Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10532. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1-fre.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 0.41554 1.42838 0.51603 H 0.2976 2.49992 0.42273 H 0.02813 1.03408 1.44967 C 1.24879 0.72606 -0.29319 H 1.81717 1.22382 -1.07918 C 1.25684 -0.71335 -0.29364 H 1.83076 -1.20423 -1.07981 C 0.43136 -1.42507 0.51522 H 0.03822 -1.03474 1.44811 H 0.32474 -2.49767 0.42194 C -1.50132 0.6712 -0.25359 H -1.2854 1.24363 -1.14711 H -1.96394 1.2453 0.53923 C -1.49482 -0.6856 -0.25271 H -1.95111 -1.26266 0.54144 H -1.27445 -1.25719 -1.14577 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 0.415539 1.428382 0.516029 2 1 0 0.297596 2.499921 0.422733 3 1 0 0.028126 1.034083 1.449666 4 6 0 1.248794 0.726063 -0.293191 5 1 0 1.817167 1.223818 -1.079181 6 6 0 1.256835 -0.713351 -0.293637 7 1 0 1.830759 -1.204231 -1.079814 8 6 0 0.431362 -1.425068 0.515217 9 1 0 0.038217 -1.034735 1.448108 10 1 0 0.324740 -2.497670 0.421936 11 6 0 -1.501324 0.671196 -0.253587 12 1 0 -1.285398 1.243632 -1.147108 13 1 0 -1.963938 1.245298 0.539234 14 6 0 -1.494824 -0.685600 -0.252706 15 1 0 -1.951106 -1.262656 0.541442 16 1 0 -1.274449 -1.257192 -1.145765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082040 0.000000 3 H 1.085006 1.809941 0.000000 4 C 1.357351 2.136328 2.149990 0.000000 5 H 2.133331 2.488630 3.103504 1.090224 0.000000 6 C 2.439336 3.429059 2.757237 1.439437 2.164180 7 H 3.388246 4.281236 3.828551 2.164138 2.428087 8 C 2.853494 3.928357 2.661432 2.439074 3.388091 9 H 2.660468 3.689507 2.068843 2.756452 3.827913 10 H 3.928229 4.997665 3.690188 3.428956 4.281374 11 C 2.200001 2.652877 2.317752 2.750950 3.464012 12 H 2.386073 2.559010 2.917617 2.723817 3.103372 13 H 2.386623 2.588858 2.200413 3.359194 4.112965 14 C 2.951163 3.717060 2.859153 3.085753 3.911294 15 H 3.583761 4.384944 3.165002 3.858883 4.796754 16 H 3.581889 4.364334 3.699041 3.320683 3.964585 6 7 8 9 10 6 C 0.000000 7 H 1.090150 0.000000 8 C 1.357274 2.133355 0.000000 9 H 2.149882 3.103599 1.084992 0.000000 10 H 2.136502 2.489243 1.081917 1.809780 0.000000 11 C 3.086424 3.911861 2.953076 2.859397 3.719214 12 H 3.319811 3.963205 3.582255 3.698386 4.364835 13 H 3.860487 4.798045 3.587324 3.167527 4.388806 14 C 2.752103 3.465918 2.201525 2.316221 2.655099 15 H 3.360056 4.115141 2.388141 2.198044 2.592107 16 H 2.725671 3.106360 2.386804 2.915606 2.560054 11 12 13 14 15 11 C 0.000000 12 H 1.082907 0.000000 13 H 1.082668 1.817737 0.000000 14 C 1.356812 2.136762 2.139066 0.000000 15 H 2.138728 3.094487 2.507988 1.082524 0.000000 16 H 2.136851 2.500848 3.094685 1.082976 1.817845 