Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5152. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\diene_pm6 _freq.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 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 1.84871 0.72922 0.00113 C 0.69033 1.41625 0.00163 C -0.6204 -0.74362 0.00015 C 0.6907 -1.4161 -0.00177 C 1.84892 -0.72887 -0.00109 H 2.816 1.22864 0.00235 H 0.675 2.5062 0.00329 H 0.67579 -2.50597 -0.00344 H 2.81616 -1.22826 -0.002 C -1.75024 -1.47089 0.00224 H -1.76128 -2.5502 0.00198 H -2.74006 -1.03904 0.00438 C -1.75064 1.47052 -0.00222 H -2.74031 1.03836 -0.00379 H -1.76195 2.54981 -0.00269 C -0.62061 0.74357 -0.00009 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 1.848712 0.729223 0.001128 2 6 0 0.690333 1.416253 0.001630 3 6 0 -0.620404 -0.743622 0.000149 4 6 0 0.690695 -1.416103 -0.001768 5 6 0 1.848922 -0.728867 -0.001086 6 1 0 2.816004 1.228638 0.002345 7 1 0 0.675004 2.506199 0.003294 8 1 0 0.675788 -2.505966 -0.003435 9 1 0 2.816156 -1.228258 -0.001996 10 6 0 -1.750242 -1.470894 0.002235 11 1 0 -1.761276 -2.550199 0.001982 12 1 0 -2.740059 -1.039037 0.004383 13 6 0 -1.750637 1.470515 -0.002217 14 1 0 -2.740314 1.038357 -0.003793 15 1 0 -1.761949 2.549811 -0.002694 16 6 0 -0.620605 0.743570 -0.000086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.875032 2.526479 0.000000 4 C 2.437916 2.832358 1.473504 0.000000 5 C 1.458092 2.438006 2.469370 1.346768 0.000000 6 H 1.088609 2.133935 3.962160 3.392876 2.183366 7 H 2.129610 1.090055 3.498489 3.922337 3.441476 8 H 3.441253 3.922249 2.187689 1.089966 2.129397 9 H 2.183504 3.393019 3.470565 2.133746 1.088547 10 C 4.218173 3.780479 1.343675 2.441555 3.674860 11 H 4.877153 4.662953 2.136659 2.701546 4.043611 12 H 4.917680 4.218536 2.140146 3.451418 4.599455 13 C 3.674893 2.441576 2.485927 3.780564 4.218306 14 H 4.599429 3.451402 2.769383 4.218554 4.917741 15 H 4.043690 2.701603 3.485661 4.663039 4.877307 16 C 2.469359 1.473453 1.487192 2.526598 2.875176 6 7 8 9 10 6 H 0.000000 7 H 2.493200 0.000000 8 H 4.304396 5.012170 0.000000 9 H 2.456900 4.304733 2.492732 0.000000 10 C 5.304533 4.658228 2.637618 4.572842 0.000000 11 H 5.935579 5.612720 2.437471 4.764497 1.079361 12 H 6.001016 4.922535 3.717520 5.559440 1.079927 13 C 4.573044 2.637500 4.658320 5.304618 2.941412 14 H 5.559579 3.717393 4.922599 6.000992 2.697521 15 H 4.764785 2.437351 5.612793 5.935727 4.020725 16 C 3.470674 2.187573 3.498590 3.962251 2.485948 11 12 13 14 15 11 H 0.000000 12 H 1.800453 0.000000 13 C 4.020730 2.697564 0.000000 14 H 3.719715 2.077410 1.079918 0.000000 15 H 5.100012 3.719755 1.079355 1.800470 0.000000 16 C 3.485692 2.769439 1.343661 2.140112 2.136628 16 16 C 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 -1.848712 -0.729223 0.001128 2 6 0 -0.690333 -1.416253 0.001630 3 6 0 0.620404 0.743622 0.000149 4 6 0 -0.690695 1.416103 -0.001768 5 6 0 -1.848922 0.728867 -0.001086 6 1 0 -2.816004 -1.228637 0.002345 7 1 0 -0.675005 -2.506199 0.003294 8 1 0 -0.675787 2.505966 -0.003435 9 1 0 -2.816156 1.228259 -0.001996 10 6 0 1.750242 1.470893 0.002235 11 1 0 1.761277 2.550198 0.001982 12 1 0 2.740059 1.039036 0.004383 13 6 0 1.750637 -1.470516 -0.002217 14 1 0 2.740314 -1.038358 -0.003793 15 1 0 1.761948 -2.549812 -0.002694 16 6 0 0.620605 -0.743570 -0.000086 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178653 2.3559509 1.3601354 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6695576068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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. SCF Done: E(RPM6) = 0.872907616360E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=5.00D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=3.00D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=5.00D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.96D-08 Max=2.71D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.22D-09 Max=4.