Entering Link 1 = C:\G03W\l1.exe PID= 3632. 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 18-Mar-2011 ****************************************** %chk=H:\COMP_MODULE_3\1_5_Hexadiene_continuing_FREQ_for_BOAT_IRC.chk --------------------------------- # freq hf/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=9,16=1,25=1,30=1/1,2,3; 4//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; ------------------------------------------ 1_5_Hexadiene_continuing_FREQ_for_BOAT_IRC ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.19435 1.0905 0.78823 C -0.44455 -0.12318 1.42072 C 0.19435 -0.99321 2.17313 C 0.19435 -0.99321 -2.17313 C -0.44455 -0.12318 -1.42072 C 0.19435 1.0905 -0.78823 H -0.32567 1.97742 1.13597 H -1.49734 -0.25157 1.24179 H -1.49734 -0.25157 -1.24179 H 1.21757 1.16671 -1.1353 H -0.32567 1.97742 -1.13597 H 1.21757 1.16671 1.1353 H -0.30471 -1.83549 2.61309 H 1.24518 -0.90171 2.37812 H 1.24518 -0.90171 -2.37812 H -0.30471 -1.83549 -2.61309 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 0.194353 1.090500 0.788225 2 6 0 -0.444545 -0.123179 1.420722 3 6 0 0.194353 -0.993214 2.173125 4 6 0 0.194353 -0.993214 -2.173125 5 6 0 -0.444545 -0.123179 -1.420722 6 6 0 0.194353 1.090500 -0.788225 7 1 0 -0.325667 1.977420 1.135969 8 1 0 -1.497338 -0.251565 1.241790 9 1 0 -1.497338 -0.251565 -1.241790 10 1 0 1.217570 1.166710 -1.135299 11 1 0 -0.325667 1.977420 -1.135969 12 1 0 1.217570 1.166710 1.135299 13 1 0 -0.304709 -1.835494 2.613092 14 1 0 1.245181 -0.901709 2.378120 15 1 0 1.245181 -0.901709 -2.378120 16 1 0 -0.304709 -1.835494 -2.613092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510384 0.000000 3 C 2.501962 1.315774 0.000000 4 C 3.620975 3.752451 4.346250 0.000000 5 C 2.600126 2.841444 3.752451 1.315774 0.000000 6 C 1.576450 2.600126 3.620975 2.501962 1.510384 7 H 1.085345 2.123142 3.189166 4.477186 3.311090 8 H 2.206508 1.075580 2.068634 3.882461 2.865977 9 H 2.963768 2.865977 3.882461 2.068634 1.075580 10 H 2.180075 3.310541 4.081411 2.605634 2.123183 11 H 2.181644 3.311090 4.477186 3.189166 2.123142 12 H 1.083163 2.123183 2.605634 4.081411 3.310541 13 H 3.484343 2.091249 1.073345 4.885322 4.384431 14 H 2.756973 2.092342 1.074540 4.671878 4.229951 15 H 3.885727 4.229951 4.671878 1.074540 2.092342 16 H 4.514362 4.384431 4.885322 1.073345 2.091249 6 7 8 9 10 6 C 0.000000 7 H 2.181644 0.000000 8 H 2.963768 2.520394 0.000000 9 H 2.206508 3.463369 2.483580 0.000000 10 H 1.083163 2.863126 3.877213 3.064893 0.000000 11 H 1.085345 2.271938 3.463369 2.520394 1.743224 12 H 2.180075 1.743224 3.064893 3.877213 2.270598 13 H 4.514362 4.089089 2.410739 4.334894 5.037956 14 H 3.885727 3.507119 3.038971 4.587793 4.077160 15 H 2.756973 4.806846 4.587793 3.038971 2.413239 16 H 3.484343 5.347355 4.334894 2.410739 3.676198 11 12 13 14 15 11 H 0.000000 12 H 2.863126 0.000000 13 H 5.347355 3.676198 0.000000 14 H 4.806846 2.413239 1.824644 0.000000 15 H 3.507119 4.077160 5.309078 4.756240 0.000000 16 H 4.089089 5.037956 5.226184 5.309078 1.824644 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 0.194353 1.090500 0.788225 2 6 0 -0.444545 -0.123179 1.420722 3 6 0 0.194353 -0.993214 2.173125 4 6 0 0.194353 -0.993214 -2.173125 5 6 0 -0.444545 -0.123179 -1.420722 6 6 0 0.194353 1.090500 -0.788225 7 1 0 -0.325667 1.977420 1.135969 8 1 0 -1.497338 -0.251565 1.241790 9 1 0 -1.497338 -0.251565 -1.241790 10 1 0 1.217570 1.166710 -1.135299 11 1 0 -0.325667 1.977420 -1.135969 12 1 0 1.217570 1.166710 1.135299 13 1 0 -0.304709 -1.835494 2.613092 14 1 0 1.245181 -0.901709 2.378120 15 1 0 1.245181 -0.901709 -2.378120 16 1 0 -0.304709 -1.835494 -2.613092 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6564559 2.2205992 1.7915813 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 218.6158181832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F 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") (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) = -231.683025495 A.U. after 11 cycles Convg = 0.6421D-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= 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.11D-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 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. 16 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= 2.