Entering Link 1 = C:\G03W\l1.exe PID= 876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 24-Nov-2015 ****************************************** %chk=\\vmware-host\Shared Folders\Year 3\Labs\Computational\Computational Lab\Op timising Reactants and Products2\Hartree-Fock\Gauche\Gauche1\react_guache1_HF321 G_freq.chk Default route: MaxDisk=2000MB ---------------------------------- # freq rhf/3-21g geom=connectivity ---------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11,27=262144000/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.57412 1.02181 -0.51263 H 0.16216 0.95761 -1.51599 H 1.07575 1.98514 -0.45509 C -0.57412 1.02181 0.51263 H -1.07575 1.98514 0.45509 H -0.16216 0.95761 1.51599 C -1.63182 -0.04873 0.33985 H -2.44004 0.01565 1.04898 C 1.63182 -0.04873 -0.33985 H 2.44004 0.01565 -1.04898 C 1.66122 -0.99583 0.57312 H 2.47274 -1.69707 0.62056 H 0.88048 -1.12484 1.29626 C -1.66122 -0.99583 -0.57312 H -0.88047 -1.12484 -1.29626 H -2.47274 -1.69707 -0.62056 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 0.574116 1.021806 -0.512631 2 1 0 0.162161 0.957610 -1.515985 3 1 0 1.075752 1.985136 -0.455090 4 6 0 -0.574117 1.021806 0.512631 5 1 0 -1.075752 1.985136 0.455089 6 1 0 -0.162162 0.957610 1.515985 7 6 0 -1.631817 -0.048726 0.339850 8 1 0 -2.440043 0.015649 1.048976 9 6 0 1.631817 -0.048726 -0.339850 10 1 0 2.440041 0.015649 -1.048977 11 6 0 1.661218 -0.995827 0.573118 12 1 0 2.472736 -1.697072 0.620560 13 1 0 0.880476 -1.124836 1.296257 14 6 0 -1.661217 -0.995828 -0.573118 15 1 0 -0.880474 -1.124838 -1.296256 16 1 0 -2.472736 -1.697073 -0.620560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086530 0.000000 3 H 1.087638 1.736652 0.000000 4 C 1.539351 2.159053 2.141624 0.000000 5 H 2.141624 2.544283 2.336107 1.087638 0.000000 6 H 2.159053 3.049267 2.544283 1.086530 1.736652 7 C 2.595940 2.770414 3.478427 1.514801 2.111654 8 H 3.540638 3.773298 4.301384 2.186709 2.468374 9 C 1.514801 2.134454 2.111654 2.595940 3.478427 10 H 2.186709 2.508809 2.468374 3.540638 4.301384 11 C 2.536037 3.229155 3.207199 3.011847 4.048590 12 H 3.504451 4.117149 4.082554 4.085004 5.116426 13 H 2.823828 3.572292 3.574532 2.708871 3.769127 14 C 3.011847 2.833660 4.048590 2.536037 3.207199 15 H 2.708871 2.339222 3.769127 2.823828 3.574533 16 H 4.085004 3.846012 5.116426 3.504451 4.082555 6 7 8 9 10 6 H 0.000000 7 C 2.134454 0.000000 8 H 2.508810 1.077141 0.000000 9 C 2.770414 3.333662 4.302676 0.000000 10 H 3.773299 4.302676 5.311932 1.077141 0.000000 11 C 2.833659 3.434457 4.250866 1.315818 2.064181 12 H 3.846012 4.432065 5.220379 2.084845 2.392036 13 H 2.339221 2.895573 3.519616 2.097469 3.038598 14 C 3.229154 1.315818 2.064181 3.434456 4.250864 15 H 3.572291 2.097469 3.038598 2.895571 3.519613 16 H 4.117149 2.084845 2.392036 4.432065 5.220377 11 12 13 14 15 11 C 0.000000 12 H 1.073572 0.000000 13 H 1.071976 1.821899 0.000000 14 C 3.514603 4.359608 3.157754 0.000000 15 H 3.157752 3.904568 3.134018 1.071976 0.000000 16 H 4.359608 5.098830 3.904570 1.073572 1.821899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574116 1.021806 -0.512631 2 1 0 0.162161 0.957610 -1.515985 3 1 0 1.075752 1.985136 -0.455090 4 6 0 -0.574117 1.021806 0.512631 5 1 0 -1.075752 1.985136 0.455089 6 1 0 -0.162162 0.957610 1.515985 7 6 0 -1.631817 -0.048726 0.339850 8 1 0 -2.440043 0.015649 1.048976 9 6 0 1.631817 -0.048726 -0.339850 10 1 0 2.440041 0.015649 -1.048977 11 6 0 1.661218 -0.995827 0.573118 12 1 0 2.472736 -1.697072 0.620560 13 1 0 0.880476 -1.124836 1.296257 14 6 0 -1.661217 -0.995828 -0.573118 15 1 0 -0.880474 -1.124838 -1.296256 16 1 0 -2.472736 -1.697073 -0.620560 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2950402 2.5954623 2.1653257 Standard basis: 3-21G (6D, 7F) There are 74 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 223.7572289949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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= 4495564. SCF Done: E(RHF) = -231.687716096 A.U. after 11 cycles Convg = 0.5255D-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= 4252182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.13D-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= 4252374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 54.64 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15249 -1.09938 -1.04288 -0.97394 -0.88534 Alpha occ. eigenvalues -- -0.76332 -0.72001 -0.65805 -0.64876 -0.59785 Alpha occ. eigenvalues -- -0.58970 -0.54561 -0.53765 -0.49746 -0.47442 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19447 0.19971 0.26775 0.29711 0.31368 Alpha virt. eigenvalues -- 0.32280 0.34366 0.36166 0.36920 0.38838 Alpha virt. eigenvalues -- 0.39060 0.39235 0.40766 0.51503 0.52372 Alpha virt. eigenvalues -- 0.58877 0.64713 0.85307 0.90941 0.91951 Alpha virt. eigenvalues -- 0.94940 0.99224 1.03981 1.05957 1.07811 Alpha virt. eigenvalues -- 1.09170 1.09410 1.11291 1.11758 1.15044 Alpha virt. eigenvalues -- 1.19450 1.21599 1.33700 1.33738 1.36435 Alpha virt. eigenvalues -- 1.37470 1.38149 1.40897 1.42915 1.43965 Alpha virt. eigenvalues -- 1.44886 1.48449 1.51476 1.63173 1.65922 Alpha virt. eigenvalues -- 1.70898 1.78118 1.99486 2.04417 2.26753 Alpha virt. eigenvalues -- 2.65517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429604 0.382923 0.390255 0.257378 -0.041968 -0.042159 2 H 0.382923 0.509662 -0.028480 -0.042159 -0.001061 0.003377 3 H 0.390255 -0.028480 0.506711 -0.041968 -0.003292 -0.001061 4 C 0.257378 -0.042159 -0.041968 5.429604 0.390255 0.382923 5 H -0.041968 -0.001061 -0.003292 0.390255 0.506711 -0.028480 6 H -0.042159 0.003377 -0.001061 0.382923 -0.028480 0.509662 7 C -0.072107 -0.002280 0.003272 0.268248 -0.050670 -0.048620 8 H 0.002273 0.000023 -0.000028 -0.042432 -0.000819 -0.000362 9 C 0.268248 -0.048620 -0.050670 -0.072107 0.003272 -0.002280 10 H -0.042432 -0.000362 -0.000819 0.002273 -0.000028 0.000023 11 C -0.069807 0.000874 0.001056 -0.003162 -0.000034 0.002146 12 H 0.002537 -0.000053 -0.000058 0.000014 0.000000 -0.000044 13 H -0.002901 0.000042 0.000025 -0.001313 0.000093 0.000040 14 C -0.003162 0.002146 -0.000034 -0.069807 0.001056 0.000874 15 H -0.001313 0.000040 0.000093 -0.002901 0.000025 0.000042 16 H 0.000014 -0.000044 0.000000 0.002537 -0.000058 -0.000053 7 8 9 10 11 12 1 C -0.072107 0.002273 0.268248 -0.042432 -0.069807 0.002537 2 H -0.002280 0.000023 -0.048620 -0.000362 0.000874 -0.000053 3 H 0.003272 -0.000028 -0.050670 -0.000819 0.001056 -0.000058 4 C 0.268248 -0.042432 -0.072107 0.002273 -0.003162 0.000014 5 H -0.050670 -0.000819 0.003272 -0.000028 -0.000034 0.000000 6 H -0.048620 -0.000362 -0.002280 0.000023 0.002146 -0.000044 7 C 5.255803 0.403809 0.003944 -0.000068 -0.001524 0.000007 8 H 0.403809 0.465894 -0.000068 0.000000 0.000024 0.000000 9 C 0.003944 -0.000068 5.255803 0.403809 0.548328 -0.052350 10 H -0.000068 0.000000 0.403809 0.465894 -0.044971 -0.002728 11 C -0.001524 0.000024 0.548328 -0.044971 5.202755 0.396998 12 H 0.000007 0.000000 -0.052350 -0.002728 0.396998 0.468749 13 H 0.001303 0.000027 -0.049609 0.002265 0.396638 -0.021488 14 C 0.548328 -0.044971 -0.001524 0.000024 -0.002580 0.000034 15 H -0.049609 0.002265 0.001303 0.000027 0.001265 0.000010 16 H -0.052350 -0.002728 0.000007 0.000000 0.000034 0.000000 13 14 15 16 1 C -0.002901 -0.003162 -0.001313 0.000014 2 H 0.000042 0.002146 0.000040 -0.000044 3 H 0.000025 -0.000034 0.000093 0.000000 4 C -0.001313 -0.069807 -0.002901 0.002537 5 H 0.000093 0.001056 0.000025 -0.000058 6 H 0.000040 0.000874 0.000042 -0.000053 7 C 0.001303 0.548328 -0.049609 -0.052350 8 H 0.000027 -0.044971 0.002265 -0.002728 9 C -0.049609 -0.001524 0.001303 0.000007 10 H 0.002265 0.000024 0.000027 0.000000 11 C 0.396638 -0.002580 0.001265 0.000034 12 H -0.021488 0.000034 0.000010 0.000000 13 H 0.455111 0.001265 0.000022 0.000010 14 C 0.001265 5.202755 0.396638 0.396998 15 H 0.000022 0.396638 0.455111 -0.021488 16 H 0.000010 0.396998 -0.021488 0.468749 Mulliken atomic charges: 1 1 C -0.457385 2 H 0.223973 3 H 0.224998 4 C -0.457385 5 H 0.224998 6 H 0.223972 7 C -0.207485 8 H 0.217095 9 C -0.207485 10 H 0.217095 11 C -0.428038 12 H 0.208371 13 H 0.218471 14 C -0.428038 15 H 0.218471 16 H 0.208371 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008414 2 H 0.000000 3 H 0.000000 4 C -0.008414 5 H 0.000000 6 H 0.000000 7 C 0.009610 8 H 0.000000 9 C 0.009610 10 H 0.000000 11 C -0.001196 12 H 0.000000 13 H 0.000000 14 C -0.001196 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.066343 2 H -0.013743 3 H -0.028039 4 C 0.066343 5 H -0.028039 6 H -0.013743 7 C 0.040597 8 H -0.000880 9 C 0.040597 10 H -0.000880 11 C -0.144043 12 H 0.028997 13 H 0.050768 14 C -0.144043 15 H 0.050768 16 