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 0.415540 1.428382 0.516029 2 1 0 0.297598 2.499921 0.422733 3 1 0 0.028127 1.034083 1.449666 4 6 0 1.248794 0.726062 -0.293191 5 1 0 1.817168 1.223817 -1.079181 6 6 0 1.256834 -0.713352 -0.293637 7 1 0 1.830758 -1.204232 -1.079814 8 6 0 0.431361 -1.425068 0.515217 9 1 0 0.038216 -1.034735 1.448108 10 1 0 0.324738 -2.497670 0.421936 11 6 0 -1.501324 0.671197 -0.253587 12 1 0 -1.285397 1.243633 -1.147108 13 1 0 -1.963937 1.245299 0.539234 14 6 0 -1.494825 -0.685599 -0.252706 15 1 0 -1.951107 -1.262655 0.541442 16 1 0 -1.274450 -1.257191 -1.145765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3399900 3.7750979 2.4047535 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6551382899 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.108625449821 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.36D-01 Max=3.71D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.00D-02 Max=2.43D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.94D-03 Max=4.73D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.11D-03 Max=8.28D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.13D-04 Max=7.37D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.80D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.60D-06 Max=1.50D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=3.17D-07 Max=2.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 7 RMS=5.73D-08 Max=6.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.01D-09 Max=1.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 50.45 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) Virtual (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 -- -1.05882 -0.95762 -0.93322 -0.80523 -0.75244 Alpha occ. eigenvalues -- -0.66022 -0.62069 -0.58876 -0.53651 -0.51503 Alpha occ. eigenvalues -- -0.50738 -0.46087 -0.45554 -0.43931 -0.42893 Alpha occ. eigenvalues -- -0.33498 -0.33320 Alpha virt. eigenvalues -- 0.01646 0.03783 0.09272 0.17699 0.19504 Alpha virt. eigenvalues -- 0.20993 0.21522 0.21691 0.21981 0.22188 Alpha virt. eigenvalues -- 0.22880 0.23613 0.23709 0.23878 0.24633 Alpha virt. eigenvalues -- 0.24636 0.24902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281802 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862019 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142372 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862936 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142090 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862943 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.282049 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847283 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861992 