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 183 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 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 -- -11.17055 -11.16997 -11.16892 -11.16854 -11.15427 Alpha occ. eigenvalues -- -11.15425 -1.09483 -1.04824 -0.97383 -0.86742 Alpha occ. eigenvalues -- -0.77447 -0.73385 -0.65966 -0.62208 -0.60856 Alpha occ. eigenvalues -- -0.58585 -0.56073 -0.52192 -0.49431 -0.48281 Alpha occ. eigenvalues -- -0.45683 -0.35930 -0.35722 Alpha virt. eigenvalues -- 0.18070 0.20813 0.27381 0.27747 0.30857 Alpha virt. eigenvalues -- 0.31410 0.33358 0.33516 0.35617 0.38017 Alpha virt. eigenvalues -- 0.41244 0.43386 0.45782 0.46629 0.58427 Alpha virt. eigenvalues -- 0.58882 0.63458 0.84356 0.93003 0.94795 Alpha virt. eigenvalues -- 0.95185 0.97836 1.01087 1.01900 1.08047 Alpha virt. eigenvalues -- 1.08249 1.08921 1.10395 1.12357 1.13131 Alpha virt. eigenvalues -- 1.17539 1.20613 1.27063 1.31016 1.32944 Alpha virt. eigenvalues -- 1.34753 1.35950 1.37636 1.40338 1.41666 Alpha virt. eigenvalues -- 1.42749 1.46248 1.59600 1.69087 1.69383 Alpha virt. eigenvalues -- 1.76527 1.91989 1.96144 2.14992 2.23617 Alpha virt. eigenvalues -- 2.65459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449499 0.272941 -0.080411 0.001358 -0.065234 0.219776 2 C 0.272941 5.264788 0.549236 0.000062 -0.015086 -0.065234 3 C -0.080411 0.549236 5.188399 -0.000239 0.000062 0.001358 4 C 0.001358 0.000062 -0.000239 5.188399 0.549236 -0.080411 5 C -0.065234 -0.015086 0.000062 0.549236 5.264788 0.272941 6 C 0.219776 -0.065234 0.001358 -0.080411 0.272941 5.449499 7 H 0.386931 -0.050410 0.001022 -0.000034 0.002739 -0.045253 8 H -0.040180 0.399253 -0.040897 -0.000010 0.000224 -0.000007 9 H -0.000007 0.000224 -0.000010 -0.040897 0.399253 -0.040180 10 H -0.038780 0.002639 -0.000008 0.001158 -0.051275 0.394192 11 H -0.045253 0.002739 -0.000034 0.001022 -0.050410 0.386931 12 H 0.394192 -0.051275 0.001158 -0.000008 0.002639 -0.038780 13 H 0.002690 -0.051124 0.395921 0.000005 0.000013 -0.000067 14 H -0.001792 -0.055168 0.400198 -0.000006 0.000023 0.000012 15 H 0.000012 0.000023 -0.000006 0.400198 -0.055168 -0.001792 16 H -0.000067 0.000013 0.000005 0.395921 -0.051124 0.002690 7 8 9 10 11 12 1 C 0.386931 -0.040180 -0.000007 -0.038780 -0.045253 0.394192 2 C -0.050410 0.399253 0.000224 0.002639 0.002739 -0.051275 3 C 0.001022 -0.040897 -0.000010 -0.000008 -0.000034 0.001158 4 C -0.000034 -0.000010 -0.040897 0.001158 0.001022 -0.000008 5 C 0.002739 0.000224 0.399253 -0.051275 -0.050410 0.002639 6 C -0.045253 -0.000007 -0.040180 0.394192 0.386931 -0.038780 7 H 0.508887 -0.000621 0.000061 0.001908 -0.003621 -0.024114 8 H -0.000621 0.460034 0.001106 -0.000007 0.000061 0.002230 9 H 0.000061 0.001106 0.460034 0.002230 -0.000621 -0.000007 10 H 0.001908 -0.000007 0.002230 0.491309 -0.024114 -0.004434 11 H -0.003621 0.000061 -0.000621 -0.024114 0.508887 0.001908 12 H -0.024114 0.002230 -0.000007 -0.004434 0.001908 0.491309 13 H -0.000069 -0.002060 -0.000002 0.000001 0.000001 0.000068 14 H 0.000068 0.002321 0.000001 -0.000005 -0.000001 0.002468 15 H -0.000001 0.000001 0.002321 0.002468 0.000068 -0.000005 16 H 0.000001 -0.000002 -0.002060 0.000068 -0.000069 0.000001 13 14 15 16 1 C 0.002690 -0.001792 0.000012 -0.000067 2 C -0.051124 -0.055168 0.000023 0.000013 3 C 0.395921 0.400198 -0.000006 0.000005 4 C 0.000005 -0.000006 0.400198 0.395921 5 C 0.000013 0.000023 -0.055168 -0.051124 6 C -0.000067 0.000012 -0.001792 0.002690 7 H -0.000069 0.000068 -0.000001 0.000001 8 H -0.002060 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002060 10 H 0.000001 -0.000005 0.002468 0.000068 11 H 0.000001 -0.000001 0.000068 -0.000069 12 H 0.000068 0.002468 -0.000005 0.000001 13 H 0.467947 -0.021774 0.000000 0.000000 14 H -0.021774 0.470765 0.000000 0.000000 15 H 0.000000 0.000000 0.470765 -0.021774 16 H 0.000000 0.000000 -0.021774 0.467947 Mulliken atomic charges: 1 1 C -0.455676 2 C -0.203622 3 C -0.415753 4 C -0.415753 5 C -0.203622 6 C -0.455676 7 H 0.222506 8 H 0.218554 9 H 0.218554 10 H 0.222651 11 H 0.222506 12 H 0.222651 13 H 0.208451 14 H 0.202890 15 H 0.202890 16 H 0.208451 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010519 2 C 0.014931 3 C -0.004412 4 C -0.004412 5 C 0.014931 6 C -0.010519 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 0.103245 2 C 0.011460 3 C -0.131574 4 C -0.131574 5 C 0.011460 6 C 0.103245 7 H -0.038973 8 H 0.018200 9 H 0.018200 10 H -0.029429 11 H -0.038973 12 H -0.029429 13 H 0.032155 