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) Virtual (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 -- -1.08636 -1.00946 -0.98692 -0.89957 -0.83295 Alpha occ. eigenvalues -- -0.76419 -0.71653 -0.62562 -0.60226 -0.58931 Alpha occ. eigenvalues -- -0.52461 -0.52045 -0.50343 -0.48950 -0.48383 Alpha occ. eigenvalues -- -0.44508 -0.42340 -0.39637 -0.39490 -0.31569 Alpha virt. eigenvalues -- -0.02504 0.04196 0.04229 0.09829 0.14378 Alpha virt. eigenvalues -- 0.14641 0.15764 0.17104 0.19248 0.20047 Alpha virt. eigenvalues -- 0.20135 0.21486 0.21791 0.22058 0.22229 Alpha virt. eigenvalues -- 0.22520 0.22716 0.23030 0.23123 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169400 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937959 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169370 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138228 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853885 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849271 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849289 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365887 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843603 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841802 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.365891 0.000000 0.000000 0.000000 14 H 0.000000 0.841798 0.000000 0.000000 15 H 0.000000 0.000000 0.843603 0.000000 16 C 0.000000 0.000000 0.000000 3.937957 Mulliken charges: 1 1 C -0.138173 2 C -0.169400 3 C 0.062041 4 C -0.169370 5 C -0.138228 6 H 0.146115 7 H 0.150729 8 H 0.150711 9 H 0.146115 10 C -0.365887 11 H 0.156397 12 H 0.158198 13 C -0.365891 14 H 0.158202 15 H 0.156397 16 C 0.062043 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007943 2 C -0.018670 3 C 0.062041 4 C -0.018659 5 C 0.007887 10 C -0.051292 13 C -0.051292 16 C 0.062043 APT charges: 1 1 C -0.153139 2 C -0.193680 3 C 0.072063 4 C -0.193620 5 C -0.153252 6 H 0.178361 7 H 0.172882 8 H 0.172866 9 H 0.178362 10 C -0.463111 11 H 0.221120 12 H 0.165504 13 C -0.463140 14 H 0.165507 15 H 0.221123 16 C 0.072106 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025221 2 C -0.020798 3 C 0.072063 4 C -0.020754 5 C 0.025110 10 C -0.076487 13 C -0.076509 16 C 0.072106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2475 Y= 0.0001 Z= 0.0002 Tot= 0.2475 N-N= 1.866695576068D+02 E-N=-3.231351099587D+02 KE=-2.480854534156D+01 Exact polarizability: 107.305 -0.003 101.933 -0.002 0.043 13.025 Approx polarizability: 84.756 -0.001 65.502 -0.001 0.013 8.423 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.0298 -4.1052 -0.2869 -0.0049 0.0958 1.2279 Low frequencies --- 4.4477 194.3336 337.0067 Diagonal vibrational polarizability: 2.6917051 2.6599965 10.8111361 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 -- 3.7379 194.3336 337.0067 Red. masses -- 3.1286 3.1721 2.5153 Frc consts -- 0.0000 0.0706 0.1683 IR Inten -- 0.0000 0.8222 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 6 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 7 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 8 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 9 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 0.00 10 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 11 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 12 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 13 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 14 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 5 6 A A A Frequencies -- 386.0799 410.8988 419.8394 Red. masses -- 2.0932 2.2731 2.9193 Frc