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287406 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854567 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861529 0.000000 0.000000 0.000000 14 C 0.000000 4.287587 0.000000 0.000000 15 H 0.000000 0.000000 0.861581 0.000000 16 H 0.000000 0.000000 0.000000 0.854518 Mulliken charges: 1 1 C -0.281802 2 H 0.137981 3 H 0.152673 4 C -0.142372 5 H 0.137064 6 C -0.142090 7 H 0.137057 8 C -0.282049 9 H 0.152717 10 H 0.138008 11 C -0.287406 12 H 0.145433 13 H 0.138471 14 C -0.287587 15 H 0.138419 16 H 0.145482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008852 4 C -0.005308 6 C -0.005033 8 C 0.008677 11 C -0.003502 14 C -0.003686 APT charges: 1 1 C -0.274972 2 H 0.169525 3 H 0.134600 4 C -0.180189 5 H 0.153485 6 C -0.179305 7 H 0.153440 8 C -0.275669 9 H 0.134644 10 H 0.169585 11 C -0.301628 12 H 0.142895 13 H 0.156311 14 C -0.301919 15 H 0.156215 16 H 0.142976 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029153 4 C -0.026704 6 C -0.025866 8 C 0.028560 11 C -0.002422 14 C -0.002728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3220 Y= 0.0003 Z= 0.1339 Tot= 0.3488 N-N= 1.436551382899D+02 E-N=-2.452907396385D+02 KE=-2.102479169875D+01 Exact polarizability: 51.099 -0.082 66.556 -12.152 -0.071 33.694 Approx polarizability: 40.040 -0.081 56.986 -12.454 -0.075 25.955 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 --- -411.9216 -94.5497 -86.7055 -43.3701 -0.0158 0.0128 Low frequencies --- 0.0193 104.7353 212.4044 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.2918980 4.1559664 3.8962553 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 -- -411.9203 99.5443 210.9632 Red. masses -- 7.6068 2.0339 3.9898 Frc consts -- 0.7605 0.0119 0.1046 IR Inten -- 11.1746 0.2484 1.0451 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.13 0.12 -0.05 -0.04 0.07 0.20 0.14 0.06 2 1 0.33 0.13 0.16 -0.05 -0.03 0.14 0.29 0.15 0.08 3 1 -0.13 0.02 -0.13 -0.08 -0.11 0.03 0.02 0.15 -0.02 4 6 0.01 0.07 0.02 -0.01 0.02 0.05 0.12 0.07 0.06 5 1 -0.02 -0.05 -0.08 0.01 0.08 0.10 0.26 0.04 0.13 6 6 0.01 -0.07 0.02 0.01 0.02 -0.05 -0.12 0.07 -0.06 7 1 -0.02 0.05 -0.08 -0.01 0.08 -0.10 -0.26 0.04 -0.13 8 6 0.33 -0.13 0.12 0.05 -0.04 -0.07 -0.20 0.14 -0.06 9 1 -0.13 -0.02 -0.13 0.08 -0.11 -0.03 -0.02 0.15 0.02 10 1 0.33 -0.13 0.16 0.05 -0.03 -0.14 -0.30 0.15 -0.08 11 6 -0.36 -0.07 -0.13 0.06 0.02 -0.18 0.05 -0.21 -0.02 12 1 0.03 0.03 0.03 0.17 -0.24 -0.31 0.18 -0.25 -0.01 13 1 0.01 0.03 0.00 0.05 0.27 -0.36 0.15 -0.15 -0.02 14 6 -0.36 0.07 -0.13 -0.06 0.02 0.18 -0.05 -0.21 0.02 15 1 0.01 -0.03 0.00 -0.05 0.27 0.36 -0.15 -0.15 