Entering Link 1 = C:\G03W\l1.exe PID= 972. 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 20-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Optimisation of Chair and boat structures\QST2_vibratios_BOAT_OPT.chk ---------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17835 -1.06999 1.20637 C -0.41394 -1.38977 0. C 0.17835 -1.06999 -1.20637 C 0.17835 1.06997 -1.20638 C -0.41389 1.38978 0. C 0.17835 1.06997 1.20638 H -0.34022 -1.27621 2.12391 H -1.47569 -1.56662 0. H -1.47556 1.56708 0. H 1.24969 1.09602 1.28095 H -0.34025 1.27621 2.1239 H 1.24969 -1.09613 1.28089 H -0.34022 -1.27621 -2.12391 H 1.24969 -1.09613 -1.28089 H 1.24969 1.09602 -1.28095 H -0.34025 1.27621 -2.1239 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 0.178352 -1.069992 1.206369 2 6 0 -0.413941 -1.389770 0.000000 3 6 0 0.178352 -1.069992 -1.206369 4 6 0 0.178352 1.069969 -1.206379 5 6 0 -0.413893 1.389778 0.000000 6 6 0 0.178352 1.069969 1.206379 7 1 0 -0.340221 -1.276208 2.123914 8 1 0 -1.475687 -1.566623 0.000000 9 1 0 -1.475559 1.567080 0.000000 10 1 0 1.249687 1.096018 1.280948 11 1 0 -0.340251 1.276205 2.123902 12 1 0 1.249688 -1.096131 1.280891 13 1 0 -0.340221 -1.276208 -2.123914 14 1 0 1.249688 -1.096131 -1.280891 15 1 0 1.249687 1.096018 -1.280948 16 1 0 -0.340251 1.276205 -2.123902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412738 1.381447 0.000000 4 C 3.225025 2.802941 2.139961 0.000000 5 C 2.802954 2.779548 2.802954 1.381442 0.000000 6 C 2.139961 2.802941 3.225025 2.412758 1.381442 7 H 1.073933 2.128225 3.376719 4.106619 3.409387 8 H 2.106612 1.076374 2.106612 3.338085 3.141292 9 H 3.338397 3.141655 3.338397 2.106630 1.076369 10 H 2.417627 3.253864 3.467867 2.708363 2.120052 11 H 2.572053 3.409371 4.106616 3.376722 2.128211 12 H 1.074243 2.120039 2.708303 3.467890 3.253910 13 H 3.376719 2.128225 1.073933 2.572029 3.409387 14 H 2.708303 2.120039 1.074243 2.417706 3.253910 15 H 3.467867 3.253864 2.417627 1.074243 2.120052 16 H 4.106616 3.409371 2.572053 1.073932 2.128211 6 7 8 9 10 6 C 0.000000 7 H 2.572029 0.000000 8 H 3.338085 2.425827 0.000000 9 H 2.106630 3.726163 3.133703 0.000000 10 H 1.074243 2.977559 4.019720 3.047900 0.000000 11 H 1.073932 2.552413 3.725835 2.425797 1.808574 12 H 2.417706 1.808570 3.047903 4.019993 2.192149 13 H 4.106619 4.247828 2.425827 3.726163 4.443911 14 H 3.467890 3.762039 3.047903 4.019993 3.371726 15 H 2.708363 4.443911 4.019720 3.047900 2.561896 16 H 3.376722 4.955679 3.725835 2.425797 3.762097 11 12 13 14 15 11 H 0.000000 12 H 2.977676 0.000000 13 H 4.955679 3.762039 0.000000 14 H 4.443928 2.561782 1.808570 0.000000 15 H 3.762097 3.371726 2.977559 2.192149 0.000000 16 H 4.247804 4.443928 2.552413 2.977676 1.808574 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178352 -1.069992 1.206369 2 6 0 -0.413941 -1.389770 0.000000 3 6 0 0.178352 -1.069992 -1.206369 4 6 0 0.178352 1.069969 -1.206379 5 6 0 -0.413893 1.389778 0.000000 6 6 0 0.178352 1.069969 1.206379 7 1 0 -0.340221 -1.276208 2.123914 8 1 0 -1.475687 -1.566623 0.000000 9 1 0 -1.475559 1.567080 0.000000 10 1 0 1.249687 1.096018 1.280948 11 1 0 -0.340251 1.276205 2.123902 12 1 0 1.249688 -1.096131 1.280891 13 1 0 -0.340221 -1.276208 -2.123914 14 1 0 1.249688 -1.096131 -1.280891 15 1 0 1.249687 1.096018 -1.280948 16 1 0 -0.340251 1.276205 -2.123902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349783 3.7588514 2.3802519 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" 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 228.8338033443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 1.92D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") 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= 4895620. SCF Done: E(RHF) = -231.602802477 A.U. after 11 cycles Convg = 0.2210D-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= 4652246. 