consts -- 0.1838 0.2261 0.3032 IR Inten -- 0.0000 9.3460 2.1027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 -0.02 0.00 3 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 -0.19 0.00 4 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 -0.02 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 0.12 0.00 6 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 0.18 0.00 7 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 -0.02 0.01 8 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 -0.02 0.01 9 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 0.18 0.00 10 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 0.04 0.00 11 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 0.05 0.00 12 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 0.32 0.00 13 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 0.04 0.00 14 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 0.32 0.00 15 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 0.05 0.00 16 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 -0.19 0.00 7 8 9 A A A Frequencies -- 473.4937 553.9837 576.2999 Red. masses -- 4.7312 6.8548 1.0735 Frc consts -- 0.6250 1.2395 0.2101 IR Inten -- 0.4063 0.8637 12.3131 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 -0.02 3 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 0.05 4 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 -0.02 5 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 0.01 6 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 -0.11 7 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 -0.25 8 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 -0.25 9 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 -0.11 10 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 -0.01 11 1 0.13 -0.18 -0.01 0.16 0.02 0.00 0.00 0.00 0.43 12 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 -0.48 13 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 -0.01 14 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 -0.48 15 1 -0.13 -0.18 -0.01 0.16 -0.02 0.00 0.00 0.00 0.43 16 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 594.8145 707.6475 805.2119 Red. masses -- 1.1185 2.6668 1.2630 Frc consts -- 0.2332 0.7868 0.4825 IR Inten -- 0.0001 0.0001 72.9796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 3 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 7 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 8 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 9 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 12 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 14 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 15 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 16 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.5979 836.8491 895.6339 Red. masses -- 5.9945 3.4515 1.5248 Frc consts -- 2.3609 1.4241 0.7207 IR Inten -- 1.9263 0.7495 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 2 6 0.07 -0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 3 6 0.13 -0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 -0.07 -0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 5 6 -0.31 0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 6 1 0.34 0.05 -0.01 -0.14 0.11 0.00 0.00 0.00 -0.39 7 1 -0.09 -0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 8 1 0.09 -0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 9 1 -0.34 0.05 -0.01 -0.14 -0.11 0.00 0.00 0.00 0.39 10 6 0.15 0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 1 0.02 0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 12 1 0.22 0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 13 6 -0.15 0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 14 1 -0.22 0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 