Entering Link 1 = C:\G03W\l1.exe PID= 1668. 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=C:\g03w\Scratch\anti2_freq_6_31G.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------- # freq rb3lyp/6-31g geom=connectivity ------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.56256 0.17924 0.50589 C -0.56256 -0.17924 -0.50589 H 0.66987 1.27116 0.56162 H 0.24471 -0.15866 1.50366 H -0.24471 0.15866 -1.50366 H -0.66987 -1.27116 -0.56162 C 1.88579 -0.4475 0.14874 H 1.89717 -1.53866 0.11662 C 3.00684 0.22589 -0.13532 H 3.9325 -0.28012 -0.393 H 3.04086 1.31301 -0.11675 C -1.88579 0.4475 -0.14874 H -1.89717 1.53866 -0.11662 C -3.00684 -0.22589 0.13532 H -3.04086 -1.31301 0.11675 H -3.9325 0.28012 0.393 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 0.562558 0.179238 0.505894 2 6 0 -0.562558 -0.179238 -0.505894 3 1 0 0.669873 1.271161 0.561623 4 1 0 0.244709 -0.158664 1.503663 5 1 0 -0.244709 0.158664 -1.503663 6 1 0 -0.669873 -1.271161 -0.561623 7 6 0 1.885789 -0.447497 0.148744 8 1 0 1.897174 -1.538661 0.116622 9 6 0 3.006843 0.225893 -0.135317 10 1 0 3.932505 -0.280115 -0.393000 11 1 0 3.040862 1.313010 -0.116745 12 6 0 -1.885789 0.447497 -0.148744 13 1 0 -1.897174 1.538661 -0.116622 14 6 0 -3.006843 -0.225893 0.135317 15 1 0 -3.040862 -1.313010 0.116745 16 1 0 -3.932505 0.280115 0.393000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555025 0.000000 3 H 1.098598 2.182231 0.000000 4 H 1.100341 2.165738 1.764258 0.000000 5 H 2.165738 1.100341 2.517839 3.063371 0.000000 6 H 2.182231 1.098598 3.085449 2.517839 1.764258 7 C 1.507081 2.548512 2.145392 2.147644 2.763494 8 H 2.209957 2.878513 3.098289 2.561038 3.177090 9 C 2.527421 3.611382 2.653251 3.234737 3.528382 10 H 3.517891 4.497611 3.736647 4.148725 4.344561 11 H 2.795552 3.919550 2.466480 3.551059 3.748470 12 C 2.548512 1.507081 2.777489 2.763494 2.147644 13 H 2.878513 2.209957 2.668577 3.177090 2.561038 14 C 3.611382 2.527421 3.992636 3.528382 3.234737 15 H 3.919550 2.795552 4.543722 3.748470 3.551059 16 H 4.497611 3.517891 4.710890 4.344561 4.148725 6 7 8 9 10 6 H 0.000000 7 C 2.777489 0.000000 8 H 2.668577 1.091696 0.000000 9 C 3.992636 1.338248 2.099640 0.000000 10 H 4.710890 2.123806 2.446676 1.085954 0.000000 11 H 4.543722 2.122278 3.081316 1.087808 1.846454 12 C 2.145392 3.887712 4.280894 4.897666 5.868698 13 H 3.098289 4.280894 4.890950 5.076720 6.113059 14 C 2.653251 4.897666 5.076720 6.036701 6.959641 15 H 2.466480 5.002202 4.943189 6.245518 7.067854 16 H 3.736647 5.868698 6.113059 6.959641 7.924016 11 12 13 14 15 11 H 0.000000 12 C 5.002202 0.000000 13 H 4.943189 1.091696 0.000000 14 C 6.245518 1.338248 2.099640 0.000000 15 H 6.628564 2.122278 3.081316 1.087808 0.000000 16 H 7.067854 2.123806 2.446676 1.085954 1.846454 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562558 0.179238 0.505894 2 6 0 -0.562558 -0.179238 -0.505894 3 1 0 0.669873 1.271161 0.561623 4 1 0 0.244709 -0.158664 1.503663 5 1 0 -0.244709 0.158664 -1.503663 6 1 0 -0.669873 -1.271161 -0.561623 7 6 0 1.885789 -0.447497 0.148744 8 1 0 1.897174 -1.538661 0.116622 9 6 0 3.006843 0.225893 -0.135317 10 1 0 3.932505 -0.280115 -0.393000 11 1 0 3.040862 1.313010 -0.116745 12 6 0 -1.885789 0.447497 -0.148744 13 1 0 -1.897174 1.538661 -0.116622 14 6 0 -3.006843 -0.225893 0.135317 15 1 0 -3.040862 -1.313010 0.116745 16 1 0 -3.932505 0.280115 0.393000 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2102776 1.3276006 1.3073534 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0042963982 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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= 5709135. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.559696561 A.U. after 13 cycles Convg = 0.1848D-08 -V/T = 2.0061 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 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. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 151 with in-core refinement. Isotropic polarizability for W= 0.000000 62.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18323 -10.18312 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81138 -0.77190 -0.71270 -0.63350 Alpha occ. eigenvalues -- -0.55826 -0.54958 -0.47724 -0.46110 -0.44233 Alpha occ. eigenvalues -- -0.40357 -0.40284 -0.38156 -0.35143 -0.33857 Alpha occ. eigenvalues -- -0.33004 -0.26068 -0.24743 Alpha virt. eigenvalues -- 0.01849 0.02601 0.10947 0.11311 0.12774 Alpha virt. eigenvalues -- 0.14643 0.15078 0.15755 0.18696 0.18728 Alpha virt. eigenvalues -- 0.19156 0.20509 0.24126 0.29714 0.31285 Alpha virt. eigenvalues -- 0.37512 0.37804 0.51113 0.53614 0.54639 Alpha virt. eigenvalues -- 0.55111 0.56909 0.59156 0.62550 0.62961 Alpha virt. eigenvalues -- 0.66081 0.67254 0.70883 0.71132 0.71901 Alpha virt. eigenvalues -- 0.76222 0.79268 0.81429 0.85454 0.87026 Alpha virt. eigenvalues -- 0.90302 0.90658 0.94136 0.95223 0.96393 Alpha virt. eigenvalues -- 0.96971 0.99066 1.00329 1.03503 1.14086 Alpha virt. eigenvalues -- 1.22052 1.23472 1.36538 1.37219 1.41511 Alpha virt. eigenvalues -- 1.61961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139109 0.303399 0.374506 0.366582 -0.046760 -0.041867 2 C 0.303399 5.139109 -0.041867 -0.046760 0.366582 0.374506 3 H 0.374506 -0.041867 0.608897 -0.036583 -0.004794 0.005281 4 H 0.366582 -0.046760 -0.036583 0.607013 0.006210 -0.004794 5 H -0.046760 0.366582 -0.004794 0.006210 0.607013 -0.036583 6 H -0.041867 0.374506 0.005281 -0.004794 -0.036583 0.608897 7 C 0.346911 -0.043428 -0.044660 -0.036509 0.000634 -0.001580 8 H -0.053826 -0.002130 0.005020 -0.002154 -0.000237 0.003885 9 C -0.038262 -0.001179 -0.005188 0.000871 0.001690 0.000086 10 H 0.004763 -0.000107 0.000115 -0.000208 -0.000053 0.000008 11 H -0.011373 0.000190 0.006152 0.000181 0.000072 0.000016 12 C -0.043428 0.346911 -0.001580 0.000634 -0.036509 -0.044660 13 H -0.002130 -0.053826 0.003885 -0.000237 -0.002154 0.005020 14 C -0.001179 -0.038262 0.000086 0.001690 0.000871 -0.005188 15 H 0.000190 -0.011373 0.000016 0.000072 0.000181 0.006152 16 H -0.000107 0.004763 0.000008 -0.000053 -0.000208 0.000115 7 8 9 10 11 12 1 C 0.346911 -0.053826 -0.038262 0.004763 -0.011373 -0.043428 2 C -0.043428 -0.002130 -0.001179 -0.000107 0.000190 0.346911 3 H -0.044660 0.005020 -0.005188 0.000115 0.006152 -0.001580 4 H -0.036509 -0.002154 0.000871 -0.000208 0.000181 0.000634 5 H 0.000634 -0.000237 0.001690 -0.000053 0.000072 -0.036509 6 H -0.001580 0.003885 0.000086 0.000008 0.000016 -0.044660 7 C 4.860315 0.370680 0.648070 -0.026332 -0.040207 0.004863 8 H 0.370680 0.608975 -0.045471 -0.007377 0.005559 0.000059 9 C 0.648070 -0.045471 4.999663 0.365962 0.374885 -0.000072 10 H -0.026332 -0.007377 0.365962 0.581262 -0.041569 0.000002 11 H -0.040207 0.005559 0.374885 -0.041569 0.585071 -0.000004 12 C 0.004863 0.000059 -0.000072 0.000002 -0.000004 4.860315 13 H 0.000059 0.000004 0.000001 0.000000 -0.000001 0.370680 14 C -0.000072 0.000001 0.000000 0.000000 0.000000 0.648070 15 H -0.000004 -0.000001 0.000000 0.000000 0.000000 -0.040207 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.026332 13 14 15 16 1 C -0.002130 -0.001179 0.000190 -0.000107 2 C -0.053826 -0.038262 -0.011373 0.004763 3 H 0.003885 0.000086 0.000016 0.000008 4 H -0.000237 0.001690 0.000072 -0.000053 5 H -0.002154 0.000871 0.000181 -0.000208 6 H 0.005020 -0.005188 0.006152 0.000115 7 C 0.000059 -0.000072 -0.000004 0.000002 8 H 0.000004 0.000001 -0.000001 0.000000 9 C 0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.370680 0.648070 -0.040207 -0.026332 13 H 0.608975 -0.045471 0.005559 -0.007377 14 C -0.045471 4.999663 0.374885 0.365962 15 H 0.005559 0.374885 0.585071 -0.041569 16 H -0.007377 0.365962 -0.041569 0.581262 Mulliken atomic charges: 1 1 C -0.296528 2 C -0.296528 3 H 0.130707 4 H 0.144044 5 H 0.144044 6 H 0.130707 7 C -0.038740 8 H 0.117012 9 