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= 4.43D-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= 4652438. There are 33 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 33 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 228 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03910 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52287 -0.50444 -0.48522 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29215 Alpha virt. eigenvalues -- 0.14563 0.17068 0.26438 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35699 0.37637 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48105 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09473 1.12985 1.16180 1.18650 Alpha virt. eigenvalues -- 1.25692 1.25783 1.31744 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37361 1.40833 1.41338 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47397 1.61231 1.78587 Alpha virt. eigenvalues -- 1.84852 1.86659 1.97390 2.11066 2.63471 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342148 0.439238 -0.105816 -0.020012 -0.032995 0.081168 2 C 0.439238 5.281954 0.439238 -0.032996 -0.086040 -0.032996 3 C -0.105816 0.439238 5.342148 0.081168 -0.032995 -0.020012 4 C -0.020012 -0.032996 0.081168 5.342134 0.439233 -0.105808 5 C -0.032995 -0.086040 -0.032995 0.439233 5.281980 0.439233 6 C 0.081168 -0.032996 -0.020012 -0.105808 0.439233 5.342134 7 H 0.392459 -0.044217 0.003247 0.000120 0.000416 -0.009495 8 H -0.043476 0.407752 -0.043476 0.000475 -0.000292 0.000475 9 H 0.000474 -0.000293 0.000474 -0.043467 0.407754 -0.043467 10 H -0.016287 -0.000075 0.000333 0.000910 -0.054307 0.395190 11 H -0.009493 0.000417 0.000120 0.003246 -0.044220 0.392459 12 H 0.395184 -0.054308 0.000908 0.000333 -0.000074 -0.016283 13 H 0.003247 -0.044217 0.392459 -0.009495 0.000416 0.000120 14 H 0.000908 -0.054308 0.395184 -0.016283 -0.000074 0.000333 15 H 0.000333 -0.000075 -0.016287 0.395190 -0.054307 0.000910 16 H 0.000120 0.000417 -0.009493 0.392459 -0.044220 0.003246 7 8 9 10 11 12 1 C 0.392459 -0.043476 0.000474 -0.016287 -0.009493 0.395184 2 C -0.044217 0.407752 -0.000293 -0.000075 0.000417 -0.054308 3 C 0.003247 -0.043476 0.000474 0.000333 0.000120 0.000908 4 C 0.000120 0.000475 -0.043467 0.000910 0.003246 0.000333 5 C 0.000416 -0.000292 0.407754 -0.054307 -0.044220 -0.000074 6 C -0.009495 0.000475 -0.043467 0.395190 0.392459 -0.016283 7 H 0.468323 -0.002369 -0.000007 0.000226 -0.000081 -0.023487 8 H -0.002369 0.469773 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469744 0.002374 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477433 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023485 0.468326 0.000226 12 H -0.023487 0.002374 -0.000006 -0.001575 0.000226 0.477445 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000908 0.000333 0.000120 2 C -0.044217 -0.054308 -0.000075 0.000417 3 C 0.392459 0.395184 -0.016287 -0.009493 4 C -0.009495 -0.016283 0.395190 0.392459 5 C 0.000416 -0.000074 -0.054307 -0.044220 6 C 0.000120 0.000333 0.000910 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468323 -0.023487 0.000226 -0.000081 14 H -0.023487 0.477445 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477433 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468326 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219489 3 C -0.427201 4 C -0.427207 5 C -0.219508 6 C -0.427207 7 H 0.214956 8 H 0.208743 9 H 0.208756 10 H 0.217629 11 H 0.214953 12 H 0.217619 13 H 0.214956 14 H 0.217619 15 H 0.217629 16 H 0.214953 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 C -0.010745 3 C 0.005374 4 C 0.005374 5 C -0.010752 6 C 0.005374 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 0.064399 2 C -0.168928 3 C 0.064399 4 C 0.064358 5 C -0.168873 6 C 0.064358 7 H 0.004942 8 H 0.022896 9 H 0.022896 10 H 0.003689 11 H 0.004938 12 H 0.003678 13 H 0.004942 14 H 0.003678 15 H 0.003689 16 H 0.004938 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073018 2 C -0.146032 3 C 0.073018 4 C 0.072986 5 C -0.145977 6 C 0.072986 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): = 587.7848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.0002 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1434 YY= -44.8246 ZZ= -35.7142 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7506 YY= -5.9305 ZZ= 3.1799 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4124 YYY= 