15 1 -0.02 0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 16 6 -0.13 -0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 16 17 18 A A A Frequencies -- 951.4766 954.1317 958.7848 Red. masses -- 1.5677 1.5651 1.4499 Frc consts -- 0.8362 0.8395 0.7853 IR Inten -- 5.9336 2.6607 0.0371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 5 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 1 -0.08 0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 7 1 -0.05 -0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 8 1 -0.06 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 9 1 -0.08 -0.05 0.00 0.08 0.16 0.00 0.00 0.00 -0.42 10 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 11 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 12 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 13 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 14 1 0.27 -0.44 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 16 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 983.5971 1028.9676 1036.5510 Red. masses -- 1.6677 1.3931 1.3616 Frc consts -- 0.9506 0.8690 0.8620 IR Inten -- 0.0000 0.0009 187.9374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 4 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 7 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 8 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 9 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 10 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 11 1 0.00 0.00 -0.05 0.00 0.00 0.48 0.00 0.00 -0.49 12 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 13 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 14 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 16 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 22 23 24 A A A Frequencies -- 1099.2871 1163.5810 1194.5035 Red. masses -- 1.8763 1.4187 1.0637 Frc consts -- 1.3359 1.1317 0.8942 IR Inten -- 3.3531 16.1348 3.3718 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 3 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 4 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 5 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 7 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 8 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 9 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 10 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 11 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 12 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 13 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 14 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 15 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 16 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1267.9983 1314.9618 1330.1223 Red. masses -- 1.3566 1.2508 1.1719 Frc consts -- 1.2851 1.2743 1.2216 IR Inten -- 0.0108 7.3827 33.1134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 -0.05 0.00 -0.02 -0.05 0.00 2 6 0.01 0.03 0.00 0.07 0.04 0.00 0.02 -0.02 0.00 3 6 0.07 -0.09 0.00 0.00 -0.05 0.00 0.06 -0.02 0.00 4 6 -0.01 0.03 0.00 -0.07 0.04 0.00 0.02 0.02 0.00 5 6 0.00 0.02 0.00 -0.01 -0.05 0.00 -0.02 0.05 0.00 6 1 0.00 0.04 0.00 -0.17 0.33 0.00 -0.06 0.04 0.00 7 1 0.67 0.04 0.00 -0.16 0.02 0.00 -0.21 -0.02 0.00 8 1 -0.67 0.04 0.00 0.16 0.02 0.00 -0.21 0.02 0.00 9 1 0.00 0.04 0.00 0.17 0.33 0.00 -0.06 -0.04 0.00 10 6 -0.01 0.04 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 11 1 0.14 0.02 0.00 0.43 -0.01 0.00 -0.44 0.02 0.00 12 1 -0.04 -0.08 0.00 0.14 0.34 0.00 -0.18 -0.46 0.00 13 6 0.01 0.04 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 14 1 0.04 -0.08 0.00 -0.14 0.34 0.00 -0.18 0.46 0.00 15 1 -0.14 0.02 0.00 -0.43 -0.01 0.00 -0.44 -0.02 0.00 16 6 -0.07 -0.09 0.00 0.00 -0.05 0.00 