C -0.301056 10 H 0.123534 11 H 0.121027 12 C -0.038740 13 H 0.117012 14 C -0.301056 15 H 0.121027 16 H 0.123534 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021778 2 C -0.021778 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.078271 8 H 0.000000 9 C -0.056494 10 H 0.000000 11 H 0.000000 12 C 0.078271 13 H 0.000000 14 C -0.056494 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.085196 2 C 0.085196 3 H -0.032719 4 H -0.034371 5 H -0.034371 6 H -0.032719 7 C 0.064219 8 H -0.006312 9 C -0.121400 10 H 0.019659 11 H 0.025727 12 C 0.064219 13 H -0.006312 14 C -0.121399 15 H 0.025727 16 H 0.019659 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018106 2 C 0.018106 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.057907 8 H 0.000000 9 C -0.076013 10 H 0.000000 11 H 0.000000 12 C 0.057907 13 H 0.000000 14 C -0.076013 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 931.0186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5755 YY= -35.9649 ZZ= -40.7964 XY= -0.1132 XZ= -1.1551 YZ= -0.0697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1299 YY= 2.4807 ZZ= -2.3508 XY= -0.1132 XZ= -1.1551 YZ= -0.0697 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.1549 YYYY= -100.6528 ZZZZ= -84.7536 XXXY= -7.5050 XXXZ= -28.4666 YYYX= -0.6565 YYYZ= -1.0123 ZZZX= 0.1719 ZZZY= -1.9663 XXYY= -188.8791 XXZZ= -217.9298 YYZZ= -33.4894 XXYZ= 1.6297 YYXZ= -0.3985 ZZXY= -0.8567 N-N= 2.110042963982D+02 E-N=-9.647483236994D+02 KE= 2.331491314137D+02 Symmetry AG KE= 1.181512943037D+02 Symmetry AU KE= 1.149978371100D+02 Exact polarizability: 92.128 9.201 58.646 -9.921 -1.290 36.353 Approx polarizability: 115.802 21.234 85.860 -17.004 -4.714 48.595 Full mass-weighted force constant matrix: Low frequencies --- -17.8496 -11.8027 -2.4267 -0.0009 -0.0006 -0.0004 Low frequencies --- 70.0438 78.9096 115.3332 Diagonal vibrational polarizability: 1.6156475 1.0473945 4.6389377 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 AU AU AG Frequencies -- 70.0438 78.9096 115.3307 Red. masses -- 2.7085 2.6449 2.4436 Frc consts -- 0.0078 0.0097 0.0192 IR Inten -- 0.0201 0.1108 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.13 0.01 0.18 -0.05 0.06 0.09 -0.10 2 6 0.03 0.00 0.13 0.01 0.18 -0.05 -0.06 -0.09 0.10 3 1 0.04 0.00 0.11 0.11 0.18 -0.15 0.06 0.10 -0.29 4 1 0.05 0.01 0.13 -0.05 0.30 -0.03 0.18 0.25 0.00 5 1 0.05 0.01 0.13 -0.05 0.30 -0.03 -0.18 -0.25 0.00 6 1 0.04 0.00 0.11 0.11 0.18 -0.15 -0.06 -0.10 0.29 7 6 0.02 0.00 0.10 -0.05 0.00 0.05 0.03 0.04 -0.13 8 1 0.08 -0.01 0.32 -0.18 -0.01 0.18 -0.06 0.04 -0.29 9 6 -0.06 0.00 -0.22 0.04 -0.18 0.00 0.12 -0.02 0.10 10 1 -0.07 0.00 -0.25 -0.02 -0.33 0.08 0.10 -0.07 0.12 11 1 -0.12 0.01 -0.45 0.18 -0.18 -0.13 0.23 -0.03 0.27 12 6 0.02 0.00 0.10 -0.05 0.00 0.05 -0.03 -0.04 0.13 13 1 0.08 -0.01 0.32 -0.18 -0.01 0.18 0.06 -0.04 0.29 14 6 -0.06 0.00 -0.22 0.04 -0.18 0.00 -0.12 0.02 -0.10 15 1 -0.12 0.01 -0.45 0.18 -0.18 -0.13 -0.23 0.03 -0.27 16 1 -0.07 0.00 -0.25 -0.02 -0.33 0.08 -0.10 0.07 -0.12 4 5 6 AU AG AG Frequencies -- 223.5466 354.9150 402.4985 Red. masses -- 1.7855 2.5511 1.9778 Frc consts -- 0.0526 0.1893 0.1888 IR Inten -- 0.1764 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.14 0.07 -0.08 -0.01 -0.06 0.03 0.08 2 6 0.02 0.04 0.14 -0.07 0.08 0.01 0.06 -0.03 -0.08 3 1 0.03 0.03 0.21 0.05 -0.09 0.15 -0.23 0.04 0.24 4 1 0.10 -0.05 0.13 0.11 -0.22 -0.04 -0.09 -0.17 0.00 5 1 0.10 -0.05 0.13 -0.11 0.22 0.04 0.09 0.17 0.00 6 1 0.03 0.03 0.21 -0.05 0.09 -0.15 0.23 -0.04 -0.24 7 6 -0.04 0.02 -0.10 0.17 0.00 0.04 -0.03 0.15 0.02 8 1 -0.17 0.03 -0.41 0.29 -0.01 0.28 -0.13 0.15 -0.09 9 6 0.01 -0.05 -0.03 0.17 0.01 -0.02 0.08 -0.05 -0.04 10 1 -0.08 -0.10 -0.27 0.21 -0.01 0.18 -0.08 -0.29 -0.15 11 1 0.17 -0.06 0.26 0.12 0.01 -0.27 0.38 -0.06 0.02 12 6 -0.04 0.02 -0.10 -0.17 0.00 -0.04 0.03 -0.15 -0.02 13 1 -0.17 0.03 -0.41 -0.29 0.01 -0.28 0.13 -0.15 0.09 14 6 0.01 -0.05 -0.03 -0.17 -0.01 0.02 -0.08 0.05 0.04 15 1 0.17 -0.06 0.26 -0.12 -0.01 0.27 -0.38 0.06 -0.02 16 1 -0.08 -0.10 -0.27 -0.21 0.01 -0.18 0.08 0.29 0.15 7 8 9 AU AG AU Frequencies -- 470.7963 632.8946 679.9895 Red. masses -- 1.9480 1.5461 1.4708 Frc consts -- 0.2544 0.3649 0.4007 IR Inten -- 2.6617 0.0000 25.0797 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.00 0.03 0.01 0.05 0.03 0.03 0.05 2 6 0.10 0.06 0.00 -0.03 -0.01 -0.05 0.03 0.03 0.05 3 1 0.29 0.05 -0.18 0.11 0.01 -0.11 0.06 0.02 0.20 4 1 0.06 0.28 0.05 -0.08 0.18 0.06 0.17 -0.13 0.04 5 1 0.06 0.28 0.05 0.08 -0.18 -0.06 0.17 -0.13 0.04 6 1 0.29 0.05 -0.18 -0.11 -0.01 0.11 0.06 0.02 0.20 7 6 0.00 -0.13 -0.01 0.08 -0.04 0.10 -0.04 -0.01 -0.12 8 1 -0.03 -0.12 -0.10 0.03 -0.03 -0.22 0.01 -0.02 0.19 9 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 10 1 -0.01 0.26 -0.10 -0.05 0.09 -0.50 0.13 0.02 0.48 11 1 -0.33 0.03 0.18 0.05 0.01 0.31 -0.14 0.00 -0.28 12 6 0.00 -0.13 -0.01 -0.08 0.04 -0.10 -0.04 -0.01 -0.12 13 1 -0.03 -0.12 -0.10 -0.03 0.03 0.22 0.01 -0.02 0.19 14 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 15 1 -0.33 0.03 0.18 -0.05 -0.01 -0.31 -0.14 0.00 -0.28 16 1 -0.01 0.26 -0.10 0.05 -0.09 0.50 0.13 0.02 0.48 10 11 12 AU AU AG Frequencies -- 806.0941 947.0050 956.5179 Red. masses -- 1.2223 2.3215 1.5508 Frc consts -- 0.4679 1.2267 0.8360 IR Inten -- 4.9943 0.4744 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.05 0.16 -0.07 -0.05 -0.01 0.11 0.07 2 6 0.04 0.05 -0.05 0.16 -0.07 -0.05 0.01 -0.11 -0.07 3 1 0.05 0.02 0.46 0.17 -0.08 -0.06 -0.18 0.11 0.18 4 1 -0.16 -0.39 -0.26 0.19 -0.07 -0.04 0.00 -0.07 0.02 5 1 -0.16 -0.39 -0.26 0.19 -0.07 -0.04 0.00 0.07 -0.02 6 1 0.05 0.02 0.46 0.17 -0.08 -0.06 0.18 -0.11 -0.18 7 6 0.00 -0.01 0.04 -0.07 0.08 0.03 0.02 -0.03 -0.03 8 1 -0.09 -0.01 0.00 0.04 0.08 0.00 -0.22 -0.03 0.06 9 6 -0.02 -0.01 0.00 -0.11 0.03 0.03 0.05 -0.05 -0.03 10 1 -0.01 0.06 -0.10 -0.33 -0.39 0.07 0.29 0.34 0.08 11 1 -0.10 -0.01 0.05 0.29 0.01 -0.05 -0.35 -0.03 0.11 12 6 0.00 -0.01 0.04 -0.07 0.08 0.03 -0.02 0.03 0.03 13 1 -0.09 -0.01 0.00 0.04 0.08 0.00 0.22 0.03 -0.06 14 6 -0.02 -0.01 0.00 -0.11 0.03 0.03 -0.05 0.05 0.03 15 1 -0.10 -0.01 0.05 0.29 0.01 -0.05 0.35 0.03 -0.11 16 1 -0.01 0.06 -0.10 -0.33 -0.39 0.07 -0.29 -0.34 -0.08 13 14 15 AG AU AG Frequencies -- 975.3982 977.4295 1016.3586 Red. masses -- 1.3191 1.3377 1.8294 Frc consts -- 0.7394 0.7530 1.1134 IR Inten -- 0.0000 103.5427 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.16 0.04 -0.04 2 6 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.16 -0.04 0.04 3 1 -0.04 0.02 0.06 0.00 0.00 0.01 0.04 0.03 0.22 4 1 0.06 -0.06 -0.02 -0.02 -0.01 -0.01 0.36 -0.27 -0.08 5 1 -0.06 0.06 0.02 -0.02 -0.01 -0.01 -0.36 0.27 0.08 6 1 0.04 -0.02 -0.06 0.00 0.00 0.01 -0.04 -0.03 -0.22 7 6 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.03 0.04 0.04 8 1 -0.07 0.00 -0.01 0.01 0.00 0.04 -0.12 0.04 0.28 9 6 0.03 -0.01 0.11 -0.03 0.00 -0.11 -0.06 -0.01 0.00 10 1 -0.10 0.05 -0.46 0.12 0.00 0.44 -0.12 -0.04 -0.13 11 1 -0.18 0.00 -0.46 0.13 -0.01 0.51 0.01 -0.02 0.28 12 6 0.01 0.00 0.02 0.01 0.00 0.03 0.03 -0.04 -0.04 13 1 0.07 0.00 0.01 0.01 0.00 0.04 0.12 -0.04 -0.28 14 6 -0.03 0.01 -0.11 -0.03 0.00 -0.11 0.06 0.01 0.00 15 1 0.18 0.00 0.46 0.13 -0.01 0.51 -0.01 0.02 -0.28 16 1 0.10 -0.05 0.46 0.12 0.00 0.44 0.12 0.04 0.13 16 17 18 AG AU AG Frequencies -- 1035.6032 1047.2942 1056.8995 Red. masses -- 2.3681 1.1056 1.4081 Frc consts -- 1.4964 0.7145 0.9267 IR Inten -- 0.0000 19.7634 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.20 -0.01 0.00 0.00 -0.02 0.00 0.08 2 6 -0.14 -0.04 -0.20 -0.01 0.00 0.00 0.02 0.00 -0.08 3 1 0.32 0.03 0.04 0.06 -0.01 0.03 0.04 0.00 -0.08 4 1 0.08 0.18 0.22 -0.10 0.04 -0.01 -0.07 0.12 0.09 5 1 -0.08 -0.18 -0.22 -0.10 0.04 -0.01 0.07 -0.12 -0.09 6 1 -0.32 -0.03 -0.04 0.06 -0.01 0.03 -0.04 0.00 0.08 7 6 -0.02 0.00 -0.02 0.02 -0.01 0.06 -0.02 -0.01 -0.10 8 1 