H 0.028997 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024561 2 H 0.000000 3 H 0.000000 4 C 0.024561 5 H 0.000000 6 H 0.000000 7 C 0.039717 8 H 0.000000 9 C 0.039717 10 H 0.000000 11 C -0.064277 12 H 0.000000 13 H 0.000000 14 C -0.064277 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 655.0858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4553 Z= 0.0000 Tot= 0.4553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6994 YY= -38.4510 ZZ= -38.4932 XY= 0.0000 XZ= -2.1563 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1515 YY= 0.0969 ZZ= 0.0546 XY= 0.0000 XZ= -2.1563 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3607 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0060 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5519 YYZ= 0.0000 XYZ= -3.3123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.9399 YYYY= -243.1442 ZZZZ= -130.5889 XXXY= 0.0000 XXXZ= -19.6905 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -5.0559 ZZZY= 0.0000 XXYY= -117.4696 XXZZ= -111.0728 YYZZ= -63.4180 XXYZ= 0.0000 YYXZ= 4.3229 ZZXY= 0.0000 N-N= 2.237572289949D+02 E-N=-9.857720050525D+02 KE= 2.312698349354D+02 Exact polarizability: 52.276 0.000 59.401 -3.762 0.000 52.250 Approx polarizability: 40.813 0.000 51.156 -4.155 0.000 49.291 Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0009 0.0009 1.3154 3.1149 4.2516 Low frequencies --- 113.7926 137.2643 152.1455 Diagonal vibrational polarizability: 2.3437173 2.3582624 2.4365623 Diagonal vibrational hyperpolarizability: 0.0001626 -15.1921251 0.0001060 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 -- 113.7926 137.2642 152.1455 Red. masses -- 2.3729 1.7459 2.5061 Frc consts -- 0.0181 0.0194 0.0342 IR Inten -- 0.0009 0.2701 0.0489 Raman Activ -- 13.8014 7.3159 4.6999 Depolar (P) -- 0.7470 0.7500 0.7255 Depolar (U) -- 0.8552 0.8571 0.8409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.02 -0.01 0.01 0.06 -0.01 -0.08 -0.02 2 1 -0.04 -0.04 -0.01 -0.04 0.15 0.06 -0.03 -0.24 0.00 3 1 0.00 -0.06 -0.03 0.07 -0.03 0.16 -0.12 -0.02 -0.14 4 6 0.02 -0.05 0.02 -0.01 -0.01 0.06 0.01 -0.08 0.02 5 1 0.00 -0.06 0.03 0.07 0.03 0.16 0.12 -0.02 0.14 6 1 0.04 -0.04 0.01 -0.04 -0.15 0.06 0.03 -0.24 0.00 7 6 0.03 -0.07 0.04 -0.08 0.08 -0.09 -0.14 0.08 -0.06 8 1 0.17 -0.23 0.22 -0.26 0.24 -0.31 -0.24 0.28 -0.18 9 6 -0.03 -0.07 -0.04 -0.08 -0.08 -0.09 0.14 0.08 0.06 10 1 -0.17 -0.23 -0.22 -0.26 -0.24 -0.31 0.24 0.28 0.18 11 6 0.14 0.12 0.14 0.08 0.04 0.02 0.17 0.00 -0.03 12 1 0.13 0.10 0.11 0.03 -0.03 -0.10 0.28 0.14 0.03 13 1 0.28 0.28 0.33 0.26 0.20 0.25 0.09 -0.20 -0.15 14 6 -0.14 0.12 -0.14 0.08 -0.04 0.02 -0.17 0.00 0.03 15 1 -0.28 0.28 -0.33 0.26 -0.20 0.25 -0.09 -0.20 0.15 16 1 -0.13 0.10 -0.11 0.03 0.03 -0.10 -0.28 0.14 -0.03 4 5 6 A A A Frequencies -- 288.8115 314.3619 530.5649 Red. masses -- 2.0351 2.5869 2.3288 Frc consts -- 0.1000 0.1506 0.3862 IR Inten -- 0.3994 0.2382 0.0579 Raman Activ -- 1.8439 1.9045 2.7209 Depolar (P) -- 0.5107 0.7500 0.7500 Depolar (U) -- 0.6761 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.11 0.12 0.12 0.00 -0.07 0.08 -0.01 2 1 0.27 0.30 0.02 0.15 0.28 -0.02 -0.13 -0.14 0.02 3 1 0.17 0.03 0.38 0.12 0.11 0.21 -0.02 0.07 -0.25 4 6 -0.10 0.07 -0.11 0.12 -0.12 0.00 0.07 0.08 0.01 5 1 -0.17 0.03 -0.38 0.12 -0.11 0.21 0.02 0.07 0.25 6 1 -0.27 0.30 -0.02 0.15 -0.28 -0.02 0.13 -0.14 -0.02 7 6 -0.03 -0.02 -0.01 0.04 -0.05 -0.05 0.15 0.03 -0.12 8 1 0.05 -0.04 0.09 0.05 0.10 -0.06 0.20 0.01 -0.07 9 6 0.03 -0.02 0.01 0.04 0.05 -0.05 -0.15 0.03 0.12 10 1 -0.05 -0.04 -0.09 0.05 -0.10 -0.06 -0.20 0.01 0.07 11 6 0.11 -0.06 -0.04 -0.15 0.12 0.03 0.04 -0.08 0.02 12 1 0.09 -0.10 -0.19 -0.28 -0.03 0.13 0.15 0.01 -0.29 13 1 0.21 -0.05 0.07 -0.20 0.32 0.00 0.24 -0.30 0.20 14 6 -0.11 -0.06 0.04 -0.15 -0.12 0.03 -0.04 -0.08 -0.02 15 1 -0.21 -0.05 -0.07 -0.20 -0.32 0.00 -0.24 -0.30 -0.20 16 1 -0.09 -0.10 0.19 -0.28 0.03 0.13 -0.15 0.01 0.29 7 8 9 A A A Frequencies -- 589.1854 629.1689 685.5053 Red. masses -- 1.2498 1.2673 1.9517 Frc consts -- 0.2556 0.2956 0.5404 IR Inten -- 12.7600 12.0821 3.2992 Raman Activ -- 2.6956 24.5618 0.6693 Depolar (P) -- 0.7500 0.7393 0.7500 Depolar (U) -- 0.8571 0.8501 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.05 -0.03 -0.01 0.00 -0.03 -0.10 0.11 2 1 -0.13 -0.33 0.12 -0.03 0.24 -0.02 -0.22 -0.07 0.18 3 1 -0.13 0.06 -0.26 0.10 -0.08 0.20 