14 H 0.034915 15 H 0.034915 16 H 0.032155 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034843 2 C 0.029661 3 C -0.064504 4 C -0.064504 5 C 0.029661 6 C 0.034843 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): = 733.2216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0659 Y= 0.3588 Z= 0.0000 Tot= 0.3648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4204 YY= -38.3372 ZZ= -41.5602 XY= 0.4706 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3522 YY= 0.4354 ZZ= -2.7876 XY= 0.4706 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4838 YYY= 0.6941 ZZZ= 0.0000 XYY= -1.9173 XXY= -0.5462 XXZ= 0.0000 XZZ= 4.1962 YZZ= -7.8877 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.2410 YYYY= -255.9153 ZZZZ= -702.3256 XXXY= -3.5826 XXXZ= 0.0000 YYYX= -4.4043 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.6115 XXZZ= -118.9655 YYZZ= -137.1712 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7044 N-N= 2.186158181832D+02 E-N=-9.754862639076D+02 KE= 2.312654262020D+02 Symmetry A' KE= 1.162287162365D+02 Symmetry A" KE= 1.150367099655D+02 Exact polarizability: 52.245 -3.996 59.330 0.000 0.000 56.967 Approx polarizability: 49.049 -5.543 50.224 0.000 0.000 41.312 Full mass-weighted force constant matrix: Low frequencies --- -154.7263 -0.8097 -0.7400 -0.0087 -0.0009 0.0204 Low frequencies --- 0.3637 78.1925 111.3589 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7071782 1.8922779 4.7377443 Diagonal vibrational hyperpolarizability: -4.0258675 -59.8909077 -0.0003995 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 -- -154.7263 78.1925 111.3589 Red. masses -- 1.7042 3.1341 2.3608 Frc consts -- 0.0240 0.0113 0.0172 IR Inten -- 0.1072 0.0349 0.0887 Raman Activ -- 4.2915 14.1613 3.8775 Depolar (P) -- 0.7500 0.7259 0.7500 Depolar (U) -- 0.8571 0.8412 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.02 0.02 -0.07 0.00 -0.07 0.09 0.04 2 6 -0.02 0.07 0.04 0.02 -0.05 0.04 -0.06 0.12 0.10 3 6 -0.08 -0.02 -0.01 -0.03 0.11 0.27 0.02 -0.03 -0.13 4 6 0.08 0.02 -0.01 -0.03 0.11 -0.27 -0.02 0.03 -0.13 5 6 0.02 -0.07 0.04 0.02 -0.05 -0.04 0.06 -0.12 0.10 6 6 -0.13 0.04 -0.02 0.02 -0.07 0.00 0.07 -0.09 0.04 7 1 0.39 0.06 0.11 0.02 -0.07 -0.01 -0.14 0.10 -0.10 8 1 -0.05 0.23 0.13 0.05 -0.15 -0.10 -0.12 0.24 0.32 9 1 0.05 -0.23 0.13 0.05 -0.15 0.10 0.12 -0.24 0.32 10 1 -0.21 0.29 -0.18 0.02 -0.06 0.00 0.10 -0.17 0.12 11 1 -0.39 -0.06 0.11 0.02 -0.07 0.01 0.14 -0.10 -0.10 12 1 0.21 -0.29 -0.18 0.02 -0.06 0.00 -0.10 0.17 0.12 13 1 -0.16 0.05 0.04 -0.04 0.14 0.32 0.03 -0.02 -0.11 14 1 -0.04 -0.17 -0.11 -0.07 0.22 0.42 0.07 -0.15 -0.36 15 1 0.04 0.17 -0.11 -0.07 0.22 -0.42 -0.07 0.15 -0.36 16 1 0.16 -0.05 0.04 -0.04 0.14 -0.32 -0.03 0.02 -0.11 4 5 6 A' A" A' Frequencies -- 277.8236 419.0784 449.2037 Red. masses -- 1.9829 2.0732 2.1820 Frc consts -- 0.0902 0.2145 0.2594 IR Inten -- 0.0108 5.3377 0.5418 Raman Activ -- 9.6800 1.6006 4.4091 Depolar (P) -- 0.7499 0.7500 0.1402 Depolar (U) -- 0.8571 0.8571 0.2459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.01 0.06 0.11 0.04 -0.03 0.10 0.03 2 6 -0.05 0.05 0.18 0.14 0.08 -0.01 0.12 0.02 0.08 3 6 0.06 -0.01 0.03 -0.05 -0.05 0.00 -0.04 -0.12 0.07 4 6 0.06 -0.01 -0.03 0.05 0.05 0.00 -0.04 -0.12 -0.07 5 6 -0.05 0.05 -0.18 -0.14 -0.08 -0.01 0.12 0.02 -0.08 6 6 -0.02 -0.05 -0.01 -0.06 -0.11 0.04 -0.03 0.10 -0.03 7 1 0.06 0.01 -0.02 -0.07 0.07 -0.04 -0.25 0.00 -0.02 8 1 -0.11 0.19 0.46 0.18 0.04 -0.24 0.11 0.06 0.07 9 1 -0.11 0.19 -0.46 -0.18 -0.04 -0.24 0.11 0.06 -0.07 10 1 0.00 -0.09 0.04 -0.06 -0.28 0.00 -0.05 0.36 -0.04 11 1 0.06 0.01 0.02 0.07 -0.07 -0.04 -0.25 0.00 0.02 12 1 0.00 -0.09 -0.04 0.06 0.28 0.00 -0.05 0.36 0.04 13 1 0.08 0.08 0.22 -0.22 -0.10 -0.29 -0.26 -0.06 -0.06 14 1 0.13 -0.14 -0.29 -0.10 -0.14 0.30 -0.05 -0.34 0.20 15 1 0.13 -0.14 0.29 0.10 0.14 0.30 -0.05 -0.34 -0.20 16 1 0.08 0.08 -0.22 0.22 0.10 -0.29 -0.26 -0.06 0.06 7 8 9 A" A' A" Frequencies -- 464.6432 677.1063 773.2585 Red. masses -- 1.8339 1.4492 1.8243 Frc consts -- 0.2333 0.3915 0.6427 IR Inten -- 1.3493 9.8467 10.6924 Raman Activ -- 12.6651 14.8189 3.0271 Depolar (P) -- 0.7500 0.6303 0.7500 Depolar (U) -- 0.8571 0.7732 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.12 -0.01 -0.02 -0.06 -0.03 0.02 -0.11 2 6 -0.06 0.04 -0.03 0.05 -0.03 -0.11 -0.06 0.00 0.12 3 6 0.03 0.09 -0.07 -0.01 0.03 0.00 0.01 -0.06 0.03 4 6 -0.03 -0.09 -0.07 -0.01 0.03 0.00 -0.01 0.06 