0.01 0.01 -0.24 -0.08 0.01 -0.55 0.22 -0.03 0.55 9 6 -0.03 0.02 0.02 0.00 0.01 -0.02 0.01 0.01 0.02 10 1 -0.05 -0.14 0.25 0.05 -0.04 0.27 -0.06 -0.01 -0.21 11 1 0.06 0.02 -0.30 -0.02 0.02 -0.30 0.10 0.00 0.20 12 6 0.02 0.00 0.02 0.02 -0.01 0.06 0.02 0.01 0.10 13 1 -0.01 -0.01 0.24 -0.08 0.01 -0.55 -0.22 0.03 -0.55 14 6 0.03 -0.02 -0.02 0.00 0.01 -0.02 -0.01 -0.01 -0.02 15 1 -0.06 -0.02 0.30 -0.02 0.02 -0.30 -0.10 0.00 -0.20 16 1 0.05 0.14 -0.25 0.05 -0.04 0.27 0.06 0.01 0.21 19 20 21 AU AG AU Frequencies -- 1087.9863 1221.3671 1265.0527 Red. masses -- 1.3319 2.1178 1.4107 Frc consts -- 0.9289 1.8614 1.3302 IR Inten -- 9.8996 0.0000 1.2450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.02 -0.02 0.15 -0.01 -0.03 0.07 -0.03 2 6 -0.06 0.03 0.02 0.02 -0.15 0.01 -0.03 0.07 -0.03 3 1 0.29 -0.01 0.12 -0.22 0.15 0.26 -0.39 0.10 0.04 4 1 -0.29 0.06 -0.04 -0.05 -0.16 -0.12 0.47 -0.12 0.07 5 1 -0.29 0.06 -0.04 0.05 0.16 0.12 0.47 -0.12 0.07 6 1 0.29 -0.01 0.12 0.22 -0.15 -0.26 -0.39 0.10 0.04 7 6 0.02 -0.07 -0.04 0.06 -0.13 -0.02 0.06 -0.08 0.02 8 1 0.38 -0.07 0.04 0.28 -0.13 -0.08 0.07 -0.08 -0.07 9 6 -0.01 0.05 0.01 -0.05 0.06 0.01 -0.04 0.03 0.01 10 1 -0.14 -0.19 0.00 -0.19 -0.22 0.04 -0.13 -0.14 0.00 11 1 0.30 0.04 -0.03 0.27 0.04 -0.07 0.14 0.02 -0.02 12 6 0.02 -0.07 -0.04 -0.06 0.13 0.02 0.06 -0.08 0.02 13 1 0.38 -0.07 0.04 -0.28 0.13 0.08 0.07 -0.08 -0.07 14 6 -0.01 0.05 0.01 0.05 -0.06 -0.01 -0.04 0.03 0.01 15 1 0.30 0.04 -0.03 -0.27 -0.04 0.07 0.14 0.02 -0.02 16 1 -0.14 -0.19 0.00 0.19 0.22 -0.04 -0.13 -0.14 0.00 22 23 24 AU AG AG Frequencies -- 1321.5996 1332.9714 1358.8137 Red. masses -- 1.2776 1.1038 1.2569 Frc consts -- 1.3147 1.1555 1.3673 IR Inten -- 1.3162 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.04 0.03 0.03 -0.04 0.02 0.03 -0.01 2 6 -0.08 -0.01 -0.04 -0.03 -0.03 0.04 -0.02 -0.03 0.01 3 1 0.47 -0.07 0.13 0.38 -0.02 0.17 0.08 0.02 0.08 4 1 0.43 -0.04 0.11 -0.48 -0.03 -0.22 -0.14 -0.01 -0.08 5 1 0.43 -0.04 0.11 0.48 0.03 0.22 0.14 0.01 0.08 6 1 0.47 -0.07 0.13 -0.38 0.02 -0.17 -0.08 -0.02 -0.08 7 6 -0.02 0.04 0.04 -0.02 0.00 -0.01 -0.01 0.06 0.00 8 1 0.16 0.04 -0.06 -0.16 0.00 0.07 0.58 0.08 -0.15 9 6 0.01 -0.03 -0.01 0.02 0.02 0.00 -0.02 -0.07 0.00 10 1 0.05 0.07 -0.05 0.05 0.06 -0.01 0.01 -0.01 0.00 11 1 -0.07 -0.02 0.04 0.08 0.02 -0.02 -0.28 -0.07 0.07 12 6 -0.02 0.04 0.04 0.02 0.00 0.01 0.01 -0.06 0.00 13 1 0.16 0.04 -0.06 0.16 0.00 -0.07 -0.58 -0.08 0.15 14 6 0.01 -0.03 -0.01 -0.02 -0.02 0.00 0.02 0.07 0.00 15 1 -0.07 -0.02 0.04 -0.08 -0.02 0.02 0.28 0.07 -0.07 16 1 0.05 0.07 -0.05 -0.05 -0.06 0.01 -0.01 0.01 0.00 25 26 27 AU AG AG Frequencies -- 1361.8227 1389.9865 1493.7948 Red. masses -- 1.2228 1.3257 1.1766 Frc consts -- 1.3361 1.5090 1.5468 IR Inten -- 1.4717 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.11 0.04 -0.02 0.02 0.01 0.01 2 6 0.02 0.02 0.01 0.11 -0.04 0.02 -0.02 -0.01 -0.01 3 1 -0.20 0.05 -0.01 0.49 -0.03 0.25 -0.07 0.01 -0.13 4 1 -0.07 0.01 -0.03 0.39 0.01 0.14 0.04 -0.13 -0.04 5 1 -0.07 0.01 -0.03 -0.39 -0.01 -0.14 -0.04 0.13 0.04 6 1 -0.20 0.05 -0.01 -0.49 0.03 -0.25 0.07 -0.01 0.13 7 6 0.01 0.05 -0.01 -0.01 0.00 0.01 -0.08 -0.01 0.02 8 1 0.56 0.07 -0.15 0.06 0.00 0.00 0.18 -0.01 -0.06 9 6 -0.03 -0.07 0.01 0.01 0.00 0.00 -0.01 -0.02 0.00 10 1 -0.03 -0.05 0.02 0.04 0.07 -0.03 0.23 0.42 -0.05 11 1 -0.29 -0.07 0.07 0.06 0.00 0.01 0.41 -0.02 -0.11 12 6 0.01 0.05 -0.01 0.01 0.00 -0.01 0.08 0.01 -0.02 13 1 0.56 0.07 -0.15 -0.06 0.00 0.00 -0.18 0.01 0.06 14 6 -0.03 -0.07 0.01 -0.01 0.00 0.00 0.01 0.02 0.00 15 1 -0.29 -0.07 0.07 -0.06 0.00 -0.01 -0.41 0.02 0.11 16 1 -0.03 -0.05 0.02 -0.04 -0.07 0.03 -0.23 -0.42 0.05 28 29 30 AU AG AU Frequencies -- 1497.5291 1527.7838 1540.8690 Red. masses -- 1.1821 1.1002 1.1013 Frc consts -- 1.5619 1.5130 1.5406 IR Inten -- 2.4449 0.0000 8.5311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.03 -0.04 -0.04 0.02 -0.04 -0.05 2 6 -0.03 -0.01 