0.0027 ZZZ= 0.0000 XYY= -2.2466 XXY= 0.0007 XXZ= 0.0000 XZZ= -1.4207 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1415 YYYY= -435.1718 ZZZZ= -307.7608 XXXY= -0.0005 XXXZ= 0.0000 YYYX= -0.0053 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.9997 XXZZ= -68.2327 YYZZ= -116.4693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.288338033443D+02 E-N=-9.960131775521D+02 KE= 2.312136816701D+02 Symmetry A' KE= 1.504207959064D+02 Symmetry A" KE= 8.079288576373D+01 Exact polarizability: 50.335 -0.002 63.745 0.000 0.000 74.236 Approx polarizability: 47.596 -0.001 59.558 0.000 0.000 74.157 Full mass-weighted force constant matrix: Low frequencies --- -839.9594 -2.6685 -1.1733 0.0007 0.0010 0.0014 Low frequencies --- 0.3345 155.2571 382.0176 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3272267 6.2472378 1.1570669 Diagonal vibrational hyperpolarizability: -0.5165342 -0.0142343 -0.0000012 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- -839.9594 155.2571 382.0176 Red. masses -- 8.4548 2.2249 5.3909 Frc consts -- 3.5145 0.0316 0.4635 IR Inten -- 1.6206 0.0000 0.0610 Raman Activ -- 27.0114 0.1941 42.0829 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.40 0.06 0.16 0.01 -0.04 0.00 0.29 -0.01 2 6 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 3 6 -0.03 -0.40 0.06 -0.16 -0.01 -0.04 0.00 0.29 0.01 4 6 -0.03 0.40 0.06 0.16 -0.01 0.04 0.00 -0.29 0.01 5 6 0.00 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 6 6 0.03 -0.40 0.06 -0.16 0.01 0.04 0.00 -0.29 -0.01 7 1 0.03 0.02 -0.01 0.33 -0.05 0.04 -0.01 0.28 -0.02 8 1 0.00 0.00 -0.05 0.00 0.00 0.19 -0.03 0.36 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 -0.19 -0.03 -0.36 0.00 10 1 0.03 0.27 0.06 -0.17 0.12 0.22 0.00 -0.08 0.00 11 1 0.03 -0.02 -0.01 -0.33 -0.05 -0.04 -0.01 -0.28 -0.02 12 1 0.03 -0.27 0.06 0.17 0.12 -0.22 0.00 0.08 0.00 13 1 -0.03 -0.02 -0.01 -0.33 0.05 0.04 -0.01 0.28 0.02 14 1 -0.03 0.27 0.06 -0.17 -0.12 -0.22 0.00 0.08 0.00 15 1 -0.03 -0.27 0.06 0.17 -0.12 0.22 0.00 -0.08 0.00 16 1 -0.03 0.02 -0.01 0.33 0.05 -0.04 -0.01 -0.28 0.02 4 5 6 A" A' A' Frequencies -- 395.2275 441.8549 459.2723 Red. masses -- 4.5463 2.1412 2.1543 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2159 0.0049 Raman Activ -- 21.0812 18.1830 1.7884 Depolar (P) -- 0.7500 0.7500 0.1173 Depolar (U) -- 0.8571 0.8571 0.2099 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.21 0.16 0.09 -0.08 0.00 0.05 -0.07 -0.04 2 6 0.00 0.00 0.14 -0.01 0.15 0.00 -0.12 0.14 0.00 3 6 -0.04 0.21 0.16 0.09 -0.08 0.00 0.05 -0.07 0.04 4 6 0.04 0.21 -0.16 -0.09 -0.08 0.00 0.05 0.07 0.05 5 6 0.00 0.00 -0.14 0.01 0.15 0.00 -0.12 -0.14 0.00 6 6 -0.04 -0.21 -0.16 -0.09 -0.08 0.00 0.05 0.07 -0.05 7 1 0.04 -0.23 0.16 0.09 -0.04 0.00 0.13 0.03 0.02 8 1 0.00 0.00 0.17 -0.07 0.54 0.00 -0.17 0.48 0.00 9 1 0.00 0.00 -0.17 0.07 0.54 0.00 -0.18 -0.47 0.00 10 1 -0.04 -0.22 -0.17 -0.09 -0.24 0.06 0.06 0.18 -0.21 11 1 -0.04 -0.23 -0.16 -0.09 -0.04 0.00 0.14 -0.03 0.02 12 1 0.04 -0.22 0.17 0.09 -0.24 -0.06 0.06 -0.18 -0.19 13 1 -0.04 0.23 0.16 0.09 -0.04 0.00 0.13 0.03 -0.02 14 1 -0.04 0.22 0.17 0.09 -0.24 0.06 0.06 -0.18 0.19 15 1 0.04 0.22 -0.17 -0.09 -0.24 -0.06 0.06 0.18 0.21 16 1 0.04 0.23 -0.16 -0.09 -0.04 0.00 0.14 -0.03 -0.02 7 8 9 A' A' A' Frequencies -- 459.7790 494.2144 858.4993 Red. masses -- 1.7181 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7687 0.0412 0.1257 Raman Activ -- 0.6423 8.2013 5.1421 Depolar (P) -- 0.7483 0.1989 0.7301 Depolar (U) -- 0.8561 0.3318 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.09 -0.02 -0.05 0.09 -0.01 0.00 0.03 2 6 0.12 0.03 0.00 0.08 0.10 0.00 0.00 0.13 0.00 3 6 -0.03 -0.01 -0.09 -0.02 -0.05 -0.09 -0.01 0.00 -0.03 4 6 0.03 -0.02 0.09 -0.02 0.05 -0.09 -0.01 0.00 -0.03 5 6 -0.12 0.03 0.00 0.08 -0.10 0.00 0.00 -0.13 0.00 6 6 0.03 -0.02 -0.09 -0.02 0.05 0.09 -0.01 0.00 0.03 7 1 -0.28 0.03 -0.04 -0.25 0.01 -0.03 0.13 -0.38 0.03 8 1 0.10 0.12 0.00 0.04 0.31 0.00 0.07 -0.23 0.00 9 1 -0.10 0.14 0.00 0.04 -0.31 0.00 0.07 0.23 0.00 10 1 0.05 -0.09 -0.36 -0.04 0.12 0.32 0.00 -0.21 -0.08 11 1 0.27 0.03 0.04 -0.25 -0.01 -0.03 0.13 0.38 0.03 