0.06 0.02 0.00 28 29 30 A A A Frequencies -- 1354.5846 1378.2441 1415.1363 Red. masses -- 1.5144 1.7739 6.0239 Frc consts -- 1.6372 1.9853 7.1076 IR Inten -- 2.0729 4.0163 23.4249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 2 6 -0.08 -0.05 0.00 -0.07 0.01 0.00 0.19 0.13 0.00 3 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 0.08 -0.05 0.00 -0.07 -0.01 0.00 0.19 -0.13 0.00 5 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 6 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 7 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 8 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 9 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 10 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 12 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 13 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 14 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 15 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 16 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 31 32 33 A A A Frequencies -- 1715.6426 1748.4113 1748.4496 Red. masses -- 10.1104 9.5056 9.7007 Frc consts -- 17.5337 17.1205 17.4728 IR Inten -- 0.3062 0.9359 1.2710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.00 0.19 -0.09 0.00 0.19 -0.15 0.00 2 6 0.40 -0.18 0.00 -0.18 0.08 0.00 -0.15 0.10 0.00 3 6 -0.14 -0.08 0.00 0.43 0.28 0.00 -0.22 -0.22 0.00 4 6 0.40 0.18 0.00 0.23 0.13 0.00 0.01 -0.02 0.00 5 6 -0.31 -0.30 0.00 -0.27 -0.17 0.00 0.01 0.05 0.00 6 1 -0.22 0.05 0.00 0.01 0.17 0.00 0.09 0.07 0.00 7 1 -0.04 -0.16 0.00 0.01 0.07 0.00 -0.12 0.11 0.00 8 1 -0.04 0.16 0.00 0.07 0.12 0.00 -0.09 -0.03 0.00 9 1 -0.22 -0.05 0.00 -0.07 0.18 0.00 0.06 0.07 0.00 10 6 0.07 0.06 0.00 -0.37 -0.23 0.00 0.19 0.13 0.00 11 1 0.01 0.06 0.00 0.02 -0.23 0.00 0.03 0.12 0.00 12 1 0.03 -0.01 0.00 -0.22 0.12 0.00 0.11 -0.05 0.00 13 6 0.07 -0.06 0.00 0.15 -0.08 0.00 0.39 -0.25 0.00 14 1 0.03 0.01 0.00 0.09 0.05 0.00 0.23 0.12 0.00 15 1 0.01 -0.06 0.00 -0.04 -0.09 0.00 0.01 -0.24 0.00 16 6 -0.14 0.08 0.00 -0.17 0.06 0.00 -0.45 0.35 0.00 34 35 36 A A A Frequencies -- 1765.7838 2727.3391 2727.4136 Red. masses -- 9.7942 1.0956 1.0942 Frc consts -- 17.9926 4.8015 4.7958 IR Inten -- 0.0402 43.1851 36.9771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.35 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.29 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.29 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.20 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 7 1 -0.10 -0.15 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 8 1 0.10 -0.15 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 9 1 0.04 -0.20 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 10 6 -0.18 -0.12 0.00 0.04 -0.06 0.00 0.03 -0.04 0.00 11 1 0.02 -0.12 0.00 0.04 0.55 0.00 0.03 0.35 0.00 12 1 -0.10 0.04 0.00 -0.59 0.21 0.00 -0.37 0.14 0.00 13 6 0.18 -0.12 0.00 0.03 0.04 0.00 -0.04 -0.06 0.00 14 1 0.10 0.04 0.00 -0.38 -0.13 0.00 0.58 0.21 0.00 15 1 -0.02 -0.12 0.00 0.03 -0.35 0.00 -0.04 0.55 0.00 16 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2745.1481 2748.7324 2755.8456 Red. masses -- 1.0701 1.0693 1.0733 Frc consts -- 4.7511 4.7600 4.8026 IR Inten -- 99.2209 37.6339 95.5776 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.02 0.00 0.00 -0.04 -0.02 0.00 2 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 5 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 6 1 -0.40 -0.20 0.00 0.30 0.15 0.00 0.50 0.25 0.00 7 1 -0.01 0.57 0.00 0.01 -0.59 0.00 -0.01 0.44 0.00 8 1 0.01 0.53 0.00 0.01 0.62 0.00 0.01 0.43 0.00 9 1 0.38 -0.19 0.00 0.33 -0.17 0.00 -0.48 0.24 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 12 1 -0.06 0.02 0.00 -0.06 0.02 0.00 -0.05 0.02 