0.04 -0.12 -0.03 4 6 0.00 0.03 0.05 0.03 -0.01 0.00 -0.03 0.10 0.11 5 1 -0.13 -0.06 -0.26 -0.10 -0.08 -0.20 0.04 0.12 -0.03 6 1 -0.13 0.33 0.12 0.03 0.24 0.02 -0.22 0.07 0.18 7 6 0.06 -0.04 0.01 0.09 -0.04 0.04 0.05 0.06 -0.11 8 1 -0.08 0.10 -0.16 -0.07 0.17 -0.16 0.13 -0.15 0.00 9 6 0.06 0.04 0.01 -0.09 -0.04 -0.04 0.05 -0.06 -0.11 10 1 -0.08 -0.10 -0.16 0.07 0.17 0.16 0.13 0.15 0.00 11 6 -0.02 0.01 -0.03 0.01 0.01 0.01 -0.01 0.05 -0.02 12 1 -0.23 -0.24 -0.19 0.26 0.32 0.23 0.06 0.15 0.39 13 1 0.06 0.24 0.10 -0.11 -0.23 -0.16 -0.24 0.10 -0.26 14 6 -0.02 -0.01 -0.03 -0.01 0.01 -0.01 -0.01 -0.05 -0.02 15 1 0.06 -0.24 0.10 0.11 -0.23 0.16 -0.24 -0.10 -0.26 16 1 -0.23 0.24 -0.19 -0.26 0.32 -0.23 0.06 -0.15 0.39 10 11 12 A A A Frequencies -- 823.1370 913.0056 1042.0546 Red. masses -- 3.3649 2.4649 1.6910 Frc consts -- 1.3433 1.2106 1.0818 IR Inten -- 0.1276 0.8143 4.9304 Raman Activ -- 15.4813 3.1849 3.7625 Depolar (P) -- 0.0888 0.7500 0.7500 Depolar (U) -- 0.1631 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.21 -0.15 0.16 -0.07 0.05 0.03 0.16 0.01 2 1 -0.13 0.05 -0.07 0.00 -0.22 0.12 -0.32 -0.13 0.16 3 1 0.16 0.16 -0.37 0.24 -0.09 -0.25 -0.16 0.26 -0.32 4 6 -0.05 0.21 0.15 0.16 0.07 0.05 0.03 -0.16 0.01 5 1 -0.16 0.16 0.37 0.24 0.09 -0.25 -0.16 -0.26 -0.32 6 1 0.13 0.05 0.07 0.00 0.22 0.12 -0.32 0.13 0.16 7 6 -0.10 -0.12 0.05 -0.15 -0.05 0.01 0.00 0.05 -0.04 8 1 -0.21 -0.17 -0.07 -0.09 -0.07 0.07 0.10 0.13 0.07 9 6 0.10 -0.12 -0.05 -0.15 0.05 0.01 0.00 -0.05 -0.04 10 1 0.21 -0.17 0.07 -0.09 0.07 0.07 0.10 -0.13 0.07 11 6 0.05 -0.08 0.05 -0.05 0.07 -0.04 -0.01 -0.04 0.02 12 1 0.08 -0.03 0.28 0.17 0.32 -0.21 0.17 0.17 0.14 13 1 -0.06 -0.06 -0.06 0.06 -0.20 0.03 0.04 -0.12 0.06 14 6 -0.05 -0.08 -0.05 -0.05 -0.07 -0.04 -0.01 0.04 0.02 15 1 0.06 -0.06 0.06 0.06 0.20 0.03 0.04 0.12 0.06 16 1 -0.08 -0.03 -0.28 0.17 -0.32 -0.21 0.17 -0.17 0.14 13 14 15 A A A Frequencies -- 1073.1256 1097.0424 1107.1049 Red. masses -- 2.0804 1.5020 1.2495 Frc consts -- 1.4115 1.0650 0.9023 IR Inten -- 0.0649 5.8345 100.2997 Raman Activ -- 6.6769 1.6948 1.0256 Depolar (P) -- 0.6842 0.1142 0.7500 Depolar (U) -- 0.8125 0.2050 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.05 -0.08 0.05 0.03 0.12 -0.01 -0.02 0.00 2 1 0.26 -0.17 -0.10 0.05 -0.35 0.14 0.05 0.02 -0.02 3 1 0.17 -0.04 -0.16 0.01 0.06 -0.28 0.02 -0.03 0.05 4 6 -0.18 -0.05 0.08 -0.05 0.03 -0.12 -0.01 0.02 0.00 5 1 -0.17 -0.04 0.16 -0.01 0.06 0.28 0.02 0.03 0.05 6 1 -0.26 -0.17 0.10 -0.05 -0.35 -0.14 0.05 -0.02 -0.02 7 6 0.03 0.01 0.01 0.03 -0.02 0.02 0.01 -0.01 0.01 8 1 -0.08 -0.15 -0.10 0.13 0.10 0.11 0.10 -0.15 0.13 9 6 -0.03 0.01 -0.01 -0.03 -0.02 -0.02 0.01 0.01 0.01 10 1 0.08 -0.15 0.10 -0.13 0.10 -0.11 0.10 0.15 0.13 11 6 -0.07 0.05 -0.03 -0.01 -0.03 -0.05 -0.05 -0.06 -0.07 12 1 0.17 0.31 -0.24 0.14 0.18 0.36 0.14 0.18 0.20 13 1 0.14 -0.18 0.14 -0.03 0.17 -0.03 0.28 0.37 0.36 14 6 0.07 0.05 0.03 0.01 -0.03 0.05 -0.05 0.06 -0.07 15 1 -0.14 -0.18 -0.14 0.03 0.17 0.03 0.28 -0.37 0.36 16 1 -0.17 0.31 0.24 -0.14 0.18 -0.36 0.14 -0.18 0.20 16 17 18 A A A Frequencies -- 1116.0600 1164.8749 1173.3619 Red. masses -- 1.2546 1.1674 1.2613 Frc consts -- 0.9207 0.9333 1.0231 IR Inten -- 37.4677 2.9181 1.7606 Raman Activ -- 3.1527 0.3215 6.0392 Depolar (P) -- 0.7470 0.7500 0.7317 Depolar (U) -- 0.8552 0.8571 0.8451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.03 0.00 -0.01 0.00 -0.03 0.00 -0.02 2 1 -0.04 0.12 -0.03 0.12 -0.05 -0.04 0.00 0.09 -0.04 3 1 -0.04 -0.01 0.10 -0.04 0.02 0.03 -0.10 0.03 0.12 4 6 0.03 -0.01 0.03 0.00 0.01 0.00 0.03 0.00 0.02 5 1 0.04 -0.01 -0.10 -0.04 -0.02 0.03 0.10 0.03 -0.12 6 1 0.04 0.12 0.03 0.12 0.05 -0.04 0.00 0.09 0.04 7 6 -0.02 0.01 -0.01 0.03 -0.04 0.05 -0.06 0.05 -0.05 8 1 -0.15 0.11 -0.17 -0.30 0.28 -0.36 0.23 -0.40 0.32 9 6 0.02 0.01 0.01 0.03 0.04 0.05 0.06 0.05 0.05 10 1 0.15 0.11 0.17 -0.30 -0.28 -0.36 -0.23 -0.40 -0.32 11 6 -0.05 -0.06 -0.05 -0.02 -0.03 -0.03 -0.03 -0.03 -0.02 12 1 0.12 0.14 0.13 0.17 0.21 0.28 0.19 0.24 0.17 13 1 0.30 0.32 0.39 -0.09 -0.04 -0.11 -0.03 -0.13 -0.04 14 6 0.05 -0.06 0.05 -0.02 0.03 -0.03 0.03 -0.03 0.02 15 1 -0.30 0.32 -0.39 -0.09 0.04 -0.11 0.03 -0.13 0.04 16 1 -0.12 0.14 -0.13 0.17 -0.21 0.28 -0.19 0.24 -0.17 19 20 21 A A A Frequencies -- 1222.5732 1241.2859 1359.4882 Red. masses -- 1.4826 1.6053 1.1573 Frc consts -- 1.3057 1.4573 1.2602 