0.01 16 1 0.03 -0.03 0.03 -0.17 -0.24 0.32 -0.18 -0.25 0.01 4 5 6 A A A Frequencies -- 242.7986 327.4444 347.1720 Red. masses -- 2.8709 2.7198 1.8920 Frc consts -- 0.0997 0.1718 0.1344 IR Inten -- 0.6922 0.8071 0.7779 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.17 0.01 0.23 -0.03 -0.05 -0.01 -0.06 2 1 0.05 -0.04 0.32 0.11 0.23 -0.28 0.07 0.00 -0.04 3 1 0.16 -0.16 0.17 -0.01 0.48 0.05 -0.30 -0.02 -0.16 4 6 -0.16 0.00 -0.09 -0.11 0.00 0.05 0.11 -0.02 0.10 5 1 -0.36 0.03 -0.21 -0.14 -0.11 -0.05 0.40 0.01 0.34 6 6 -0.16 0.00 -0.09 -0.11 0.00 0.05 -0.11 -0.02 -0.10 7 1 -0.36 -0.03 -0.22 -0.14 0.11 -0.05 -0.40 0.01 -0.34 8 6 0.04 0.05 0.17 0.01 -0.23 -0.03 0.05 -0.01 0.06 9 1 0.16 0.16 0.17 -0.01 -0.48 0.05 0.30 -0.01 0.16 10 1 0.05 0.04 0.32 0.11 -0.22 -0.28 -0.07 0.00 0.04 11 6 0.11 0.00 -0.08 0.09 0.00 0.00 -0.11 0.03 -0.02 12 1 0.16 0.00 -0.07 0.05 0.00 -0.01 -0.16 0.05 -0.01 13 1 0.08 0.01 -0.11 0.11 -0.01 0.02 -0.18 -0.02 -0.03 14 6 0.11 0.00 -0.08 0.09 0.00 0.00 0.10 0.03 0.02 15 1 0.08 0.00 -0.11 0.11 0.01 0.02 0.18 -0.02 0.03 16 1 0.16 0.00 -0.07 0.05 0.01 -0.01 0.16 0.06 0.01 7 8 9 A A A Frequencies -- 468.6496 579.2679 588.6788 Red. masses -- 3.5155 2.3750 1.0643 Frc consts -- 0.4549 0.4695 0.2173 IR Inten -- 5.0740 1.6437 1.4196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 -0.09 -0.04 0.09 0.06 0.00 -0.01 0.01 2 1 -0.16 -0.01 -0.15 0.17 0.09 -0.29 -0.06 -0.02 -0.02 3 1 -0.10 0.03 -0.05 -0.14 0.47 0.16 0.06 0.00 0.04 4 6 0.05 0.02 0.05 -0.12 -0.13 0.14 0.01 0.00 0.02 5 1 0.22 0.06 0.20 -0.18 -0.05 0.11 -0.03 0.00 -0.01 6 6 -0.05 0.02 -0.05 0.12 -0.13 -0.14 0.01 0.00 0.02 7 1 -0.22 0.06 -0.20 0.18 -0.05 -0.11 -0.03 0.00 -0.01 8 6 0.14 -0.01 0.09 0.03 0.09 -0.06 0.00 0.01 0.01 9 1 0.10 0.03 0.05 0.14 0.47 -0.16 0.06 0.00 0.04 10 1 0.16 -0.01 0.15 -0.17 0.09 0.29 -0.06 0.02 -0.02 11 6 0.26 -0.01 0.11 0.00 0.00 0.00 0.00 0.00 -0.04 12 1 0.31 0.00 0.11 0.01 0.00 0.00 -0.47 0.02 -0.13 13 1 0.31 -0.01 0.16 0.00 0.00 0.00 0.43 -0.03 0.24 14 6 -0.26 -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 -0.04 15 1 -0.32 -0.02 -0.16 0.00 0.00 0.00 0.44 0.03 0.24 16 1 -0.31 0.00 -0.11 -0.01 0.00 0.00 -0.47 -0.03 -0.13 10 11 12 A A A Frequencies -- 662.3130 773.7730 846.2097 Red. masses -- 1.1277 1.2437 1.0446 Frc consts -- 0.2915 0.4387 0.4407 IR Inten -- 25.1759 0.0031 12.5768 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 2 1 -0.33 -0.08 -0.29 0.42 0.09 0.35 0.00 0.00 0.00 3 1 0.30 0.12 0.19 -0.35 -0.11 -0.21 -0.01 0.00 -0.01 4 6 0.05 0.00 0.03 -0.08 -0.01 -0.05 0.00 0.00 0.00 5 1 -0.28 -0.03 -0.23 0.03 -0.01 0.03 -0.03 0.00 -0.02 6 6 0.05 0.00 0.03 0.08 -0.01 0.05 0.00 0.00 0.00 7 