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.02 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 15 1 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2764.7099 2782.0636 2788.8399 Red. masses -- 1.0802 1.0543 1.0545 Frc consts -- 4.8645 4.8079 4.8322 IR Inten -- 192.0073 239.9283 114.5840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 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 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.53 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 7 1 -0.01 0.34 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 8 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 9 1 0.55 -0.28 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 11 1 0.00 0.06 0.00 0.01 0.53 0.00 0.01 0.53 0.00 12 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 13 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 14 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 15 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.85045 766.035161326.88349 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15443 0.11307 0.06528 Rotational constants (GHZ): 3.21787 2.35595 1.36014 Zero-point vibrational energy 325765.5 (Joules/Mol) 77.85982 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 5.38 279.60 484.88 555.48 591.19 (Kelvin) 604.05 681.25 797.06 829.17 855.80 1018.15 1158.52 1176.34 1204.04 1288.62 1368.96 1372.78 1379.48 1415.18 1480.45 1491.36 1581.63 1674.13 1718.62 1824.36 1891.93 1913.75 1948.94 1982.98 2036.06 2468.42 2515.57 2515.63 2540.57 3924.03 3924.13 3949.65 3954.81 3965.04 3977.80 4002.76 4012.51 Zero-point correction= 0.124078 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090339 Sum of electronic and zero-point Energies= 0.211368 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.177630 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.509 88.021 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.547 20.349 Vibration 1 0.593 1.987 9.966 Vibration 2 0.635 1.848 2.186 Vibration 3 0.718 1.602 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.447 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.083 0.492 Vibration 10 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.279854D-41 -41.553069 -95.679477 Total V=0 0.329994D+16 15.518506 35.732681 Vib (Bot) 0.248155D-54 -54.605277 -125.733296 Vib (Bot) 1 0.554384D+02 1.743810 4.015272 Vib (Bot) 2 0.102824D+01 0.012095 0.027849 Vib (Bot) 3 0.552022D+00 -0.258043 -0.594167 Vib (Bot) 4 0.466311D+00 -0.331325 -0.762903 Vib (Bot) 5 0.430284D+00 -0.366245 -0.843310 Vib (Bot) 6 0.418281D+00 -0.378532 -0.871601 Vib (Bot) 7 0.355183D+00 -0.449548 -1.035122 Vib (Bot) 8 0.282196D+00 -0.549450 -1.265154 Vib (Bot) 9 0.265394D+00 -0.576109 -1.326540 Vib (Bot) 10 0.252374D+00 -0.597956 -1.376844 Vib (V=0) 0.292616D+03 2.466298 5.678862 Vib (V=0) 1 0.559406D+02 1.747727 4.024291 Vib (V=0) 2 0.164336D+01 0.215734 0.496745 Vib (V=0) 3 0.124480D+01 0.095100 0.218976 Vib (V=0) 4 0.118370D+01 0.073242 0.168645 Vib (V=0) 5 0.115965D+01 0.064329 0.148122 Vib (V=0) 6 0.115189D+01 0.061411 0.141403 Vib (V=0) 7 0.111331D+01 0.046618 0.107342 Vib (V=0) 8 0.107414D+01 0.031060 0.071518 Vib (V=0) 9 0.106607D+01 0.027785 0.063978 Vib (V=0) 10 0.106008D+01 0.025340 0.058347 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270278D+06 5.431811 12.507206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051254 0.000048999 0.000001126 2 6 0.000073760 -0.000014212 0.000010065 3 6 0.000011530 -0.000237982 -0.000005677 4 6 0.000022826 0.000054173 0.000005320 5 6 -0.000079758 -0.000017419 0.000006244 6 1 0.000022366 0.000050662 -0.000001845 7 1 -0.000033035 -0.000016382 -0.000003392 8 1 -0.000062191 -0.000028235 -0.000000844 9 1 0.000062965 -0.000038903 -0.000008935 10 6 0.000104643 