12 1 -0.05 -0.09 0.37 -0.04 -0.12 0.32 0.00 0.21 -0.08 13 1 -0.28 0.03 0.04 -0.25 0.01 0.03 0.13 -0.38 -0.03 14 1 -0.05 -0.09 -0.37 -0.04 -0.12 -0.32 0.00 0.21 0.08 15 1 0.05 -0.09 0.36 -0.04 0.12 -0.32 0.00 -0.21 0.08 16 1 0.27 0.03 -0.04 -0.25 -0.01 0.03 0.13 0.38 -0.03 10 11 12 A" A' A" Frequencies -- 865.4785 872.0810 886.0506 Red. masses -- 1.2602 1.4578 1.0882 Frc consts -- 0.5562 0.6532 0.5033 IR Inten -- 15.9178 71.8325 7.3789 Raman Activ -- 1.1366 6.2467 0.6239 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 -0.02 -0.03 0.03 -0.03 0.01 0.02 2 6 0.00 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 3 6 -0.03 0.04 0.03 -0.02 -0.03 -0.03 0.03 -0.01 0.02 4 6 -0.03 -0.04 0.03 0.02 -0.03 0.03 0.03 0.01 0.02 5 6 0.00 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 6 6 0.03 0.04 0.03 0.02 -0.03 -0.03 -0.03 -0.01 0.02 7 1 -0.04 -0.29 -0.06 0.04 -0.38 -0.01 0.20 -0.37 0.07 8 1 0.00 0.00 -0.06 0.09 -0.39 0.00 0.00 0.00 -0.09 9 1 0.00 0.00 -0.06 -0.09 -0.39 0.00 0.00 0.00 -0.09 10 1 0.03 0.37 0.12 0.02 0.12 0.02 -0.02 -0.18 -0.18 11 1 -0.04 0.29 -0.06 -0.04 -0.38 0.01 0.20 0.37 0.07 12 1 0.03 -0.37 0.12 -0.02 0.12 -0.02 -0.02 0.18 -0.18 13 1 0.04 0.29 -0.06 0.04 -0.38 0.01 -0.20 0.37 0.07 14 1 -0.03 0.37 0.12 -0.02 0.12 0.02 0.02 -0.18 -0.18 15 1 -0.03 -0.37 0.12 0.02 0.12 -0.02 0.02 0.18 -0.18 16 1 0.04 -0.29 -0.06 -0.04 -0.38 -0.01 -0.20 -0.37 0.07 13 14 15 A" A" A' Frequencies -- 981.2407 1085.2280 1105.8238 Red. masses -- 1.2295 1.0423 1.8281 Frc consts -- 0.6975 0.7232 1.3171 IR Inten -- 0.0000 0.0000 2.6545 Raman Activ -- 0.7806 3.8313 7.1489 Depolar (P) -- 0.7500 0.7500 0.0478 Depolar (U) -- 0.8571 0.8571 0.0912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.03 0.02 0.01 -0.01 0.01 -0.04 -0.11 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.11 0.00 3 6 0.07 0.00 0.03 -0.02 -0.01 -0.01 0.01 -0.04 0.11 4 6 -0.07 0.00 -0.03 0.02 -0.01 0.01 0.01 0.04 0.11 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.11 0.00 6 6 0.07 0.00 -0.03 -0.02 0.01 0.01 0.01 0.04 -0.11 7 1 0.19 -0.27 0.11 -0.14 -0.25 -0.15 -0.23 0.18 -0.20 8 1 0.00 0.00 -0.14 0.00 0.00 0.19 0.11 -0.41 0.00 9 1 0.00 0.00 0.14 0.00 0.00 -0.19 0.11 0.41 0.00 10 1 0.04 0.27 0.20 -0.01 0.24 -0.26 -0.01 -0.09 0.07 11 1 -0.19 -0.27 -0.11 0.14 -0.25 0.15 -0.23 -0.18 -0.20 12 1 -0.04 0.27 -0.20 0.01 0.24 0.26 -0.01 0.09 0.07 13 1 -0.19 0.27 0.11 0.14 0.25 -0.15 -0.23 0.18 0.20 14 1 0.04 -0.27 -0.20 -0.01 -0.24 0.26 -0.01 0.09 -0.07 15 1 -0.04 -0.27 0.20 0.01 -0.24 -0.26 -0.01 -0.09 -0.07 16 1 0.19 0.27 -0.11 -0.14 0.25 0.15 -0.23 -0.18 0.20 16 17 18 A" A' A' Frequencies -- 1119.2989 1131.1287 1160.7050 Red. masses -- 1.0766 1.9132 1.2594 Frc consts -- 0.7947 1.4422 0.9997 IR Inten -- 0.2042 26.4695 0.1535 Raman Activ -- 0.0001 0.1132 19.2997 Depolar (P) -- 0.7500 0.7500 0.3201 Depolar (U) -- 0.8571 0.8571 0.4849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.01 -0.01 0.14 0.00 -0.03 0.06 2 6 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.02 0.03 0.00 3 6 0.03 0.01 0.02 -0.01 -0.01 -0.14 0.00 -0.03 -0.06 4 6 0.03 -0.01 0.02 0.01 -0.01 0.14 0.00 0.03 -0.06 5 6 0.00 0.00 0.00 0.03 -0.03 0.00 -0.02 -0.03 0.00 6 6 -0.03 0.01 0.02 0.01 -0.01 -0.14 0.00 0.03 0.06 7 1 0.15 0.19 0.17 0.27 0.05 0.32 0.10 0.36 0.20 8 1 0.00 0.00 -0.26 -0.07 0.18 0.00 0.00 -0.13 0.00 9 1 0.00 0.00 -0.26 0.07 0.18 0.00 0.00 0.13 0.00 10 1 -0.01 0.25 -0.25 -0.01 0.17 0.08 0.01 -0.24 -0.03 11 1 0.15 -0.19 0.17 -0.27 0.05 -0.32 0.10 -0.36 0.20 12 1 -0.01 -0.25 -0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 13 1 -0.15 -0.19 0.17 0.27 0.05 -0.32 0.10 0.36 -0.20 14 1 0.01 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 15 1 0.01 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 16 1 -0.15 0.19 0.17 -0.27 0.05 0.32 0.10 -0.36 -0.20 19 20 21 A' A' A" Frequencies -- 1162.5812 1188.2525 1198.1778 Red. masses -- 1.2211 1.2188 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5064 0.0000 0.0000 Raman Activ -- 2.9757 5.4145 6.9377 Depolar (P) -- 0.7500 0.1500 0.7500 Depolar (U) -- 0.8571 0.2608 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.02 -0.04 0.00 -0.07 -0.01 2 6 0.04 -0.06 0.00 0.05 -0.03 0.00 0.00 0.00 -0.01 3 6 -0.03 0.03 0.02 -0.02 -0.02 0.04 0.00 0.07 -0.01 4 6 0.03 0.03 -0.02 -0.02 0.02 0.04 0.00 0.07 0.01 5 6 -0.04 -0.06 0.00 0.05 0.03 0.00 0.00 0.00 0.01 6 6 0.03 0.03 0.02 -0.02 0.02 -0.04 0.00 -0.07 0.01 7 1 0.02 -0.35 -0.07 -0.02 -0.03 -0.05 -0.04 0.33 0.05 8 1 -0.05 0.46 0.00 -0.03 0.44 0.00 0.00 0.00 -0.02 9 1 0.05 0.46 0.00 -0.03 -0.44 0.00 0.00 0.00 0.02 10 1 0.03 0.09 0.02 -0.03 -0.38 -0.02 0.00 0.36 -0.02 11 1 -0.02 -0.35 0.07 -0.02 0.03 -0.05 0.04 0.33 -0.05 12 1 -0.03 0.09 -0.02 -0.03 0.38 -0.02 0.00 0.36 0.02 13 1 0.02 -0.35 0.07 -0.02 -0.03 0.05 0.04 -0.33 0.05 14 1 -0.03 0.09 0.02 -0.03 0.38 0.02 0.00 -0.36 0.02 15 1 0.03 0.09 -0.02 -0.03 -0.38 0.02 0.00 -0.36 -0.02 16 1 -0.02 -0.35 -0.07 -0.02 0.03 0.05 -0.04 -0.33 -0.05 22 23 24 A' A" A' Frequencies -- 1218.4992 1396.5550 1403.1265 Red. masses -- 1.2706 1.4488 2.0930 Frc consts -- 1.1115 1.6648 2.4278 IR Inten -- 20.3825 3.5375 2.1066 Raman Activ -- 3.2423 7.0426 2.6137 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 0.00 0.07 0.03 -0.05 0.02 -0.05 0.09 0.03 0.02 2 6 0.00 -0.02 0.00 0.00 0.00 0.10 -0.17 -0.04 0.00 3 6 0.00 0.07 -0.03 0.05 -0.02 -0.05 0.09 0.03 -0.02 4 6 0.00 0.07 0.03 0.05 0.02 -0.05 -0.09 0.03 0.02 5 6 0.00 -0.02 0.00 0.00 0.00 0.10 0.17 -0.04 0.00 6 6 0.00 0.07 -0.03 -0.05 -0.02 -0.05 -0.09 0.03 -0.02 7 1 0.09 -0.13 0.05 -0.06 -0.11 -0.08 -0.04 -0.15 -0.07 8 1 0.02 -0.15 0.00 0.00 0.00 0.50 -0.18 -0.04 0.00 9 1 -0.02 -0.15 0.00 0.00 0.00 0.50 0.18 -0.04 0.00 10 1 -0.01 -0.45 0.06 -0.05 0.23 -0.20 -0.07 0.06 -0.41 11 1 -0.09 -0.13 -0.05 -0.06 0.11 -0.08 0.04 -0.15 0.07 12 1 0.01 -0.45 -0.06 -0.05 -0.23 -0.20 0.07 0.06 0.41 13 1 0.09 -0.13 -0.05 0.06 0.11 -0.08 -0.04 -0.15 0.07 14 1 0.01 -0.45 0.06 0.05 0.23 -0.20 0.07 0.06 -0.41 15 1 -0.01 -0.45 -0.06 0.05 -0.23 -0.20 -0.07 0.06 0.41 16 1 -0.09 -0.13 0.05 0.06 -0.11 -0.08 0.04 -0.15 -0.07 25 26 27 A' A" A" Frequencies -- 1417.6817 1423.5973 1583.0143 Red. masses -- 1.8759 1.3468 1.3352 Frc consts -- 2.2213 1.6082 1.9713 IR Inten -- 0.1059 0.0000 10.4129 Raman Activ -- 9.9378 8.8650 0.0174 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 -0.06 -0.02 -0.04 0.03 0.02 -0.01 2 6 -0.15 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.11 3 6 0.08 0.01 -0.01 0.06 0.02 -0.04 -0.03 -0.02 -0.01 4 6 0.08 -0.01 -0.01 -0.06 0.02 0.04 -0.03 0.02 -0.01 5 6 -0.15 0.03 0.00 0.00 0.00 -0.07 0.00 0.00 0.11 6 6 0.08 -0.01 0.01 0.06 -0.02 0.04 0.03 -0.02 -0.01 7 1 -0.06 -0.10 -0.08 -0.06 0.01 -0.05 -0.24 -0.08 -0.19 8 1 -0.17 -0.02 0.00 0.00 0.00 0.62 0.00 0.00 -0.49 9 1 -0.17 0.02 0.00 0.00 0.00 -0.62 0.00 0.00 -0.49 10 1 0.06 -0.20 0.39 0.05 -0.02 0.19 0.03 -0.01 -0.15 11 1 -0.06 0.10 -0.08 0.06 0.01 0.05 -0.24 0.08 -0.19 12 1 0.06 0.20 0.39 -0.05 -0.02 -0.19 0.03 0.01 -0.15 13 1 -0.06 -0.10 0.08 0.06 -0.01 -0.05 0.24 0.08 -0.19 14 1 0.06 0.20 -0.39 0.05 0.02 -0.19 -0.03 -0.01 -0.15 15 1 0.06 -0.20 -0.39 -0.05 0.02 0.19 -0.03 0.01 -0.15 16 1 -0.06 0.10 0.08 -0.06 -0.01 0.05 0.24 -0.08 -0.19 28 29 30 A" A' A" Frequencies -- 1599.7580 1671.4574 1687.1000 Red. masses -- 1.1983 1.2691 1.5068 Frc consts -- 1.8068 2.0889 2.5268 IR Inten -- 0.0000 0.5769 0.0556 Raman Activ -- 9.3325 3.5406 23.4369 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 0.00 0.01 -0.04 -0.01 -0.06 0.02 -0.02 0.07 2 6 0.00 0.00 0.08 0.03 0.02 0.00 0.00 0.00 -0.10 3 6 -0.03 0.00 0.01 -0.04 -0.01 0.06 -0.02 0.02 0.07 4 6 0.03 0.00 -0.01 0.04 -0.01 -0.06 -0.02 -0.02 0.07 5 6 0.00 0.00 -0.08 -0.03 0.02 0.00 0.00 0.00 -0.10 6 6 -0.03 0.00 -0.01 0.04 -0.01 0.06 0.02 0.02 0.07 7 1 -0.30 -0.03 -0.19 0.33 0.03 0.16 -0.27 0.06 -0.08 8 1 0.00 0.00 -0.29 0.04 0.00 0.00 0.00 0.00 0.24 9 1 0.00 0.00 0.29 -0.04 0.00 0.00 0.00 0.00 0.24 10 1 -0.04 0.05 0.26 0.06 -0.04 -0.32 0.05 -0.09 -0.34 11 1 0.30 -0.03 0.19 -0.33 0.03 -0.16 -0.27 -0.06 -0.08 12 1 0.04 0.05 -0.26 -0.06 -0.04 0.32 0.05 0.09 -0.34 13 1 0.30 0.03 -0.19 0.33 0.03 -0.16 0.27 -0.06 -0.08 14 1 -0.04 -0.05 -0.26 -0.06 -0.04 -0.32 -0.05 -0.09 -0.34 15 1 0.04 -0.05 0.26 0.06 -0.04 0.32 -0.05 