1 -0.28 0.03 -0.23 -0.03 -0.01 -0.03 -0.03 0.00 -0.02 8 6 0.01 0.02 0.01 0.02 0.02 0.02 0.00 0.00 0.00 9 1 0.31 -0.12 0.19 0.35 -0.11 0.21 -0.01 0.00 -0.01 10 1 -0.34 0.08 -0.30 -0.42 0.09 -0.34 0.00 0.00 0.00 11 6 -0.03 0.00 -0.01 0.02 0.00 0.01 0.02 0.00 -0.04 12 1 0.06 -0.02 0.00 0.05 0.02 0.03 -0.03 0.42 0.26 13 1 -0.10 0.01 -0.06 0.03 -0.01 0.02 -0.16 -0.42 0.21 14 6 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.04 15 1 -0.10 -0.01 -0.06 -0.03 -0.01 -0.02 -0.16 0.42 0.21 16 1 0.06 0.02 0.00 -0.05 0.02 -0.03 -0.02 -0.42 0.26 13 14 15 A A A Frequencies -- 912.2844 941.5591 945.5793 Red. masses -- 1.3169 1.2028 1.0412 Frc consts -- 0.6457 0.6282 0.5485 IR Inten -- 2.8936 30.6384 0.3650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.02 0.03 -0.01 0.04 0.00 0.00 0.00 2 1 0.48 -0.03 -0.25 -0.15 -0.04 -0.21 0.00 0.00 -0.03 3 1 -0.14 0.35 0.11 0.24 0.12 0.17 -0.06 0.01 -0.02 4 6 0.00 -0.06 0.00 -0.05 -0.01 -0.06 0.02 0.00 0.00 5 1 -0.10 0.05 -0.01 0.43 0.08 0.36 -0.07 -0.02 -0.07 6 6 0.00 0.06 0.00 -0.06 0.01 -0.06 -0.01 0.00 0.00 7 1 -0.10 -0.05 -0.01 0.43 -0.08 0.36 0.07 -0.02 0.07 8 6 0.00 0.10 0.02 0.03 0.01 0.04 0.00 0.00 0.00 9 1 -0.14 -0.35 0.11 0.24 -0.12 0.17 0.05 0.02 0.02 10 1 0.48 0.04 -0.25 -0.15 0.04 -0.21 0.00 0.00 0.03 11 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 12 1 -0.09 0.00 -0.03 -0.01 0.02 0.00 0.45 0.01 0.14 13 1 -0.08 0.01 -0.04 -0.03 -0.02 -0.01 -0.46 -0.01 -0.23 14 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 15 1 -0.07 -0.01 -0.04 -0.03 0.02 -0.01 0.46 -0.01 0.23 16 1 -0.09 0.00 -0.03 -0.01 -0.02 0.00 -0.45 0.01 -0.14 16 17 18 A A A Frequencies -- 981.1373 1001.9393 1043.6651 Red. masses -- 1.4516 1.0951 1.5212 Frc consts -- 0.8233 0.6477 0.9762 IR Inten -- 0.2290 5.1400 10.8924 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 -0.02 0.03 -0.10 0.05 2 1 -0.20 -0.02 -0.07 0.22 0.08 0.28 0.17 -0.09 -0.43 3 1 0.16 -0.01 0.07 0.39 -0.01 0.14 -0.35 0.27 0.00 4 6 -0.11 -0.02 -0.08 0.02 -0.01 0.01 0.01 0.06 -0.07 5 1 0.49 0.03 0.39 0.03 -0.05 -0.01 0.00 0.22 0.03 6 6 0.11 -0.02 0.08 0.02 0.01 0.01 -0.01 0.06 0.07 7 1 -0.49 0.02 -0.39 0.03 0.06 -0.01 -0.01 0.22 -0.03 8 6 -0.03 0.02 -0.03 -0.02 -0.04 -0.02 -0.03 -0.10 -0.05 9 1 -0.16 -0.01 -0.07 0.39 0.02 0.14 0.35 0.27 0.00 10 1 0.20 -0.02 0.07 0.22 -0.08 0.28 -0.17 -0.09 0.43 11 6 -0.01 0.00 0.01 -0.01 0.03 -0.01 -0.01 0.00 -0.01 12 1 0.10 -0.01 0.02 -0.29 -0.01 -0.09 0.03 0.02 0.02 13 1 -0.07 0.01 -0.04 -0.28 -0.02 -0.14 0.08 0.01 0.04 14 6 0.01 0.00 -0.01 -0.01 -0.03 -0.01 0.01 0.00 0.01 15 1 0.06 0.01 0.04 -0.29 0.02 -0.14 -0.08 0.01 -0.04 16 1 -0.10 -0.01 -0.02 -0.29 0.00 -0.09 -0.03 0.02 -0.02 19 