0.000149421 -0.000000665 11 1 -0.000058657 -0.000065628 0.000009435 12 1 -0.000029665 -0.000040088 -0.000007214 13 6 0.000098893 -0.000140030 -0.000004182 14 1 -0.000035702 0.000041336 -0.000000987 15 1 -0.000062170 0.000069421 0.000006759 16 6 0.000015449 0.000184867 -0.000005206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237982 RMS 0.000066402 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. ITU= 0 Eigenvalues --- 0.00000 0.00435 0.00972 0.00977 0.01093 Eigenvalues --- 0.01572 0.01652 0.02256 0.04178 0.05183 Eigenvalues --- 0.05271 0.05629 0.06630 0.06966 0.07319 Eigenvalues --- 0.07821 0.08195 0.10055 0.10272 0.13451 Eigenvalues --- 0.15175 0.15876 0.17847 0.21691 0.21707 Eigenvalues --- 0.22377 0.30157 0.32706 0.34285 0.43576 Eigenvalues --- 0.50054 0.59740 0.59837 0.62153 0.62950 Eigenvalues --- 0.77462 0.81373 0.89127 1.37331 1.43202 Eigenvalues --- 1.43732 1.45015 Angle between quadratic step and forces= 87.84 degrees. Linear search not attempted -- first point. TrRot= 0.000116 -0.000010 0.000005 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.49356 -0.00005 0.00000 0.00027 0.00039 3.49395 Y1 1.37803 0.00005 0.00000 0.00015 0.00014 1.37817 Z1 0.00213 0.00000 0.00000 -0.00370 -0.00368 -0.00155 X2 1.30454 0.00007 0.00000 0.00033 0.00045 1.30499 Y2 2.67633 -0.00001 0.00000 0.00009 0.00008 2.67641 Z2 0.00308 0.00001 0.00000 -0.00540 -0.00539 -0.00231 X3 -1.17239 0.00001 0.00000 0.00031 0.00042 -1.17197 Y3 -1.40524 -0.00024 0.00000 -0.00035 -0.00036 -1.40560 Z3 0.00028 -0.00001 0.00000 -0.00054 -0.00053 -0.00025 X4 1.30522 0.00002 0.00000 0.00026 0.00038 1.30560 Y4 -2.67605 0.00005 0.00000 -0.00010 -0.00011 -2.67615 Z4 -0.00334 0.00001 0.00000 0.00568 0.00569 0.00235 X5 3.49396 -0.00008 0.00000 0.00019 0.00031 3.49426 Y5 -1.37736 -0.00002 0.00000 -0.00004 -0.00005 -1.37741 Z5 -0.00205 0.00001 0.00000 0.00366 0.00368 0.00162 X6 5.32148 0.00002 0.00000 0.00017 0.00028 5.32176 Y6 2.32179 0.00005 0.00000 0.00068 0.00067 2.32246 Z6 0.00443 0.00000 0.00000 -0.00768 -0.00765 -0.00322 X7 1.27557 -0.00003 0.00000 -0.00032 -0.00020 1.27537 Y7 4.73603 -0.00002 0.00000 0.00004 0.00003 4.73606 Z7 0.00622 0.00000 0.00000 -0.01084 -0.01083 -0.00460 X8 1.27705 -0.00006 0.00000 -0.00072 -0.00060 1.27646 Y8 -4.73559 -0.00003 0.00000 -0.00022 -0.00023 -4.73582 Z8 -0.00649 0.00000 0.00000 0.01114 0.01115 0.00465 X9 5.32176 0.00006 0.00000 0.00041 0.00053 5.32229 Y9 -2.32107 -0.00004 0.00000 -0.00020 -0.00021 -2.32128 Z9 -0.00377 -0.00001 0.00000 0.00708 0.00710 0.00333 X10 -3.30748 0.00010 0.00000 0.00000 0.00012 -3.30736 Y10 -2.77959 0.00015 0.00000 0.00039 0.00038 -2.77920 Z10 0.00422 0.00000 0.00000 -0.00757 -0.00757 -0.00335 X11 -3.32833 -0.00006 0.00000 -0.00159 -0.00147 -3.32980 Y11 -4.81918 -0.00007 0.00000 0.00015 0.00014 -4.81904 Z11 0.00375 0.00001 0.00000 -0.00747 -0.00747 -0.00373 X12 -5.17796 -0.00003 0.00000 -0.00014 -0.00002 -5.17798 Y12 -1.96350 -0.00004 0.00000 0.00024 0.00022 -1.96327 Z12 0.00828 -0.00001 0.00000 -0.01410 -0.01412 -0.00583 X13 -3.30822 0.00010 0.00000 0.00012 0.00023 -3.30799 Y13 2.77887 -0.00014 0.00000 -0.00046 -0.00047 2.77840 Z13 -0.00419 0.00000 0.00000 0.00751 0.00750 0.00331 X14 -5.17844 -0.00004 0.00000 -0.00010 0.00001 -5.17843 Y14 1.96221 0.00004 0.00000 -0.00016 -0.00017 1.96204 Z14 -0.00717 0.00000 0.00000 0.01294 0.01293 0.00576 X15 -3.32960 -0.00006 0.00000 -0.00142 -0.00131 -3.33091 Y15 4.81844 0.00007 0.00000 -0.00020 -0.00021 4.81823 Z15 -0.00509 0.00001 0.00000 0.00879 0.00878 0.00369 X16 -1.17277 0.00002 0.00000 0.00037 0.00048 -1.17229 Y16 1.40514 0.00018 0.00000 0.00015 0.00014 1.40529 Z16 -0.00016 -0.00001 0.00000 0.00041 0.00042 0.00025 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 23 17:44:22 2016.