0.09 -0.34 16 1 -0.30 0.03 0.19 -0.33 0.03 0.16 0.27 0.06 -0.08 31 32 33 A' A" A' Frequencies -- 1687.1753 1747.5856 3302.0228 Red. masses -- 1.2401 2.8545 1.0710 Frc consts -- 2.0798 5.1363 6.8801 IR Inten -- 8.4719 0.0000 0.4015 Raman Activ -- 10.5264 22.2264 20.6325 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 -0.04 -0.01 -0.06 0.03 0.02 0.12 0.01 0.00 0.02 2 6 0.03 0.02 0.00 0.00 0.00 -0.22 0.04 0.01 0.00 3 6 -0.04 -0.01 0.06 -0.03 -0.02 0.12 0.01 0.00 -0.02 4 6 -0.04 0.01 0.06 0.03 -0.02 -0.12 -0.01 0.00 0.02 5 6 0.03 -0.02 0.00 0.00 0.00 0.22 -0.04 0.01 0.00 6 6 -0.04 0.01 -0.06 -0.03 0.02 -0.12 -0.01 0.00 -0.02 7 1 0.33 0.01 0.16 -0.20 0.01 0.00 0.13 0.05 -0.22 8 1 0.04 0.00 0.00 0.00 0.00 0.38 -0.54 -0.09 0.00 9 1 0.04 0.00 0.00 0.00 0.00 -0.38 0.53 -0.09 0.00 10 1 -0.06 0.07 0.32 -0.08 0.01 0.30 0.19 0.00 0.01 11 1 0.33 -0.01 0.16 0.20 0.01 0.00 -0.13 0.05 0.22 12 1 -0.06 -0.07 0.32 0.08 0.01 -0.30 -0.19 0.00 -0.01 13 1 0.33 0.01 -0.16 0.20 -0.01 0.00 0.13 0.05 0.22 14 1 -0.06 -0.07 -0.32 -0.08 -0.01 -0.30 -0.19 0.00 0.01 15 1 -0.06 0.07 -0.32 0.08 -0.01 0.30 0.19 0.00 -0.01 16 1 0.33 -0.01 -0.16 -0.20 -0.01 0.00 -0.13 0.05 -0.22 34 35 36 A" A' A' Frequencies -- 3302.8789 3307.3119 3308.9762 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8063 6.9704 6.9372 IR Inten -- 0.0000 27.4502 31.0881 Raman Activ -- 26.9737 77.6767 2.1546 Depolar (P) -- 0.7500 0.7007 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.00 0.00 -0.01 0.02 0.00 0.02 2 6 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.00 3 6 -0.02 0.00 0.03 0.00 0.00 0.01 0.02 0.00 -0.02 4 6 0.02 0.00 -0.03 0.00 0.00 0.01 -0.02 0.00 0.02 5 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 6 6 -0.02 0.00 -0.03 0.00 0.00 -0.01 -0.02 0.00 -0.02 7 1 0.16 0.05 -0.26 -0.09 -0.03 0.15 0.10 0.03 -0.17 8 1 0.00 0.00 0.00 0.64 0.11 0.00 0.40 0.07 0.00 9 1 0.00 0.00 0.00 0.64 -0.11 0.00 -0.41 0.07 0.00 10 1 0.39 0.00 0.02 0.06 0.00 0.00 0.35 0.00 0.02 11 1 -0.16 0.05 0.26 -0.09 0.03 0.15 -0.10 0.03 0.17 12 1 -0.39 0.00 -0.02 0.06 0.00 0.00 -0.35 0.00 -0.02 13 1 -0.16 -0.05 -0.26 -0.09 -0.03 -0.15 0.10 0.03 0.17 14 1 0.39 0.00 -0.02 0.06 0.00 0.00 -0.35 0.00 0.02 15 1 -0.39 0.00 0.02 0.06 0.00 0.00 0.35 0.00 -0.02 16 1 0.16 -0.05 0.26 -0.09 0.03 -0.15 -0.10 0.03 -0.17 37 38 39 A" A' A" Frequencies -- 3317.5146 3324.6449 3379.7976 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8457 6.9317 7.5045 IR Inten -- 30.9283 1.1175 0.0000 Raman Activ -- 0.2713 361.8221 23.5065 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 -0.02 0.00 -0.03 0.04 0.01 -0.03 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.03 -0.02 0.00 0.03 -0.04 -0.01 -0.03 4 6 -0.02 -0.01 0.03 -0.02 0.00 0.03 0.04 -0.01 0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.01 0.03 -0.02 0.00 -0.03 -0.04 0.01 0.03 7 1 0.17 0.06 -0.29 -0.15 -0.05 0.26 -0.19 -0.07 0.34 8 1 0.00 0.00 0.00 -0.22 -0.04 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.04 0.00 0.00 0.00 0.00 10 1 -0.36 0.00 -0.02 0.36 0.00 0.02 0.30 0.00 0.03 11 1 0.17 -0.06 -0.29 -0.15 0.05 0.26 0.19 -0.07 -0.34 12 1 -0.36 0.00 -0.02 0.36 0.00 0.02 -0.30 0.00 -0.03 13 1 -0.17 -0.06 -0.29 -0.15 -0.05 -0.26 0.19 0.07 0.34 14 1 0.36 0.00 -0.02 0.36 0.00 -0.02 0.30 0.00 -0.03 15 1 0.36 0.00 -0.02 0.36 0.00 -0.02 -0.30 0.00 0.03 16 1 -0.17 0.06 -0.29 -0.15 0.05 -0.26 -0.19 0.07 -0.34 40 41 42 A' A" A' Frequencies -- 3383.8974 3396.8412 3403.6665 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5775 12.5493 40.1081 Raman Activ -- 36.0461 92.0350 97.7874 Depolar (P) -- 0.7500 0.7500 0.6036 Depolar (U) -- 0.8571 0.8571 0.7528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.04 -0.01 0.02 0.04 0.00 -0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.01 -0.03 0.04 0.01 0.02 0.04 0.00 0.02 4 6 0.04 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 -0.02 7 1 0.18 0.07 -0.33 0.17 0.07 -0.31 -0.17 -0.06 0.30 8 1 0.15 0.03 0.00 0.00 0.00 0.00 -0.13 -0.02 0.00 9 1 -0.15 0.03 0.00 0.00 0.00 0.00 -0.13 0.02 0.00 10 1 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 0.00 -0.03 11 1 -0.18 0.07 0.33 0.17 -0.07 -0.31 -0.17 0.06 0.30 12 1 0.30 0.00 0.03 0.34 0.00 0.03 -0.34 0.00 -0.03 13 1 0.18 0.07 0.33 -0.17 -0.07 -0.31 -0.17 -0.06 -0.30 14 1 0.30 0.00 -0.03 -0.34 0.00 0.03 -0.34 0.00 0.03 15 1 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 0.00 0.03 16 1 -0.18 0.07 -0.33 -0.17 0.07 -0.31 -0.17 0.06 -0.30 ------------------- - 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 -- 397.96028 480.13103 758.21436 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18040 0.11423 Rotational constants (GHZ): 4.53498 3.75885 2.38025 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.9 (Joules/Mol) 95.30279 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.38 549.64 568.64 635.73 660.79 (Kelvin) 661.52 711.06 1235.19 1245.23 1254.73 1274.83 1411.78 1561.40 1591.03 1610.42 1627.44 1669.99 1672.69 1709.63 1723.91 1753.15 2009.33 2018.78 2039.73 2048.24 2277.60 2301.69 2404.85 2427.36 2427.47 2514.38 4750.87 4752.10 4758.48 4760.87 4773.16 4783.42 4862.77 4868.67 4887.29 4897.11 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257386D-56 -56.589414 -130.301942 Total V=0 0.185325D+14 13.267935 30.550548 Vib (Bot) 0.646318D-69 -69.189554 -159.314835 Vib (Bot) 1 0.130401D+01 0.115280 0.265442 Vib (Bot) 2 0.472623D+00 -0.325486 -0.749458 Vib (Bot) 3 0.452541D+00 -0.344342 -0.792876 Vib (Bot) 4 0.390661D+00 -0.408199 -0.939914 Vib (Bot) 5 0.370565D+00 -0.431135 -0.992726 Vib (Bot) 6 0.370002D+00 -0.431796 -0.994247 Vib (Bot) 7 0.334258D+00 -0.475918 -1.095842 Vib (V=0) 0.465366D+01 0.667795 1.537655 Vib (V=0) 1 0.189658D+01 0.277971 0.640052 Vib (V=0) 2 0.118802D+01 0.074824 0.172288 Vib (V=0) 3 0.117438D+01 0.069810 0.160744 Vib (V=0) 4 0.113452D+01 0.054812 0.126210 Vib (V=0) 5 0.112235D+01 0.050128 0.115424 Vib (V=0) 6 0.112201D+01 0.049998 0.115125 Vib (V=0) 7 0.110144D+01 0.041960 0.096617 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136252D+06 5.134342 11.822260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003441 -0.000001059 0.000000078 2 6 -0.000010425 0.000025310 0.000000000 3 6 0.000003441 -0.000001059 -0.000000078 4 6 0.000005772 -0.000008365 -0.000000082 5 6 -0.000003919 0.000009051 0.000000000 6 6 0.000005772 -0.000008365 0.000000082 7 1 -0.000007563 -0.000000194 -0.000004238 8 1 0.000005931 -0.000022180 0.000000000 9 1 -0.000000191 0.000001365 0.000000000 10 1 0.000003708 0.000006117 0.000000459 11 1 -0.000005537 0.000003920 -0.000003458 12 1 0.000004482 -0.000007192 0.000001898 13 1 -0.000007563 -0.000000194 0.000004238 14 1 0.000004482 -0.000007192 -0.000001898 15 1 0.000003708 0.000006117 -0.000000459 16 1 -0.000005537 0.000003920 0.000003458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025310 RMS 0.000006659 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000003( 1) -0.000001( 17) 0.000000( 33) 2 C -0.000010( 2) 0.000025( 18) 0.000000( 34) 3 C 0.000003( 3) -0.000001( 19) 0.000000( 35) 4 C 0.000006( 4) -0.000008( 20) 0.000000( 36) 5 C -0.000004( 5) 0.000009( 21) 0.000000( 37) 6 C 0.000006( 6) -0.000008( 22) 0.000000( 38) 7 H -0.000008( 7) 0.000000( 23) -0.000004( 39) 8 H 0.000006( 8) -0.000022( 24) 0.000000( 40) 9 H 0.000000( 9) 0.000001( 25) 0.000000( 41) 10 H 0.000004( 10) 0.000006( 26) 0.000000( 42) 11 H -0.000006( 11) 0.000004( 27) -0.000003( 43) 12 H 0.000004( 12) -0.000007( 28) 0.000002( 44) 13 H -0.000008( 13) 0.000000( 29) 0.000004( 45) 14 H 0.000004( 14) -0.000007( 30) -0.000002( 46) 15 H 0.000004( 15) 0.000006( 31) 0.000000( 47) 16 H -0.000006( 16) 0.000004( 32) 0.000003( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000025310 RMS 0.000006659 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 --- -0.29497 0.00200 0.01294 0.01326 0.01569 Eigenvalues --- 0.01642 0.02293 0.02721 0.03240 0.03726 Eigenvalues --- 0.04340 0.04492 0.04587 0.05867 0.06304 Eigenvalues --- 0.08686 0.08961 0.09426 0.10103 0.10705 Eigenvalues --- 0.12077 0.17015 0.17216 0.18884 0.19089 Eigenvalues --- 0.19179 0.25774 0.26396 0.32086 0.34755 Eigenvalues --- 0.46095 0.54458 0.68660 0.70916 0.88229 Eigenvalues --- 1.02245 1.02859 1.04592 1.12923 1.25058 Eigenvalues --- 1.26040 1.39752 