IR Inten -- 2.0585 2.5856 2.5309 Raman Activ -- 2.3344 0.7378 4.9359 Depolar (P) -- 0.7500 0.7349 0.7500 Depolar (U) -- 0.8571 0.8472 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.00 -0.03 0.03 0.10 -0.01 0.01 0.04 2 1 0.12 -0.14 -0.03 -0.19 -0.06 0.18 0.49 -0.32 -0.14 3 1 0.06 0.05 -0.12 -0.29 0.16 0.02 -0.29 0.15 0.08 4 6 0.04 -0.05 0.00 0.03 0.03 -0.10 -0.01 -0.01 0.04 5 1 0.06 -0.05 -0.12 0.29 0.16 -0.02 -0.29 -0.15 0.08 6 1 0.12 0.14 -0.03 0.19 -0.06 -0.18 0.49 0.32 -0.14 7 6 -0.10 0.00 0.02 -0.06 -0.05 0.06 0.00 0.05 -0.04 8 1 -0.16 -0.33 -0.03 -0.22 -0.18 -0.11 0.06 -0.04 0.04 9 6 -0.10 0.00 0.02 0.06 -0.05 -0.06 0.00 -0.05 -0.04 10 1 -0.16 0.33 -0.03 0.22 -0.18 0.11 0.06 0.04 0.04 11 6 0.08 -0.04 -0.01 -0.05 0.03 0.03 -0.01 0.02 0.01 12 1 -0.12 -0.23 0.30 0.08 0.16 -0.24 0.03 0.07 -0.06 13 1 -0.14 0.28 -0.17 0.10 -0.27 0.13 0.01 -0.06 0.01 14 6 0.08 0.04 -0.01 0.05 0.03 -0.03 -0.01 -0.02 0.01 15 1 -0.14 -0.28 -0.17 -0.10 -0.27 -0.13 0.01 0.06 0.01 16 1 -0.12 0.23 0.30 -0.08 0.16 0.24 0.03 -0.07 -0.06 22 23 24 A A A Frequencies -- 1417.7146 1476.3470 1479.0825 Red. masses -- 1.1694 1.2578 1.2602 Frc consts -- 1.3848 1.6152 1.6243 IR Inten -- 1.5393 2.3287 0.2066 Raman Activ -- 8.4540 20.2454 22.9030 Depolar (P) -- 0.7328 0.7500 0.3819 Depolar (U) -- 0.8458 0.8571 0.5527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 -0.01 0.00 0.00 -0.02 0.01 -0.02 2 1 -0.21 0.09 0.11 0.01 -0.04 0.00 0.25 -0.06 -0.13 3 1 0.54 -0.29 -0.17 -0.03 0.00 0.06 -0.04 0.03 0.01 4 6 0.03 -0.01 -0.04 -0.01 0.00 0.00 0.02 0.01 0.02 5 1 -0.54 -0.29 0.17 -0.03 0.00 0.06 0.04 0.03 -0.01 6 1 0.21 0.09 -0.11 0.01 0.04 0.00 -0.25 -0.06 0.13 7 6 -0.06 0.00 -0.01 -0.05 0.01 0.04 -0.05 -0.01 0.05 8 1 0.03 0.03 0.08 0.22 0.49 0.31 0.18 0.45 0.27 9 6 0.06 0.00 0.01 -0.05 -0.01 0.04 0.05 -0.01 -0.05 10 1 -0.03 0.03 -0.08 0.22 -0.49 0.31 -0.18 0.45 -0.27 11 6 -0.03 0.01 0.00 0.05 0.03 -0.06 -0.05 -0.02 0.06 12 1 0.02 0.06 -0.11 0.01 0.00 -0.01 0.00 0.01 -0.01 13 1 0.03 -0.04 0.05 -0.09 0.25 -0.18 0.08 -0.24 0.16 14 6 0.03 0.01 0.00 0.05 -0.03 -0.06 0.05 -0.02 -0.06 15 1 -0.03 -0.04 -0.05 -0.09 -0.25 -0.18 -0.08 -0.24 -0.16 16 1 -0.02 0.06 0.11 0.01 0.00 -0.01 0.00 0.01 0.01 25 26 27 A A A Frequencies -- 1509.3617 1532.3476 1609.2045 Red. masses -- 1.4407 1.3724 1.2071 Frc consts -- 1.9338 1.8987 1.8417 IR Inten -- 1.5693 5.4461 0.4445 Raman Activ -- 10.7497 3.6492 26.4324 Depolar (P) -- 0.1670 0.7500 0.7500 Depolar (U) -- 0.2862 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 -0.02 -0.09 0.08 0.04 0.00 0.03 -0.03 2 1 -0.52 0.20 0.23 0.22 -0.13 -0.08 -0.13 -0.15 0.05 3 1 -0.13 0.09 0.01 0.54 -0.23 -0.25 0.04 -0.01 0.19 4 6 -0.12 -0.04 0.02 -0.09 -0.08 0.04 0.00 -0.03 -0.03 5 1 0.13 0.09 -0.01 0.54 0.23 -0.25 0.04 0.01 0.19 6 1 0.52 0.20 -0.23 0.22 0.13 -0.08 -0.13 0.15 0.05 7 6 0.01 0.03 0.01 0.03 0.01 0.00 0.03 0.07 0.05 8 1 0.13 0.20 0.12 0.04 0.05 0.00 -0.11 -0.17 -0.08 9 6 -0.01 0.03 -0.01 0.03 -0.01 0.00 0.03 -0.07 0.05 10 1 -0.13 0.20 -0.12 0.04 -0.05 0.00 -0.11 0.17 -0.08 11 6 0.00 -0.03 0.03 -0.01 0.01 -0.01 -0.01 -0.01 0.01 12 1 -0.03 -0.06 0.08 0.01 0.03 -0.05 0.19 0.22 -0.36 13 1 0.03 -0.08 0.06 0.01 -0.01 0.01 -0.19 0.31 -0.14 14 6 0.00 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.01 15 1 -0.03 -0.08 -0.06 0.01 0.01 0.01 -0.19 -0.31 -0.14 16 1 0.03 -0.06 -0.08 0.01 -0.03 -0.05 0.19 -0.22 -0.36 28 29 30 A A A Frequencies -- 1618.9521 1647.2076 1657.6216 Red. masses -- 1.1636 1.0964 1.0710 Frc consts -- 1.7969 1.7527 1.7339 IR Inten -- 2.3678 4.8453 17.6637 Raman Activ -- 5.4566 17.6961 14.3038 Depolar (P) -- 0.3479 0.4994 0.7500 Depolar (U) -- 0.5162 0.6661 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.04 0.04 0.00 -0.03 0.04 2 1 0.03 -0.10 0.01 0.18 0.46 -0.09 0.16 0.42 -0.08 3 1 0.11 -0.07 0.04 -0.12 0.06 -0.47 -0.14 0.09 -0.43 4 6 0.01 0.00 -0.01 0.01 -0.04 -0.04 0.00 0.03 0.04 5 1 -0.11 -0.07 -0.04 0.12 0.06 0.47 -0.14 -0.09 -0.43 6 1 -0.03 -0.10 -0.01 -0.18 0.46 0.09 0.16 -0.42 -0.08 7 6 0.02 0.06 0.04 0.01 0.01 0.01 0.01 0.02 0.01 8 1 -0.10 -0.16 -0.07 -0.03 -0.05 -0.02 -0.02 -0.03 -0.01 9 6 -0.02 0.06 -0.04 -0.01 0.01 -0.01 0.01 -0.02 0.01 10 1 0.10 -0.16 0.07 0.03 -0.05 0.02 -0.02 0.03 -0.01 11 6 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 12 1 -0.21 -0.23 0.38 -0.02 -0.03 0.04 0.09 0.09 -0.15 13 1 0.21 -0.34 0.16 0.01 -0.04 0.01 -0.09 0.16 -0.06 14 6 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.01 0.01 15 1 -0.21 -0.34 -0.16 -0.01 -0.04 -0.01 -0.09 -0.16 -0.06 16 1 0.21 -0.23 -0.38 0.02 -0.03 -0.04 0.09 -0.09 -0.15 31 32 33 A A A Frequencies -- 1859.1807 1862.5379 3179.0125 Red. masses -- 3.9099 3.8577 1.0647 Frc consts -- 7.9627 7.8847 6.3395 IR Inten -- 8.2572 7.0381 14.0096 Raman Activ -- 6.0578 20.0054 39.4416 Depolar (P) -- 0.7500 0.0007 0.7500 Depolar (U) -- 0.8571 0.0015 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.01 0.02 0.02 0.05 -0.02 2 1 0.06 -0.12 0.00 0.05 -0.13 0.01 0.11 0.03 0.24 3 1 0.08 -0.07 0.08 0.14 -0.09 0.03 -0.30 -0.58 -0.05 4 6 0.00 0.02 0.01 0.00 -0.01 -0.02 0.02 -0.05 -0.02 5 1 0.08 0.07 0.08 -0.14 -0.09 -0.03 -0.30 0.58 -0.05 6 1 0.06 0.12 0.00 -0.05 -0.13 -0.01 0.11 -0.03 0.24 7 6 -0.04 -0.20 -0.17 0.04 0.20 0.17 0.00 0.00 0.00 8 1 0.21 0.19 0.02 -0.21 -0.19 -0.02 0.03 0.00 -0.03 9 6 -0.04 0.20 -0.17 -0.04 0.20 -0.17 0.00 0.00 0.00 10 1 0.21 -0.19 0.02 0.21 -0.19 0.02 0.03 0.00 -0.03 11 6 0.01 -0.18 0.17 0.01 -0.18 0.16 0.00 0.00 0.00 12 1 0.25 0.02 -0.22 0.24 0.02 -0.21 0.00 0.00 0.00 13 1 -0.28 0.25 -0.02 -0.27 0.26 -0.02 0.00 0.00 0.00 14 6 0.01 0.18 0.17 -0.01 -0.18 -0.16 0.00 0.00 0.00 15 1 -0.28 -0.25 -0.02 0.27 0.26 0.02 0.00 0.00 0.00 16 1 0.25 -0.02 -0.22 -0.24 0.02 0.21 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3192.4959 3207.0554 3220.4047 Red. masses -- 1.0588 1.1005 1.0950 Frc consts -- 6.3578 6.6689 6.6908 IR Inten -- 30.8421 14.7526 36.8612 Raman Activ -- 193.8395 134.7210 20.7161 Depolar (P) -- 0.0987 0.7370 0.7500 Depolar (U) -- 0.1797 0.8486 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 -0.03 -0.04 -0.04 -0.03 -0.02 -0.05 2 1 0.20 0.05 0.45 0.19 0.02 0.46 0.25 0.04 0.61 3 1 -0.23 -0.44 -0.04 0.22 0.44 0.02 0.11 0.23 0.00 4 6 0.00 0.03 0.03 0.03 -0.04 0.04 -0.03 0.02 -0.05 5 1 0.23 -0.44 0.04 -0.22 0.44 -0.02 0.11 -0.23 0.00 6 1 -0.20 0.05 -0.45 -0.19 0.02 -0.46 0.25 -0.04 0.61 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.01 0.04 0.00 0.00 0.00 0.02 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.01 -0.04 0.00 0.00 0.00 0.02 0.00 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3299.6667 3300.3492 3329.1653 Red. masses -- 1.0811 1.0811 1.0725 Frc consts -- 6.9351 6.9382 7.0037 IR Inten -- 39.2421 2.0153 13.4659 Raman Activ -- 15.5170 108.7903 30.6527 Depolar (P) -- 0.7500 0.4932 0.7500 Depolar (U) -- 0.8571 0.6606 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 0.01 3 1 0.01 0.02 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.02 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 6 1 -0.01 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 0.01 7 6 -0.04 0.00 0.04 -0.04 0.00 0.04 0.01 -0.01 -0.02 8 1 0.49 -0.04 -0.43 0.49 -0.04 -0.43 -0.18 0.02 0.16 9 6 -0.04 0.00 0.04 0.04 0.00 -0.04 0.01 0.01 -0.02 10 1 0.49 0.04 -0.43 -0.49 -0.04 0.43 -0.18 -0.02 0.16 11 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.04 0.03 12 1 -0.18 0.16 -0.01 0.19 -0.16 0.01 -0.39 0.33 -0.02 13 1 0.07 0.01 -0.06 -0.07 -0.01 0.06 0.31 0.04 -0.28 14 6 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.04 0.03 15 1 0.07 -0.01 -0.06 0.07 -0.01 -0.06 0.31 -0.04 -0.28 16 1 -0.18 -0.16 -0.01 -0.19 -0.16 -0.01 -0.39 -0.33 -0.02 40 41 42 A A A Frequencies -- 3329.3826 3400.7267 3401.7421 Red. masses -- 1.0724 1.1128 1.1125 Frc consts -- 7.0035 7.5828 7.5847 IR Inten -- 6.0371 31.4910 3.9959 Raman Activ -- 233.6561 48.8923 40.5226 Depolar (P) -- 0.0760 0.7500 0.6725 Depolar (U) -- 0.1413 0.8571 0.8042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 3 1 0.01 0.02 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 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 7 6 0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 8 1 -0.18 0.02 0.16 -0.05 0.01 0.05 -0.06 0.01 0.05 9 6 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.18 0.02 -0.16 -0.05 -0.01 0.05 0.06 0.01 -0.05 11 6 -0.01 0.04 -0.03 0.06 -0.02 -0.03 -0.06 0.02 0.03 12 1 0.39 -0.33 0.02 -0.31 0.27 -0.02 0.31 -0.28 0.02 13 1 -0.31 -0.04 0.28 -0.41 -0.07 0.38 0.41 0.07 -0.38 14 6 0.01 0.04 0.03 0.06 0.02 -0.03 0.06 0.02 -0.03 15 1 0.31 -0.04 -0.28 -0.41 0.07 0.38 -0.41 0.07 0.38 16 1 -0.39 -0.33 -0.02 -0.31 -0.27 -0.02 -0.31 -0.28 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 