0.03 5 6 0.06 -0.04 -0.03 0.05 -0.03 0.11 0.06 0.00 0.12 6 6 -0.04 -0.02 0.12 -0.01 -0.02 0.06 0.03 -0.02 -0.11 7 1 0.21 0.11 0.16 -0.19 -0.13 -0.05 0.14 0.13 -0.17 8 1 0.00 -0.10 -0.26 -0.02 0.16 0.14 -0.01 -0.21 -0.04 9 1 0.00 0.10 -0.26 -0.02 0.16 -0.14 0.01 0.21 -0.04 10 1 -0.07 0.19 0.08 -0.05 0.14 -0.03 0.00 0.11 -0.17 11 1 -0.21 -0.11 0.16 -0.19 -0.13 0.05 -0.14 -0.13 -0.17 12 1 0.07 -0.19 0.08 -0.05 0.14 0.03 0.00 -0.11 -0.17 13 1 0.21 -0.12 -0.26 -0.15 0.31 0.37 0.14 -0.32 -0.32 14 1 -0.02 0.35 0.06 0.05 -0.19 -0.25 -0.05 0.11 0.25 15 1 0.02 -0.35 0.06 0.05 -0.19 0.25 0.05 -0.11 0.25 16 1 -0.21 0.12 -0.26 -0.15 0.31 -0.37 -0.14 0.32 -0.32 10 11 12 A' A' A" Frequencies -- 878.4467 894.6422 1022.8887 Red. masses -- 1.6036 1.9352 1.8030 Frc consts -- 0.7291 0.9126 1.1115 IR Inten -- 0.8405 1.6809 0.2468 Raman Activ -- 10.4505 15.6118 0.8319 Depolar (P) -- 0.2319 0.1701 0.7500 Depolar (U) -- 0.3765 0.2907 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.04 -0.11 -0.07 -0.11 0.10 0.11 0.00 2 6 -0.01 -0.07 -0.04 0.08 0.07 0.00 -0.05 -0.07 -0.01 3 6 0.01 -0.04 0.03 0.02 0.03 -0.02 -0.04 -0.07 0.03 4 6 0.01 -0.04 -0.03 0.02 0.03 0.02 0.04 0.07 0.03 5 6 -0.01 -0.07 0.04 0.08 0.07 0.00 0.05 0.07 -0.01 6 6 -0.03 0.12 -0.04 -0.11 -0.07 0.11 -0.10 -0.11 0.00 7 1 0.30 0.18 0.38 0.18 0.04 0.06 -0.02 0.08 -0.10 8 1 -0.03 -0.07 0.08 0.09 -0.05 0.02 -0.05 0.11 -0.13 9 1 -0.03 -0.07 -0.08 0.09 -0.05 -0.02 0.05 -0.11 -0.13 10 1 0.07 -0.27 0.18 0.00 -0.28 0.37 -0.11 -0.27 -0.07 11 1 0.30 0.18 -0.38 0.18 0.04 -0.06 0.02 -0.08 -0.10 12 1 0.07 -0.27 -0.18 0.00 -0.28 -0.37 0.11 0.27 -0.07 13 1 -0.02 0.09 0.23 -0.23 0.07 -0.23 0.30 -0.11 0.33 14 1 0.04 -0.10 -0.06 -0.01 -0.19 0.20 -0.01 0.25 -0.23 15 1 0.04 -0.10 0.06 -0.01 -0.19 -0.20 0.01 -0.25 -0.23 16 1 -0.02 0.09 -0.23 -0.23 0.07 0.23 -0.30 0.11 0.33 13 14 15 A" A' A" Frequencies -- 1073.4775 1077.3338 1108.4618 Red. masses -- 1.6012 3.6311 1.2345 Frc consts -- 1.0871 2.4831 0.8937 IR Inten -- 16.5240 1.5457 100.7747 Raman Activ -- 0.2943 15.7813 0.0670 Depolar (P) -- 0.7500 0.5770 0.7500 Depolar (U) -- 0.8571 0.7318 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 0.02 -0.05 -0.11 0.30 0.00 0.02 0.00 2 6 -0.01 -0.04 -0.04 0.06 0.05 -0.03 0.00 -0.01 -0.01 3 6 0.04 -0.02 -0.01 0.02 0.07 -0.06 -0.02 0.05 0.08 4 6 -0.04 0.02 -0.01 0.02 0.07 0.06 0.02 -0.05 0.08 5 6 0.01 0.04 -0.04 0.06 0.05 0.03 0.00 0.01 -0.01 6 6 0.06 -0.13 0.02 -0.05 -0.11 -0.30 0.00 -0.02 0.00 7 1 0.27 0.32 0.03 -0.09 -0.13 0.31 0.04 0.05 0.00 8 1 -0.01 -0.24 0.07 0.05 0.05 0.03 0.05 -0.17 -0.19 9 1 0.01 0.24 0.07 0.05 0.05 -0.03 -0.05 0.17 -0.19 10 1 0.00 0.25 -0.06 -0.03 -0.16 -0.24 0.00 0.03 0.00 11 1 -0.27 -0.32 0.03 -0.09 -0.13 -0.31 -0.04 -0.05 0.00 12 1 0.00 -0.25 -0.06 -0.03 -0.16 0.24 0.00 -0.03 0.00 13 1 -0.18 0.22 0.23 -0.27 0.26 -0.05 0.04 -0.15 -0.23 14 1 0.02 -0.17 0.10 0.00 -0.12 0.11 0.12 -0.34 -0.46 15 1 -0.02 0.17 0.10 0.00 -0.12 -0.11 -0.12 0.34 -0.46 16 1 0.18 -0.22 0.23 -0.27 0.26 0.05 -0.04 0.15 -0.23 16 17 18 A' A' A" Frequencies -- 1112.5181 1172.2350 1173.3895 Red. masses -- 1.2699 1.1743 1.3440 Frc consts -- 0.9260 0.9508 1.0903 IR Inten -- 45.4897 3.8726 5.4380 Raman Activ -- 4.0081 11.6691 0.1290 Depolar (P) -- 0.7112 0.6111 0.7500 Depolar (U) -- 0.8312 0.7586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.04 0.01 2 6 0.00 0.01 0.01 0.04 -0.03 -0.06 0.02 -0.06 -0.08 3 6 0.02 -0.06 -0.08 -0.03 0.01 0.04 -0.01 0.03 0.05 4 6 0.02 -0.06 0.08 -0.03 0.01 -0.04 0.01 -0.03 0.05 5 6 0.00 0.01 -0.01 0.04 -0.03 0.06 -0.02 0.06 -0.08 6 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.04 0.01 7 1 0.00 0.01 -0.03 -0.04 -0.07 0.12 0.03 0.05 0.04 8 1 -0.04 0.11 0.14 -0.09 0.41 0.35 -0.13 0.29 0.48 9 1 -0.04 0.11 -0.14 -0.09 0.41 -0.35 0.13 -0.29 0.48 10 1 0.01 0.02 0.03 0.03 0.01 0.12 -0.01 0.04 -0.04 11 1 0.00 0.01 0.03 -0.04 -0.07 -0.12 -0.03 -0.05 0.04 12 1 0.01 0.02 -0.03 0.03 0.01 -0.12 0.01 -0.04 -0.04 13 1 -0.05 0.18 0.30 0.16 -0.23 -0.22 0.08 -0.21 -0.29 14 1 -0.12 0.32 0.45 -0.04 0.18 0.05 -0.02 0.05 0.08 15 1 -0.12 0.32 -0.45 -0.04 0.18 -0.05 0.02 -0.05 0.08 16 1 -0.05 0.18 -0.30 0.16 -0.23 0.22 -0.08 0.21 -0.29 19 20 21 A' A" A' Frequencies -- 1195.8074 1292.2232 1403.7849 Red. masses -- 1.3039 1.8984 1.2458 Frc consts -- 1.0985 1.8677 1.4464 IR Inten -- 0.9518 2.7417 0.4052 Raman Activ -- 2.1964 0.5536 13.4884 Depolar (P) -- 0.4234 0.7500 0.4196 