Eigenvalue 1 out of range, new value = 0.294969 Eigenvector: 1 X1 0.02095 Y1 0.48028 Z1 0.06804 X2 0.00000 Y2 0.00000 Z2 -0.13598 X3 -0.02095 Y3 -0.48028 Z3 0.06804 X4 -0.02094 Y4 0.48027 Z4 0.06803 X5 0.00000 Y5 0.00000 Z5 -0.13597 X6 0.02094 Y6 -0.48027 Z6 0.06803 X7 0.02439 Y7 0.00734 Z7 -0.00977 X8 0.00000 Y8 0.00000 Z8 -0.01387 X9 0.00000 Y9 0.00000 Z9 -0.01385 X10 0.01504 Y10 0.06072 Z10 0.01659 X11 0.02439 Y11 -0.00738 Z11 -0.00977 X12 0.01501 Y12 -0.06067 Z12 0.01659 X13 -0.02439 Y13 -0.00734 Z13 -0.00977 X14 -0.01501 Y14 0.06067 Z14 0.01659 X15 -0.01504 Y15 -0.06072 Z15 0.01659 X16 -0.02439 Y16 0.00738 Z16 -0.00977 Angle between quadratic step and forces= 55.13 degrees. Linear search not attempted -- first point. TrRot= 0.000015 0.000013 0.000000 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.33704 0.00000 0.00000 -0.00005 -0.00005 0.33699 Y1 -2.02199 0.00000 0.00000 0.00000 0.00001 -2.02198 Z1 2.27971 0.00000 0.00000 0.00004 0.00004 2.27974 X2 -0.78224 -0.00001 0.00000 0.00005 0.00005 -0.78219 Y2 -2.62628 0.00003 0.00000 -0.00002 0.00000 -2.62629 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.33704 0.00000 0.00000 -0.00005 -0.00005 0.33699 Y3 -2.02199 0.00000 0.00000 0.00000 0.00001 -2.02198 Z3 -2.27971 0.00000 0.00000 -0.00004 -0.00004 -2.27974 X4 0.33704 0.00001 0.00000 0.00006 0.00008 0.33712 Y4 2.02195 -0.00001 0.00000 0.00004 0.00006 2.02200 Z4 -2.27973 0.00000 0.00000 -0.00002 -0.00002 -2.27974 X5 -0.78214 0.00000 0.00000 0.00010 0.00013 -0.78202 Y5 2.62630 0.00001 0.00000 0.00007 0.00009 2.62639 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.33704 0.00001 0.00000 0.00006 0.00008 0.33712 Y6 2.02195 -0.00001 0.00000 0.00004 0.00006 2.02200 Z6 2.27973 0.00000 0.00000 0.00002 0.00002 2.27974 X7 -0.64292 -0.00001 0.00000 -0.00026 -0.00026 -0.64319 Y7 -2.41168 0.00000 0.00000 -0.00006 -0.00004 -2.41173 Z7 4.01362 0.00000 0.00000 -0.00010 -0.00010 4.01352 X8 -2.78864 0.00001 0.00000 0.00018 0.00018 -2.78847 Y8 -2.96049 -0.00002 0.00000 -0.00076 -0.00073 -2.96122 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.78840 0.00000 0.00000 0.00009 0.00013 -2.78828 Y9 2.96135 0.00000 0.00000 0.00007 0.00010 2.96145 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.36157 0.00000 0.00000 0.00006 0.00008 2.36165 Y10 2.07117 0.00001 0.00000 0.00015 0.00015 2.07132 Z10 2.42064 0.00000 0.00000 0.00012 0.00012 2.42076 X11 -0.64298 -0.00001 0.00000 -0.00008 -0.00005 -0.64303 Y11 2.41168 0.00000 0.00000 0.00012 0.00014 2.41182 Z11 4.01359 0.00000 0.00000 -0.00007 -0.00007 4.01352 X12 2.36157 0.00000 0.00000 -0.00005 -0.00005 2.36152 Y12 -2.07139 -0.00001 0.00000 -0.00004 -0.00004 -2.07143 Z12 2.42053 0.00000 0.00000 0.00022 0.00022 2.42076 X13 -0.64292 -0.00001 0.00000 -0.00026 -0.00026 -0.64319 Y13 -2.41168 0.00000 0.00000 -0.00006 -0.00004 -2.41173 Z13 -4.01362 0.00000 0.00000 0.00010 0.00010 -4.01352 X14 2.36157 0.00000 0.00000 -0.00005 -0.00005 2.36152 Y14 -2.07139 -0.00001 0.00000 -0.00004 -0.00004 -2.07143 Z14 -2.42053 0.00000 0.00000 -0.00022 -0.00022 -2.42076 X15 2.36157 0.00000 0.00000 0.00006 0.00008 2.36165 Y15 2.07117 0.00001 0.00000 0.00015 0.00015 2.07132 Z15 -2.42064 0.00000 0.00000 -0.00012 -0.00012 -2.42076 X16 -0.64298 -0.00001 0.00000 -0.00008 -0.00005 -0.64303 Y16 2.41168 0.00000 0.00000 0.00012 0.00014 2.41182 Z16 -4.01359 0.00000 0.00000 0.00007 0.00007 -4.01352 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.364410D-08 Optimization completed. -- Stationary point found. 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008,0.00001042,-0.00002531,0.,-0.00000344,0.00000106,0.00000008,-0.000 00577,0.00000837,0.00000008,0.00000392,-0.00000905,0.,-0.00000577,0.00 000837,-0.00000008,0.00000756,0.00000019,0.00000424,-0.00000593,0.0000 2218,0.,0.00000019,-0.00000137,0.,-0.00000371,-0.00000612,-0.00000046, 0.00000554,-0.00000392,0.00000346,-0.00000448,0.00000719,-0.00000190,0 .00000756,0.00000019,-0.00000424,-0.00000448,0.00000719,0.00000190,-0. 00000371,-0.00000612,0.00000046,0.00000554,-0.00000392,-0.00000346|||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 15:50:36 2011.