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 -- 340.83617 695.34480 833.47331 X 0.99996 0.00000 -0.00891 Y 0.00000 1.00000 0.00000 Z 0.00891 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25412 0.12456 0.10392 Rotational constants (GHZ): 5.29504 2.59546 2.16533 Zero-point vibrational energy 402564.2 (Joules/Mol) 96.21514 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 163.72 197.49 218.90 415.53 452.30 (Kelvin) 763.36 847.71 905.23 986.29 1184.31 1313.61 1499.28 1543.99 1578.40 1592.88 1605.76 1675.99 1688.20 1759.01 1785.93 1956.00 2039.77 2124.13 2128.07 2171.63 2204.70 2315.28 2329.31 2369.96 2384.94 2674.94 2679.77 4573.88 4593.28 4614.23 4633.44 4747.48 4748.46 4789.92 4790.23 4892.88 4894.34 Zero-point correction= 0.153329 (Hartree/Particle) Thermal correction to Energy= 0.160015 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122883 Sum of electronic and zero-point Energies= -231.534388 Sum of electronic and thermal Energies= -231.527701 Sum of electronic and thermal Enthalpies= -231.526757 Sum of electronic and thermal Free Energies= -231.564833 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.250 80.138 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.782 Vibrational 98.634 17.289 14.227 Vibration 1 0.607 1.938 3.203 Vibration 2 0.614 1.916 2.842 Vibration 3 0.619 1.900 2.645 Vibration 4 0.685 1.695 1.481 Vibration 5 0.702 1.646 1.339 Vibration 6 0.886 1.182 0.586 Vibration 7 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.300469D-56 -56.522200 -130.147175 Total V=0 0.100904D+15 14.003910 32.245194 Vib (Bot) 0.646156D-69 -69.189663 -159.315086 Vib (Bot) 1 0.179839D+01 0.254885 0.586894 Vib (Bot) 2 0.148243D+01 0.170974 0.393682 Vib (Bot) 3 0.133190D+01 0.124472 0.286607 Vib (Bot) 4 0.662567D+00 -0.178770 -0.411633 Vib (Bot) 5 0.599983D+00 -0.221861 -0.510854 Vib (Bot) 6 0.301273D+00 -0.521040 -1.199739 Vib (Bot) 7 0.256249D+00 -0.591338 -1.361606 Vib (V=0) 0.216994D+02 1.336447 3.077284 Vib (V=0) 1 0.236661D+01 0.374126 0.861457 Vib (V=0) 2 0.206448D+01 0.314810 0.724878 Vib (V=0) 3 0.192266D+01 0.283902 0.653709 Vib (V=0) 4 0.133006D+01 0.123870 0.285222 Vib (V=0) 5 0.128101D+01 0.107553 0.247650 Vib (V=0) 6 0.108375D+01 0.034930 0.080428 Vib (V=0) 7 0.106184D+01 0.026059 0.060003 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.159098D+06 5.201665 11.977277 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003744 0.000002012 0.000021227 2 1 -0.000001764 0.000005304 0.000013604 3 1 0.000006450 0.000010039 -0.000005016 4 6 0.000003748 0.000002009 -0.000021225 5 1 -0.000006451 0.000010041 0.000005016 6 1 0.000001763 0.000005305 -0.000013606 7 6 0.000033659 -0.000026996 0.000010836 8 1 -0.000007215 -0.000006706 -0.000001050 9 6 -0.000033657 -0.000026992 -0.000010843 10 1 0.000007213 -0.000006705 0.000001052 11 6 0.000001220 -0.000018999 0.000036106 12 1 0.000011982 0.000020652 -0.000008978 13 1 -0.000010196 0.000014690 -0.000035425 14 6 -0.000001213 -0.000018996 -0.000036089 15 1 0.000010184 0.000014691 0.000035413 16 1 -0.000011979 0.000020653 0.000008979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036106 RMS 0.000016857 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) 0.000002( 17) 0.000021( 33) 2 H -0.000002( 2) 0.000005( 18) 0.000014( 34) 3 H 0.000006( 3) 0.000010( 19) -0.000005( 35) 4 C 0.000004( 4) 0.000002( 20) -0.000021( 36) 5 H -0.000006( 5) 0.000010( 21) 0.000005( 37) 6 H 0.000002( 6) 0.000005( 22) -0.000014( 38) 7 C 0.000034( 7) -0.000027( 23) 0.000011( 39) 8 H -0.000007( 8) -0.000007( 24) -0.000001( 40) 9 C -0.000034( 9) -0.000027( 25) -0.000011( 41) 10 H 0.000007( 10) -0.000007( 26) 0.000001( 42) 11 C 0.000001( 11) -0.000019( 27) 0.000036( 43) 12 H 0.000012( 12) 0.000021( 28) -0.000009( 44) 13 H -0.000010( 13) 0.000015( 29) -0.000035( 45) 14 C -0.000001( 14) -0.000019( 30) -0.000036( 46) 15 H 0.000010( 15) 0.000015( 31) 0.000035( 47) 16 H -0.000012( 16) 0.000021( 32) 0.000009( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000036106 RMS 0.000016857 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 --- 0.00109 0.00123 0.00241 0.00691 0.00958 Eigenvalues --- 0.01997 0.02188 0.03131 0.03650 0.05933 Eigenvalues --- 0.05984 0.06240 0.06438 0.06753 0.07721 Eigenvalues --- 0.08172 0.09256 0.10524 0.12445 0.13988 Eigenvalues --- 0.14365 0.14729 0.19939 0.20801 0.20880 Eigenvalues --- 