Depolar (U) -- 0.5949 0.8571 0.5912 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 0.14 0.01 0.01 0.05 0.00 -0.03 2 6 -0.06 -0.05 -0.03 -0.10 -0.06 0.01 -0.05 -0.02 0.04 3 6 0.05 0.04 0.00 0.05 0.06 -0.02 0.02 0.03 -0.02 4 6 0.05 0.04 0.00 -0.05 -0.06 -0.02 0.02 0.03 0.02 5 6 -0.06 -0.05 0.03 0.10 0.06 0.01 -0.05 -0.02 -0.04 6 6 0.03 0.03 0.02 -0.14 -0.01 0.01 0.05 0.00 0.03 7 1 0.01 0.07 -0.15 -0.11 -0.06 -0.20 -0.16 -0.31 0.48 8 1 -0.12 -0.14 0.38 -0.11 -0.25 0.18 -0.04 -0.07 -0.02 9 1 -0.12 -0.14 -0.38 0.11 0.25 0.18 -0.04 -0.07 0.02 10 1 -0.05 -0.05 -0.26 -0.07 -0.26 0.14 0.09 0.22 0.21 11 1 0.01 0.07 0.15 0.11 0.06 -0.20 -0.16 -0.31 -0.48 12 1 -0.05 -0.05 0.26 0.07 0.26 0.14 0.09 0.22 -0.21 13 1 -0.20 0.05 -0.24 -0.25 0.14 -0.18 -0.11 0.06 -0.11 14 1 0.02 -0.21 0.24 0.03 -0.23 0.18 0.00 -0.03 0.05 15 1 0.02 -0.21 -0.24 -0.03 0.23 0.18 0.00 -0.03 -0.05 16 1 -0.20 0.05 0.24 0.25 -0.14 -0.18 -0.11 0.06 0.11 22 23 24 A" A' A" Frequencies -- 1424.7675 1456.4743 1463.3472 Red. masses -- 1.0832 1.2065 1.2814 Frc consts -- 1.2956 1.5079 1.6168 IR Inten -- 0.1060 0.8738 0.3731 Raman Activ -- 36.2414 5.5567 10.5779 Depolar (P) -- 0.7500 0.0948 0.7500 Depolar (U) -- 0.8571 0.1731 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.02 0.07 -0.03 0.00 0.01 2 6 -0.02 -0.02 0.03 -0.04 -0.04 -0.01 -0.07 -0.02 -0.01 3 6 -0.01 0.02 -0.02 0.02 0.02 0.00 0.08 -0.01 0.02 4 6 0.01 -0.02 -0.02 0.02 0.02 0.00 -0.08 0.01 0.02 5 6 0.02 0.02 0.03 -0.04 -0.04 0.01 0.07 0.02 -0.01 6 6 0.02 -0.03 0.00 0.01 -0.02 -0.07 0.03 0.00 0.01 7 1 -0.08 -0.17 0.42 0.06 0.16 -0.31 0.00 0.01 0.01 8 1 -0.01 -0.12 0.03 -0.05 0.05 -0.04 -0.07 0.49 -0.35 9 1 0.01 0.12 0.03 -0.05 0.05 0.04 0.07 -0.49 -0.35 10 1 -0.12 -0.19 -0.46 0.16 0.28 0.48 -0.02 -0.02 -0.14 11 1 0.08 0.17 0.42 0.06 0.16 0.31 0.00 -0.01 0.01 12 1 0.12 0.19 -0.46 0.16 0.28 -0.48 0.02 0.02 -0.14 13 1 -0.08 0.05 -0.06 -0.09 0.06 -0.03 -0.02 0.02 -0.02 14 1 -0.01 0.04 -0.03 0.02 -0.07 0.02 0.07 -0.24 0.18 15 1 0.01 -0.04 -0.03 0.02 -0.07 -0.02 -0.07 0.24 0.18 16 1 0.08 -0.05 -0.06 -0.09 0.06 0.03 0.02 -0.02 -0.02 25 26 27 A' A" A' Frequencies -- 1477.6845 1508.4630 1616.5033 Red. masses -- 1.2426 1.3308 1.1744 Frc consts -- 1.5986 1.7841 1.8081 IR Inten -- 0.6628 2.3472 3.0136 Raman Activ -- 24.2260 1.7684 16.1702 Depolar (P) -- 0.3147 0.7500 0.2790 Depolar (U) -- 0.4788 0.8571 0.4362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.04 -0.07 0.09 0.01 -0.01 0.02 2 6 -0.06 0.00 -0.01 0.02 -0.02 0.00 -0.02 0.06 -0.04 3 6 0.07 -0.01 0.03 -0.01 0.01 -0.01 -0.02 0.01 -0.01 4 6 0.07 -0.01 -0.03 0.01 -0.01 -0.01 -0.02 0.01 0.01 5 6 -0.06 0.00 0.01 -0.02 0.02 0.00 -0.02 0.06 0.04 6 6 -0.01 0.00 0.02 0.04 0.07 0.09 0.01 -0.01 -0.02 7 1 -0.01 -0.01 0.04 0.10 0.21 -0.46 -0.11 -0.08 0.00 8 1 -0.06 0.48 -0.36 0.02 -0.02 0.03 -0.02 -0.18 0.11 9 1 -0.06 0.48 0.36 -0.02 0.02 0.03 -0.02 -0.18 -0.11 10 1 -0.05 -0.08 -0.10 -0.10 -0.16 -0.39 0.05 -0.02 0.11 11 1 -0.01 -0.01 -0.04 -0.10 -0.21 -0.46 -0.11 -0.08 0.00 12 1 -0.05 -0.08 0.10 0.10 0.16 -0.39 0.05 -0.02 -0.11 13 1 0.03 -0.01 0.01 -0.08 0.04 -0.03 0.41 -0.15 0.20 14 1 0.07 -0.25 0.19 -0.01 0.08 -0.08 -0.02 -0.35 0.23 15 1 0.07 -0.25 -0.19 0.01 -0.08 -0.08 -0.02 -0.35 -0.23 16 1 0.03 -0.01 -0.01 0.08 -0.04 -0.03 0.41 -0.15 -0.20 28 29 30 A" A" A' Frequencies -- 1617.1349 1645.8617 1670.5666 Red. masses -- 1.1856 1.0824 1.0906 Frc consts -- 1.8267 1.7276 1.7933 IR Inten -- 0.4741 3.9586 8.0990 Raman Activ -- 15.5993 12.6458 15.0276 Depolar (P) -- 0.7500 0.7500 0.7033 Depolar (U) -- 0.8571 0.8571 0.8258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.02 0.05 0.02 -0.03 -0.05 -0.01 2 6 0.02 -0.07 0.05 0.00 -0.01 0.01 0.00 0.01 -0.01 3 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.02 0.07 0.05 0.00 0.01 0.01 0.00 0.01 0.01 6 6 0.00 -0.01 -0.03 -0.02 -0.05 0.02 -0.03 -0.05 0.01 7 1 0.09 0.05 0.04 -0.43 -0.16 -0.19 0.42 0.15 0.19 8 1 0.02 0.17 -0.10 0.01 0.01 -0.02 0.00 -0.01 0.03 9 1 -0.02 -0.17 -0.10 -0.01 -0.01 -0.02 0.00 -0.01 -0.03 10 1 0.05 0.00 0.15 -0.10 0.46 -0.15 -0.11 0.45 -0.18 11 1 -0.09 -0.05 0.04 0.43 0.16 -0.19 0.42 0.15 -0.19 12 1 -0.05 0.00 0.15 0.10 -0.46 -0.15 -0.11 0.45 0.18 13 1 -0.41 0.15 -0.21 -0.06 0.02 -0.03 0.08 -0.03 0.03 14 1 0.02 0.36 -0.23 0.00 0.05 -0.04 -0.01 -0.06 0.05 15 1 -0.02 -0.36 -0.23 0.00 -0.05 -0.04 -0.01 -0.06 -0.05 16 1 0.41 -0.15 -0.21 0.06 -0.02 -0.03 0.08 -0.03 -0.03 31 32 