0.00 -0.03 0.04 0.04 0.02 -0.04 -0.05 3 1 0.08 -0.02 0.07 -0.20 -0.02 0.45 -0.15 -0.03 0.47 4 1 -0.02 0.08 0.03 -0.02 0.47 0.13 0.01 0.47 0.14 5 1 -0.02 0.08 0.03 0.02 -0.47 -0.13 0.01 0.47 0.14 6 1 0.08 -0.02 0.07 0.20 0.02 -0.45 -0.15 -0.03 0.47 7 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.20 0.01 0.06 0.03 0.00 0.01 0.01 0.00 0.02 9 6 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.23 -0.43 0.05 0.05 0.10 -0.01 0.03 0.05 -0.01 11 1 -0.41 0.02 0.11 0.09 -0.01 -0.02 0.06 0.00 -0.01 12 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.01 0.06 -0.03 0.00 -0.01 0.01 0.00 0.02 14 6 0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.41 0.02 0.11 -0.09 0.01 0.02 0.06 0.00 -0.01 16 1 -0.23 -0.43 0.05 -0.05 -0.10 0.01 0.03 0.05 -0.01 31 32 33 AG AU AG Frequencies -- 1724.5675 1728.1000 3016.9912 Red. masses -- 4.3803 4.4534 1.0600 Frc consts -- 7.6757 7.8358 5.6849 IR Inten -- 0.0000 19.5034 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.05 2 6 -0.03 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.01 0.05 3 1 -0.10 0.01 0.02 0.13 -0.02 0.00 0.04 0.33 0.00 4 1 0.11 -0.04 0.01 -0.08 0.04 0.01 -0.18 -0.20 0.56 5 1 -0.11 0.04 -0.01 -0.08 0.04 0.01 0.18 0.20 -0.56 6 1 0.10 -0.01 -0.02 0.13 -0.02 0.00 -0.04 -0.33 0.00 7 6 -0.26 -0.10 0.07 0.27 0.10 -0.07 0.00 0.00 0.00 8 1 0.24 -0.13 -0.07 -0.25 0.13 0.07 0.00 0.02 0.00 9 6 0.22 0.12 -0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 10 1 0.02 -0.33 -0.02 -0.03 0.32 0.02 0.00 0.00 0.00 11 1 -0.31 0.17 0.09 0.31 -0.17 -0.09 0.00 -0.01 0.00 12 6 0.26 0.10 -0.07 0.27 0.10 -0.07 0.00 0.00 0.00 13 1 -0.24 0.13 0.07 -0.25 0.13 0.07 0.00 -0.02 0.00 14 6 -0.22 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 15 1 0.31 -0.17 -0.09 0.31 -0.17 -0.09 0.00 0.01 0.00 16 1 -0.02 0.33 0.02 -0.03 0.32 0.02 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3027.2300 3057.5896 3080.3799 Red. masses -- 1.0599 1.0964 1.1014 Frc consts -- 5.7228 6.0392 6.1574 IR Inten -- 59.3191 0.0000 36.6321 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 2 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 3 1 0.04 0.39 0.00 -0.06 -0.62 -0.03 0.06 0.57 0.03 4 1 -0.17 -0.19 0.53 -0.10 -0.09 0.30 0.11 0.11 -0.35 5 1 -0.17 -0.19 0.53 0.10 0.09 -0.30 0.11 0.11 -0.35 6 1 0.04 0.39 0.00 0.06 0.62 0.03 0.06 0.57 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 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 0.00 -0.01 0.01 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3138.0988 3139.3689 3158.8565 Red. masses -- 1.0824 1.0823 1.0690 Frc consts -- 6.2804 6.2849 6.2846 IR Inten -- 0.0000 59.8500 13.7326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.05 0.00 0.01 0.11 0.01 0.00 0.01 0.00 4 1 0.01 0.01 -0.03 0.02 0.02 -0.06 0.01 0.00 -0.01 5 1 -0.01 -0.01 0.03 0.02 0.02 -0.06 0.01 0.00 -0.01 6 1 0.00 -0.05 0.00 0.01 0.11 0.01 0.00 0.01 0.00 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 8 1 -0.01 0.67 0.02 -0.01 0.66 0.02 0.00 0.19 0.01 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 10 1 0.16 -0.09 -0.04 0.16 -0.09 -0.04 -0.34 0.20 0.09 11 1 0.00 0.11 0.00 0.00 0.11 0.00 -0.01 -0.55 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 13 1 0.01 -0.67 -0.02 -0.01 0.66 0.02 0.00 0.19 0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 15 1 0.00 -0.11 0.00 0.00 0.11 0.00 -0.01 -0.55 -0.01 16 1 -0.16 0.09 0.04 0.16 -0.09 -0.04 -0.34 0.20 0.09 40 41 42 AG AG AU Frequencies -- 3159.0724 3243.8108 3243.8551 Red. masses -- 1.0690 1.1140 1.1140 Frc consts -- 6.2858 6.9061 6.9064 IR Inten -- 0.0000 0.0000 56.3960 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 -0.19 -0.01 0.00 0.08 0.00 0.00 -0.09 0.00 9 6 -0.04 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 10 1 0.33 -0.20 -0.09 -0.47 0.25 0.13 0.47 -0.25 -0.13 11 1 0.01 0.55 0.01 0.02 0.43 0.01 -0.02 -0.43 -0.01 12 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.19 0.01 