3.33214633,-1.2391525126||Version=IA32W-G03RevC.01|State=1-A|HF=-231 .6915304|RMSD=4.925e-009|RMSF=8.140e-006|Dipole=0.,0.,0.0503808|Dipole Deriv=0.1505324,-0.0145266,-0.0335125,-0.014899,0.0608319,-0.0210683,- 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Nov 25 03:04:14 2015.