0.24538 0.27527 0.28149 0.35860 0.45042 Eigenvalues --- 0.52220 0.63812 0.74187 0.80731 0.81857 Eigenvalues --- 0.85788 0.88233 0.93676 1.05182 1.06289 Eigenvalues --- 1.70423 1.70443 Angle between quadratic step and forces= 75.88 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000028 0.000000 0.000000 0.000030 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.08492 0.00000 0.00000 -0.00003 -0.00006 1.08487 Y1 1.93093 0.00000 0.00000 0.00038 0.00035 1.93128 Z1 -0.96873 0.00002 0.00000 0.00002 -0.00001 -0.96875 X2 0.30644 0.00000 0.00000 -0.00016 -0.00025 0.30619 Y2 1.80962 0.00001 0.00000 0.00090 0.00087 1.81049 Z2 -2.86480 0.00001 0.00000 0.00007 0.00006 -2.86474 X3 2.03288 0.00001 0.00000 0.00036 0.00033 2.03321 Y3 3.75136 0.00001 0.00000 0.00019 0.00017 3.75153 Z3 -0.85999 -0.00001 0.00000 0.00028 0.00022 -0.85978 X4 -1.08492 0.00000 0.00000 0.00003 0.00006 -1.08487 Y4 1.93093 0.00000 0.00000 0.00038 0.00035 1.93128 Z4 0.96873 -0.00002 0.00000 -0.00002 0.00001 0.96875 X5 -2.03288 -0.00001 0.00000 -0.00036 -0.00033 -2.03321 Y5 3.75136 0.00001 0.00000 0.00019 0.00017 3.75153 Z5 0.85999 0.00001 0.00000 -0.00028 -0.00022 0.85977 X6 -0.30644 0.00000 0.00000 0.00016 0.00025 -0.30619 Y6 1.80962 0.00001 0.00000 0.00090 0.00087 1.81049 Z6 2.86480 -0.00001 0.00000 -0.00007 -0.00006 2.86474 X7 -3.08369 0.00003 0.00000 0.00041 0.00043 -3.08326 Y7 -0.09208 -0.00003 0.00000 -0.00004 -0.00007 -0.09215 Z7 0.64222 0.00001 0.00000 0.00023 0.00032 0.64254 X8 -4.61101 -0.00001 0.00000 -0.00026 -0.00020 -4.61121 Y8 0.02957 -0.00001 0.00000 0.00040 0.00037 0.02994 Z8 1.98228 0.00000 0.00000 -0.00055 -0.00041 1.98186 X9 3.08369 -0.00003 0.00000 -0.00041 -0.00043 3.08326 Y9 -0.09208 -0.00003 0.00000 -0.00004 -0.00007 -0.09215 Z9 -0.64222 -0.00001 0.00000 -0.00023 -0.00032 -0.64254 X10 4.61101 0.00001 0.00000 0.00026 0.00020 4.61121 Y10 0.02957 -0.00001 0.00000 0.00040 0.00037 0.02995 Z10 -1.98228 0.00000 0.00000 0.00056 0.00042 -1.98186 X11 3.13925 0.00000 0.00000 -0.00108 -0.00104 3.13820 Y11 -1.88184 -0.00002 0.00000 -0.00050 -0.00053 -1.88237 Z11 1.08304 0.00004 0.00000 -0.00068 -0.00077 1.08226 X12 4.67279 0.00001 0.00000 -0.00086 -0.00082 4.67197 Y12 -3.20700 0.00002 0.00000 -0.00019 -0.00022 -3.20722 Z12 1.17269 -0.00001 0.00000 -0.00035 -0.00049 1.17220 X13 1.66386 -0.00001 0.00000 -0.00203 -0.00196 1.66190 Y13 -2.12563 0.00001 0.00000 -0.00092 -0.00095 -2.12658 Z13 2.44957 -0.00004 0.00000 -0.00187 -0.00192 2.44765 X14 -3.13925 0.00000 0.00000 0.00108 0.00104 -3.13820 Y14 -1.88184 -0.00002 0.00000 -0.00050 -0.00053 -1.88237 Z14 -1.08304 -0.00004 0.00000 0.00068 0.00077 -1.08226 X15 -1.66385 0.00001 0.00000 0.00203 0.00196 -1.66190 Y15 -2.12564 0.00001 0.00000 -0.00092 -0.00095 -2.12658 Z15 -2.44957 0.00004 0.00000 0.00187 0.00192 -2.44765 X16 -4.67279 -0.00001 0.00000 0.00085 0.00082 -4.67197 Y16 -3.20700 0.00002 0.00000 -0.00019 -0.00022 -3.20722 Z16 -1.17269 0.00001 0.00000 0.00035 0.00049 -1.17220 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001960 0.001800 NO RMS Displacement 0.000739 0.001200 YES Predicted change in Energy=-7.319088D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|24-Nov-2015|0||# FREQ RHF/3-2 1G GEOM=CONNECTIVITY||Title Card Required||0,1|C,0.5741163607,1.021805 5596,-0.5126309907|H,0.1621612107,0.9576097196,-1.5159853607|H,1.07575 17507,1.9851364896,-0.4550895507|C,-0.5741167293,1.0218055496,0.512630 8293|H,-1.0757520793,1.9851364896,0.4550893793|H,-0.1621616893,0.95760 96696,1.5159852493|C,-1.6318172693,-0.0487257204,0.3398498693|H,-2.440 0425493,0.0156494696,1.0489757593|C,1.6318169007,-0.0487257404,-0.3398 502607|H,2.4400413007,0.0156485896,-1.0489772407|C,1.6612179707,-0.995 8268904,0.5731181693|H,2.4727362507,-1.6970724104,0.6205596593|H,0.880 4756207,-1.1248364004,1.2962574393|C,-1.6612172893,-0.9958277904,-0.57 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-0.00000176,-0.00000530,0.00001361,-0.00003366,0.00002700,-0.00001084, 0.00000722,0.00000671,0.00000105,0.00003366,0.00002699,0.00001084,-0.0 0000721,0.00000671,-0.00000105,-0.00000122,0.00001900,-0.00003611,-0.0 0001198,-0.00002065,0.00000898,0.00001020,-0.00001469,0.00003543,0.000 00121,0.00001900,0.00003609,-0.00001018,-0.00001469,-0.00003541,0.0000 1198,-0.00002065,-0.00000898|||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Nov 24 23:05:19 2015.