0.00 -0.08 0.00 0.00 -0.09 0.00 14 6 0.04 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 -0.01 -0.55 -0.01 -0.02 -0.43 -0.01 -0.02 -0.43 -0.01 16 1 -0.33 0.20 0.09 0.47 -0.25 -0.13 0.47 -0.25 -0.13 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 -- 111.333151359.400681380.45398 X 0.99999 -0.00047 -0.00536 Y 0.00015 0.99819 -0.06018 Z 0.00538 0.06018 0.99817 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77797 0.06371 0.06274 Rotational constants (GHZ): 16.21028 1.32760 1.30735 Zero-point vibrational energy 376614.5 (Joules/Mol) 90.01302 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.78 113.53 165.93 321.63 510.64 (Kelvin) 579.10 677.37 910.59 978.35 1159.79 1362.53 1376.21 1403.38 1406.30 1462.31 1490.00 1506.82 1520.64 1565.37 1757.27 1820.13 1901.48 1917.85 1955.03 1959.36 1999.88 2149.23 2154.61 2198.14 2216.96 2481.26 2486.35 4340.77 4355.50 4399.18 4431.97 4515.02 4516.85 4544.88 4545.20 4667.11 4667.18 Zero-point correction= 0.143445 (Hartree/Particle) Thermal correction to Energy= 0.150745 Thermal correction to Enthalpy= 0.151690 Thermal correction to Gibbs Free Energy= 0.111798 Sum of electronic and zero-point Energies= -234.416252 Sum of electronic and thermal Energies= -234.408951 Sum of electronic and thermal Enthalpies= -234.408007 Sum of electronic and thermal Free Energies= -234.447898 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.594 25.095 83.958 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.838 Vibrational 92.817 19.133 17.991 Vibration 1 0.598 1.968 4.152 Vibration 2 0.600 1.963 3.918 Vibration 3 0.608 1.937 3.177 Vibration 4 0.649 1.805 1.930 Vibration 5 0.731 1.565 1.144 Vibration 6 0.768 1.465 0.954 Vibration 7 0.828 1.315 0.735 Q Log10(Q) Ln(Q) Total Bot 0.377127D-51 -51.423513 -118.407014 Total V=0 0.360090D+15 14.556411 33.517376 Vib (Bot) 0.788582D-64 -64.103153 -147.602965 Vib (Bot) 1 0.294447D+01 0.469007 1.079928 Vib (Bot) 2 0.261031D+01 0.416691 0.959467 Vib (Bot) 3 0.177381D+01 0.248906 0.573128 Vib (Bot) 4 0.883519D+00 -0.053784 -0.123842 Vib (Bot) 5 0.518176D+00 -0.285523 -0.657441 Vib (Bot) 6 0.442014D+00 -0.354564 -0.816415 Vib (Bot) 7 0.358034D+00 -0.446076 -1.027127 Vib (V=0) 0.752958D+02 1.876771 4.321424 Vib (V=0) 1 0.348662D+01 0.542405 1.248933 Vib (V=0) 2 0.315776D+01 0.499379 1.149863 Vib (V=0) 3 0.234293D+01 0.369759 0.851402 Vib (V=0) 4 0.151519D+01 0.180466 0.415539 Vib (V=0) 5 0.122007D+01 0.086386 0.198911 Vib (V=0) 6 0.116736D+01 0.067207 0.154749 Vib (V=0) 7 0.111497D+01 0.047263 0.108828 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163623D+06 5.213843 12.005318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166736 0.000120593 0.000158533 2 6 0.000166736 -0.000120593 -0.000158533 3 1 0.000013430 -0.000036225 -0.000033078 4 1 0.000016420 -0.000008454 -0.000040636 5 1 -0.000016420 0.000008454 0.000040636 6 1 -0.000013430 0.000036225 0.000033078 7 6 0.000162665 -0.000068729 -0.000075979 8 1 -0.000047517 0.000010184 0.000024841 9 6 -0.000055573 0.000007548 0.000008872 10 1 0.000025416 0.000012702 0.000005256 11 1 0.000023083 0.000000548 0.000000089 12 6 -0.000162665 0.000068729 0.000075979 13 1 0.000047517 -0.000010184 -0.000024841 14 6 0.000055573 -0.000007548 -0.000008872 15 1 -0.000023083 -0.000000548 -0.000000089 16 1 -0.000025416 -0.000012702 -0.000005256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166736 RMS 0.000069697 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000167( 1) 0.000121( 17) 0.000159( 33) 2 C 0.000167( 2) -0.000121( 18) -0.000159( 34) 3 H 0.000013( 3) -0.000036( 19) -0.000033( 35) 4 H 0.000016( 4) -0.000008( 20) -0.000041( 36) 5 H -0.000016( 5) 0.000008( 21) 0.000041( 37) 6 H -0.000013( 6) 0.000036( 22) 0.000033( 38) 7 C 0.000163( 7) -0.000069( 23) -0.000076( 39) 8 H -0.000048( 8) 0.000010( 24) 0.000025( 40) 9 C -0.000056( 9) 0.000008( 25) 0.000009( 41) 10 H 0.000025( 10) 0.000013( 26) 