33 A" A' A" Frequencies -- 1855.7270 1858.5492 3195.8839 Red. masses -- 3.9972 4.0114 1.0635 Frc consts -- 8.1102 8.1639 6.3998 IR Inten -- 5.8226 8.5226 20.4653 Raman Activ -- 13.9163 34.4141 20.7362 Depolar (P) -- 0.7500 0.0152 0.7500 Depolar (U) -- 0.8571 0.0299 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.01 -0.03 0.02 0.00 -0.04 -0.02 2 6 -0.10 0.20 -0.16 -0.10 0.20 -0.16 0.00 0.00 0.00 3 6 0.11 -0.17 0.14 0.11 -0.17 0.14 0.00 0.00 0.00 4 6 -0.11 0.17 0.14 0.11 -0.17 -0.14 0.00 0.00 0.00 5 6 0.10 -0.20 -0.16 -0.10 0.20 0.16 0.00 0.00 0.00 6 6 -0.01 0.02 0.02 0.01 -0.03 -0.02 0.00 0.04 -0.02 7 1 -0.06 -0.07 0.05 -0.04 -0.08 0.08 -0.32 0.53 0.19 8 1 -0.13 -0.23 0.12 -0.13 -0.23 0.12 0.01 0.00 0.00 9 1 0.13 0.23 0.12 -0.13 -0.23 -0.12 -0.01 0.00 0.00 10 1 -0.03 -0.08 -0.08 0.02 0.10 0.07 -0.27 -0.01 0.08 11 1 0.06 0.07 0.05 -0.04 -0.08 -0.08 0.32 -0.53 0.19 12 1 0.03 0.08 -0.08 0.02 0.10 -0.07 0.27 0.01 0.08 13 1 -0.33 -0.05 -0.05 -0.33 -0.05 -0.05 0.00 0.00 0.00 14 1 0.17 0.30 -0.16 0.17 0.29 -0.15 -0.01 0.00 0.00 15 1 -0.17 -0.30 -0.16 0.17 0.29 0.15 0.01 0.00 0.00 16 1 0.33 0.05 -0.05 -0.33 -0.05 0.05 0.00 0.00 0.00 34 35 36 A' A" A' Frequencies -- 3214.9377 3235.0715 3260.3321 Red. masses -- 1.0619 1.0979 1.1004 Frc consts -- 6.4667 6.7700 6.8919 IR Inten -- 55.1000 1.2317 22.1982 Raman Activ -- 182.9019 24.5576 95.7690 Depolar (P) -- 0.1369 0.7500 0.7093 Depolar (U) -- 0.2409 0.8571 0.8300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.06 -0.01 0.01 0.06 -0.02 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.04 -0.02 -0.06 0.01 0.01 0.06 -0.02 -0.01 7 1 0.31 -0.51 -0.19 -0.12 0.22 0.09 -0.15 0.27 0.10 8 1 -0.01 0.00 0.00 0.08 0.01 0.01 0.10 0.01 0.02 9 1 -0.01 0.00 0.00 -0.08 -0.01 0.01 0.10 0.01 -0.02 10 1 -0.32 -0.01 0.10 0.61 0.04 -0.20 -0.58 -0.04 0.19 11 1 0.31 -0.51 0.19 0.12 -0.22 0.09 -0.15 0.27 -0.10 12 1 -0.32 -0.01 -0.10 -0.61 -0.04 -0.20 -0.58 -0.04 -0.19 13 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 14 1 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 15 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 37 38 39 A" A' A" Frequencies -- 3306.4881 3309.6255 3319.9934 Red. masses -- 1.0639 1.0609 1.0903 Frc consts -- 6.8531 6.8465 7.0805 IR Inten -- 8.5500 19.0207 0.8662 Raman Activ -- 18.8066 85.2807 7.3331 Depolar (P) -- 0.7500 0.0541 0.7500 Depolar (U) -- 0.8571 0.1026 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.05 0.00 -0.01 3 6 0.02 -0.03 0.02 -0.02 0.03 -0.03 0.03 -0.01 0.02 4 6 -0.02 0.03 0.02 -0.02 0.03 0.03 -0.03 0.01 0.02 5 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.05 0.00 -0.01 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.01 -0.03 -0.01 8 1 -0.39 -0.05 -0.07 0.20 0.03 0.04 0.54 0.06 0.10 9 1 0.39 0.05 -0.07 0.20 0.03 -0.04 -0.54 -0.06 0.10 10 1 0.05 0.01 -0.02 0.06 0.01 -0.02 -0.04 0.00 0.01 11 1 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.03 -0.01 12 1 -0.05 -0.01 -0.02 0.06 0.01 0.02 0.04 0.00 0.01 13 1 0.20 0.32 -0.17 -0.22 -0.35 0.18 0.09 0.14 -0.07 14 1 -0.39 -0.04 -0.07 0.48 0.05 0.09 -0.38 -0.04 -0.07 15 1 0.39 0.04 -0.07 0.48 0.05 -0.09 0.38 0.04 -0.07 16 1 -0.20 -0.32 -0.17 -0.22 -0.35 -0.18 -0.09 -0.14 -0.07 40 41 42 A' A" A' Frequencies -- 3329.1896 3385.6640 3386.7846 Red. masses -- 1.0938 1.1140 1.1136 Frc consts -- 7.1425 7.5237 7.5256 IR Inten -- 14.8410 1.5914 44.5467 Raman Activ -- 162.3793 56.9440 67.8132 Depolar (P) -- 0.2512 0.7500 0.4654 Depolar (U) -- 0.4016 0.8571 0.6351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 3 6 0.02 0.00 0.01 -0.05 -0.04 0.01 0.05 0.04 -0.01 4 6 0.02 0.00 -0.01 0.05 0.04 0.01 0.05 0.04 0.01 5 6 -0.06 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.05 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 8 1 0.63 0.08 0.11 0.13 0.01 0.02 -0.16 -0.02 -0.03 9 1 0.63 0.08 -0.11 -0.13 -0.01 0.02 -0.16 -0.02 0.03 10 1 0.06 0.01 -0.02 -0.02 0.00 0.00 -0.02 0.00 0.01 11 1 0.02 -0.05 0.02 0.00 0.01 0.00 -0.01 0.01 0.00 12 1 0.06 0.01 0.02 0.02 0.00 0.00 -0.02 0.00 -0.01 13 1 0.01 0.01 -0.01 0.25 0.43 -0.22 -0.25 -0.42 0.22 14 1 -0.26 -0.02 -0.05 0.42 0.03 0.09 -0.41 -0.03 -0.08 15 1 -0.26 -0.02 0.05 -0.42 -0.03 0.09 -0.41 -0.03 0.08 16 1 0.01 0.01 0.01 -0.25 -0.43 -0.22 -0.25 -0.42 -0.22 ------------------- - 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 -- 319.05866 812.727121007.34544 X 0.00000 0.05429 0.99853 Y 0.00000 0.99853 -0.05429 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27147 0.10657 0.08598 Rotational constants (GHZ): 5.65646 2.22060 1.79158 1 imaginary frequencies ignored. Zero-point vibrational energy 401914.9 (Joules/Mol) 96.05996 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.50 160.22 399.73 602.96 646.30 (Kelvin) 668.52 974.20 1112.55 1263.89 1287.19 1471.71 1544.49 1550.04 1594.83 1600.66 1686.58 1688.24 1720.50 1859.22 2019.73 2049.92 2095.54 2105.43 2126.06 2170.34 2325.78 2326.69 2368.02 2403.57 2669.97 2674.03 4598.16 4625.57 4654.54 4690.89 4757.29 4761.81 4776.72 4789.96 4871.21 4872.82 Zero-point correction= 0.153081 (Hartree/Particle) Thermal correction to Energy= 0.159234 Thermal correction to Enthalpy= 0.160178 Thermal correction to Gibbs Free Energy= 0.122716 Sum of electronic and zero-point Energies= -231.529944 Sum of electronic and thermal Energies= -231.523791 Sum of electronic and thermal Enthalpies= -231.522847 Sum of electronic and thermal Free Energies= -231.560309 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.921 21.365 78.845 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.060 Vibrational 98.143 15.404 12.656 Vibration 1 0.599 1.964 3.936 Vibration 2 0.607 1.940 3.245 Vibration 3 0.679 1.715 1.547 Vibration 4 0.782 1.429 0.895 Vibration 5 0.808 1.363 0.798 Vibration 6 0.822 1.328 0.753 Q Log10(Q) Ln(Q) Total Bot 0.358540D-56 -56.445462 -129.970479 Total V=0 0.926617D+14 13.966900 32.159976 Vib (Bot) 0.670498D-69 -69.173602 -159.278106 Vib (Bot) 1 0.263453D+01 0.420703 0.968705 Vib (Bot) 2 0.183867D+01 0.264504 0.609043 Vib (Bot) 3 0.692820D+00 -0.159379 -0.366984 Vib (Bot) 4 0.419284D+00 -0.377491 -0.869206 Vib (Bot) 5 0.382005D+00 -0.417931 -0.962321 Vib (Bot) 6 0.364653D+00 -0.438121 -1.008810 Vib (V=0) 0.173285D+02 1.238760 2.852350 Vib (V=0) 1 0.318156D+01 0.502640 1.157371 Vib (V=0) 2 0.240544D+01 0.381195 0.877734 Vib (V=0) 3 0.135440D+01 0.131747 0.303359 Vib (V=0) 4 0.115253D+01 0.061653 0.141962 Vib (V=0) 5 0.112923D+01 0.052782 0.121534 Vib (V=0) 6 0.111885D+01 0.048771 0.112299 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.182955D+06 5.262343 12.116993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000001 0.000004270 0.000003085 2 6 -0.000000777 -0.000000549 -0.000000708 3 6 -0.000000854 0.000001319 0.000001894 4 6 -0.000000854 0.000001319 -0.000001894 5 6 -0.000000777 -0.000000549 0.000000708 6 6 0.000000001 0.000004270 -0.000003085 7 1 -0.000002664 -0.000000142 -0.000000532 8 1 0.000001096 -0.000001306 -0.000001526 9 1 0.000001096 -0.000001306 0.000001526 10 1 0.000002831 -0.000003764 0.000002521 11 1 -0.000002664 -0.000000142 0.000000532 12 1 0.000002831 -0.000003764 -0.000002521 13 1 -0.000000117 0.000000311 0.000000356 14 1 0.000000484 -0.000000140 -0.000000221 15 1 0.000000484 -0.000000140 0.000000221 16 1 -0.000000117 0.000000311 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004270 RMS 0.000001790 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000004( 17) 0.000003( 33) 2 C -0.000001( 2) -0.000001( 18) -0.000001( 34) 3 C -0.000001( 3) 0.000001( 19) 0.000002( 35) 4 C -0.000001( 4) 0.000001( 20) -0.000002( 36) 5 C -0.000001( 5) -0.000001( 21) 0.000001( 37) 6 C 0.000000( 6) 0.000004( 22) -0.000003( 38) 7 H -0.000003( 7) 0.000000( 23) -0.000001( 39) 8 H 0.000001( 8) -0.000001( 24) -0.000002( 40) 9 H 0.000001( 9) -0.000001( 25) 0.000002( 41) 10 H 0.000003( 10) -0.000004( 26) 0.000003( 42) 11 H -0.000003( 11) 0.000000( 27) 0.000001( 43) 12 H 0.000003( 12) -0.000004( 28) -0.000003( 44) 13 H 0.000000( 13) 0.000000( 29) 0.000000( 45) 14 H 0.000000( 14) 0.000000( 30) 0.000000( 46) 15 H 0.000000( 15) 0.000000( 31) 0.000000( 47) 16 H 0.000000( 16) 0.000000( 32) 0.000000( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000004270 RMS 0.000001790 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 --- -0.00161 0.00072 0.00110 0.00586 0.01491 Eigenvalues --- 0.01501 0.01651 0.03365 0.04469 0.04614 Eigenvalues --- 0.05739 0.06204 0.06914 0.07302 0.07801 Eigenvalues --- 0.08666 0.09926 0.10964 0.12939 0.13097 Eigenvalues --- 0.16130 0.16584 0.17378 0.19436 0.21942 Eigenvalues --- 0.24523 0.27514 0.29166 0.36243 0.41940 Eigenvalues --- 0.57022 0.61250 0.71686 0.72220 0.79709 Eigenvalues --- 0.85020 0.87829 0.97683 1.05560 1.06690 Eigenvalues --- 1.70183 1.70496 Eigenvalue 1 out of range, new value = 0.001606 Eigenvector: 1 X1 -0.12643 Y1 0.03587 Z1 0.01887 X2 0.03509 Y2 -0.07692 Z2 -0.03477 X3 0.10854 Y3 0.01527 Z3 0.00853 X4 -0.10854 Y4 -0.01527 Z4 0.00853 X5 -0.03509 Y5 0.07692 Z5 -0.03477 X6 0.12643 Y6 -0.03587 Z6 0.01887 X7 -0.37664 Y7 -0.06669 Z7 -0.09556 X8 0.06846 Y8 -0.23919 Z8 -0.11222 X9 -0.06846 Y9 0.23919 Z9 -0.11222 X10 0.19564 Y10 -0.27968 Z10 0.17118 X11 0.37664 Y11 0.06669 Z11 -0.09556 X12 -0.19564 Y12 0.27968 Z12 0.17118 X13 0.19506 Y13 -0.06113 Z13 -0.03884 X14 0.07831 Y14 0.16745 Z14 0.09350 X15 -0.07831 Y15 -0.16745 Z15 0.09350 X16 -0.19506 Y16 0.06113 Z16 -0.03884 Angle between quadratic step and forces= 78.18 degrees. Linear search not attempted -- first point. TrRot= 0.000002 -0.000006 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 0.36727 0.00000 0.00000 0.00009 0.00010 0.36738 Y1 2.06075 0.00000 0.00000 -0.00019 -0.00020 2.06054 Z1 1.48953 0.00000 0.00000 0.00000 0.00000 1.48953 X2 -0.84007 0.00000 0.00000 0.00006 0.00006 -0.84001 Y2 -0.23277 0.00000 0.00000 -0.00015 -0.00015 -0.23293 Z2 2.68478 0.00000 0.00000 0.00006 0.00006 2.68483 X3 0.36727 0.00000 0.00000 -0.00013 -0.00014 0.36713 Y3 -1.87690 0.00000 0.00000 0.00031 0.00030 -1.87660 Z3 4.10661 0.00000 0.00000 0.00075 0.00075 4.10737 X4 0.36727 0.00000 0.00000 -0.00013 -0.00014 0.36713 Y4 -1.87690 0.00000 0.00000 0.00031 0.00030 -1.87660 Z4 -4.10661 0.00000 0.00000 -0.00075 -0.00075 -4.10737 X5 -0.84007 0.00000 0.00000 0.00006 0.00006 -0.84001 Y5 -0.23277 0.00000 0.00000 -0.00015 -0.00015 -0.23293 Z5 -2.68478 0.00000 0.00000 -0.00006 -0.00006 -2.68483 X6 0.36727 0.00000 0.00000 0.00009 0.00010 0.36738 Y6 2.06075 0.00000 0.00000 -0.00019 -0.00020 2.06054 Z6 -1.48953 0.00000 0.00000 0.00000 0.00000 -1.48953 X7 -0.61542 0.00000 0.00000 0.00010 0.00013 -0.61529 Y7 3.73678 0.00000 0.00000 -0.00018 -0.00018 3.73660 Z7 2.14667 0.00000 0.00000 -0.00001 -0.00001 2.14666 X8 -2.82956 0.00000 0.00000 0.00019 0.00019 -2.82937 Y8 -0.47539 0.00000 0.00000 -0.00049 -0.00048 -0.47587 Z8 2.34664 0.00000 0.00000 -0.00044 -0.00044 2.34620 X9 -2.82956 0.00000 0.00000 0.00019 0.00019 -2.82937 Y9 -0.47539 0.00000 0.00000 -0.00049 -0.00048 -0.47587 Z9 -2.34664 0.00000 0.00000 0.00044 0.00044 -2.34620 X10 2.30087 0.00000 0.00000 0.00011 0.00012 2.30100 Y10 2.20476 0.00000 0.00000 -0.00027 -0.00029 2.20448 Z10 -2.14540 0.00000 0.00000 0.00004 0.00004 -2.14537 X11 -0.61542 0.00000 0.00000 0.00010 0.00013 -0.61529 Y11 3.73678 0.00000 0.00000 -0.00018 -0.00018 3.73660 Z11 -2.14667 0.00000 0.00000 0.00001 0.00001 -2.14666 X12 2.30087 0.00000 0.00000 0.00011 0.00012 2.30100 Y12 2.20476 0.00000 0.00000 -0.00027 -0.00029 2.20448 Z12 2.14540 0.00000 0.00000 -0.00004 -0.00004 2.14537 X13 -0.57582 0.00000 0.00000 -0.00017 -0.00019 -0.57600 Y13 -3.46858 0.00000 0.00000 0.00038 0.00038 -3.46821 Z13 4.93803 0.00000 0.00000 0.00084 0.00084 4.93887 X14 2.35305 0.00000 0.00000 -0.00026 -0.00027 2.35278 Y14 -1.70398 0.00000 0.00000 0.00064 0.00062 -1.70336 Z14 4.49400 0.00000 0.00000 0.00127 0.00127 4.49526 X15 2.35305 0.00000 0.00000 -0.00026 -0.00027 2.35278 Y15 -1.70398 0.00000 0.00000 0.00064 0.00062 -1.70336 Z15 -4.49400 0.00000 0.00000 -0.00127 -0.00127 -4.49526 X16 -0.57582 0.00000 0.00000 -0.00017 -0.00019 -0.57600 Y16 -3.46858 0.00000 0.00000 0.00038 0.00038 -3.46821 Z16 -4.93803 0.00000 0.00000 -0.00084 -0.00084 -4.93887 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-3.735136D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|18-Mar-2011|0||# freq hf/3-21 g geom=connectivity||1_5_Hexadiene_continuing_FREQ_for_BOAT_IRC||0,1|C ,0.194353,1.0905,0.788225|C,-0.444545,-0.123179,1.420722|C,0.194353,-0 .993214,2.173125|C,0.194353,-0.993214,-2.173125|C,-0.444545,-0.123179, -1.420722|C,0.194353,1.0905,-0.788225|H,-0.325667,1.97742,1.135969|H,- 1.497338,-0.251565,1.24179|H,-1.497338,-0.251565,-1.24179|H,1.21757,1. 16671,-1.135299|H,-0.325667,1.97742,-1.135969|H,1.21757,1.16671,1.1352 99|H,-0.304709,-1.835494,2.613092|H,1.245181,-0.901709,2.37812|H,1.245 181,-0.901709,-2.37812|H,-0.304709,-1.835494,-2.613092||Version=IA32W- G03RevE.01|State=1-A'|HF=-231.6830255|RMSD=6.421e-009|RMSF=1.790e-006| ZeroPoint=0.1530813|Thermal=0.159234|Dipole=-0.0259316,0.1411442,0.|Di poleDeriv=0.0770505,-0.0297323,-0.0294051,-0.0587648,0.0987176,0.05755 17,-0.0126674,0.0812291,0.1339678,0.1064369,0.073513,-0.0227333,0.0254 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 14:47:01 2011.