0.000005( 42) 11 H 0.000023( 11) 0.000001( 27) 0.000000( 43) 12 C -0.000163( 12) 0.000069( 28) 0.000076( 44) 13 H 0.000048( 13) -0.000010( 29) -0.000025( 45) 14 C 0.000056( 14) -0.000008( 30) -0.000009( 46) 15 H -0.000023( 15) -0.000001( 31) 0.000000( 47) 16 H -0.000025( 16) -0.000013( 32) -0.000005( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000166736 RMS 0.000069697 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 --- 0.00048 0.00064 0.00121 0.00367 0.01177 Eigenvalues --- 0.01304 0.01499 0.02926 0.03050 0.03585 Eigenvalues --- 0.04773 0.05039 0.06270 0.06388 0.06901 Eigenvalues --- 0.07828 0.08485 0.09134 0.09164 0.12010 Eigenvalues --- 0.13599 0.14658 0.15808 0.17908 0.18005 Eigenvalues --- 0.21112 0.22414 0.24479 0.31153 0.43130 Eigenvalues --- 0.51045 0.57961 0.58246 0.68744 0.74373 Eigenvalues --- 0.81389 0.82302 0.83800 0.95231 0.96613 Eigenvalues --- 1.48416 1.48442 Angle between quadratic step and forces= 76.10 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000003 0.000010 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.06308 -0.00017 0.00000 -0.00006 -0.00006 1.06302 Y1 0.33871 0.00012 0.00000 0.00047 0.00048 0.33919 Z1 0.95600 0.00016 0.00000 -0.00008 -0.00010 0.95591 X2 -1.06308 0.00017 0.00000 0.00006 0.00006 -1.06302 Y2 -0.33871 -0.00012 0.00000 -0.00047 -0.00048 -0.33919 Z2 -0.95600 -0.00016 0.00000 0.00008 0.00010 -0.95591 X3 1.26588 0.00001 0.00000 0.00017 0.00017 1.26604 Y3 2.40215 -0.00004 0.00000 0.00036 0.00037 2.40251 Z3 1.06131 -0.00003 0.00000 -0.00114 -0.00116 1.06016 X4 0.46243 0.00002 0.00000 0.00053 0.00056 0.46299 Y4 -0.29983 -0.00001 0.00000 0.00058 0.00058 -0.29925 Z4 2.84151 -0.00004 0.00000 -0.00003 -0.00004 2.84147 X5 -0.46243 -0.00002 0.00000 -0.00053 -0.00056 -0.46299 Y5 0.29983 0.00001 0.00000 -0.00058 -0.00058 0.29925 Z5 -2.84151 0.00004 0.00000 0.00003 0.00004 -2.84147 X6 -1.26588 -0.00001 0.00000 -0.00017 -0.00017 -1.26604 Y6 -2.40215 0.00004 0.00000 -0.00036 -0.00037 -2.40251 Z6 -1.06131 0.00003 0.00000 0.00114 0.00116 -1.06016 X7 3.56362 0.00016 0.00000 0.00025 0.00026 3.56388 Y7 -0.84565 -0.00007 0.00000 0.00007 0.00009 -0.84555 Z7 0.28109 -0.00008 0.00000 -0.00058 -0.00061 0.28047 X8 3.58514 -0.00005 0.00000 -0.00088 -0.00085 3.58429 Y8 -2.90765 0.00001 0.00000 0.00010 0.00013 -2.90752 Z8 0.22038 0.00002 0.00000 -0.00074 -0.00077 0.21961 X9 5.68211 -0.00006 0.00000 0.00042 0.00041 5.68252 Y9 0.42688 0.00001 0.00000 0.00000 0.00004 0.42691 Z9 -0.25571 0.00001 0.00000 0.00016 0.00011 -0.25561 X10 7.43136 0.00003 0.00000 0.00065 0.00064 7.43200 Y10 -0.52934 0.00001 0.00000 0.00025 0.00030 -0.52905 Z10 -0.74266 0.00001 0.00000 0.00027 0.00019 -0.74247 X11 5.74640 0.00002 0.00000 0.00090 0.00088 5.74728 Y11 2.48123 0.00000 0.00000 -0.00002 0.00001 2.48124 Z11 -0.22062 0.00000 0.00000 0.00099 0.00093 -0.21969 X12 -3.56362 -0.00016 0.00000 -0.00025 -0.00026 -3.56388 Y12 0.84565 0.00007 0.00000 -0.00007 -0.00009 0.84555 Z12 -0.28109 0.00008 0.00000 0.00058 0.00061 -0.28047 X13 -3.58514 0.00005 0.00000 0.00088 0.00085 -3.58429 Y13 2.90765 -0.00001 0.00000 -0.00010 -0.00013 2.90752 Z13 -0.22038 -0.00002 0.00000 0.00074 0.00077 -0.21961 X14 -5.68211 0.00006 0.00000 -0.00042 -0.00041 -5.68252 Y14 -0.42688 -0.00001 0.00000 0.00000 -0.00004 -0.42691 Z14 0.25571 -0.00001 0.00000 -0.00016 -0.00011 0.25561 X15 -5.74640 -0.00002 0.00000 -0.00090 -0.00088 -5.74728 Y15 -2.48123 0.00000 0.00000 0.00002 -0.00001 -2.48124 Z15 0.22062 0.00000 0.00000 -0.00099 -0.00093 0.21969 X16 -7.43136 -0.00003 0.00000 -0.00065 -0.00064 -7.43200 Y16 0.52934 -0.00001 0.00000 -0.00025 -0.00030 0.52905 Z16 0.74266 -0.00001 0.00000 -0.00027 -0.00019 0.74247 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-2.086918D-07 Optimization completed. -- Stationary point found. 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time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 15:29:33 2011.