20 21 A A A Frequencies -- 1049.0987 1090.4067 1098.0033 Red. masses -- 1.1841 1.3302 1.2048 Frc consts -- 0.7678 0.9318 0.8558 IR Inten -- 6.5545 3.2903 180.8720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.06 0.03 0.04 -0.06 -0.02 -0.05 2 1 0.31 0.03 0.05 -0.31 -0.03 -0.09 0.22 0.03 0.13 3 1 0.24 0.16 0.17 -0.34 -0.14 -0.20 0.31 0.04 0.13 4 6 0.01 0.02 -0.02 -0.01 -0.02 0.00 0.00 -0.02 0.02 5 1 0.06 0.05 0.05 -0.03 -0.08 -0.05 0.03 -0.05 0.02 6 6 -0.01 0.02 0.02 0.01 -0.01 0.00 0.00 0.02 0.02 7 1 -0.06 0.05 -0.05 0.03 -0.07 0.05 0.03 0.06 0.01 8 6 0.03 -0.03 0.01 -0.07 0.03 -0.04 -0.05 0.02 -0.04 9 1 -0.24 0.16 -0.17 0.35 -0.14 0.20 0.30 -0.03 0.13 10 1 -0.31 0.02 -0.05 0.32 -0.03 0.10 0.21 -0.03 0.13 11 6 0.07 0.00 0.03 0.08 0.01 0.02 -0.05 -0.01 -0.02 12 1 -0.35 -0.07 -0.12 -0.33 0.01 -0.08 0.40 0.05 0.12 13 1 -0.32 -0.02 -0.17 -0.22 -0.06 -0.10 0.34 0.04 0.17 14 6 -0.07 0.00 -0.03 -0.09 0.01 -0.02 -0.05 0.01 -0.02 15 1 0.32 -0.02 0.17 0.23 -0.06 0.10 0.33 -0.04 0.16 16 1 0.35 -0.07 0.12 0.35 0.01 0.08 0.39 -0.04 0.12 22 23 24 A A A Frequencies -- 1132.2376 1164.1188 1254.9295 Red. masses -- 1.5321 1.4030 1.1425 Frc consts -- 1.1572 1.1203 1.0601 IR Inten -- 0.3474 3.4016 0.7731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 0.03 0.02 0.04 0.01 -0.05 2 1 -0.02 0.00 -0.02 0.00 0.06 0.12 0.03 0.00 -0.07 3 1 -0.06 -0.03 -0.04 -0.02 0.22 0.09 0.11 -0.20 -0.10 4 6 0.00 0.00 0.00 0.06 0.10 -0.05 -0.01 -0.04 0.02 5 1 -0.02 0.00 -0.01 -0.17 0.60 0.12 -0.24 0.57 0.22 6 6 0.00 0.00 0.00 0.06 -0.10 -0.05 0.01 -0.04 -0.02 7 1 0.02 0.00 0.01 -0.16 -0.61 0.12 0.24 0.57 -0.21 8 6 -0.01 0.00 0.00 -0.04 -0.03 0.02 -0.04 0.01 0.05 9 1 0.06 -0.03 0.04 -0.01 -0.22 0.09 -0.11 -0.20 0.10 10 1 0.02 0.00 0.02 0.00 -0.06 0.12 -0.03 -0.01 0.07 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.01 -0.44 -0.18 0.02 0.00 0.00 -0.01 0.01 0.00 13 1 0.13 0.45 -0.14 0.03 0.00 0.02 -0.03 0.00 -0.02 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.14 0.45 0.14 0.03 0.00 0.01 0.03 0.00 0.02 16 1 0.01 -0.44 0.18 0.02 0.00 0.00 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.3761 1316.5531 1328.8249 Red. masses -- 1.2171 1.0205 1.1102 Frc consts -- 1.2088 1.0422 1.1550 IR Inten -- 2.5263 0.1002 4.5420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.00 0.00 0.01 0.02 -0.01 -0.02 2 1 -0.13 0.00 0.25 -0.03 0.00 0.01 -0.15 -0.01 0.23 3 1 -0.15 0.41 0.14 -0.02 0.04 0.01 -0.08 0.24 0.05 4 6 0.03 0.07 -0.04 0.00 0.01 -0.01 0.01 -0.02 -0.02 5 1 0.20 -0.36 -0.18 0.02 -0.03 -0.02 -0.03 0.10 0.03 6 6 0.03 -0.07 -0.04 0.00 -0.01 -0.01 -0.01 -0.02 0.02 7 1 0.20 0.36 -0.18 0.02 0.04 -0.02 0.03 0.10 -0.03 8 6 -0.03 0.02 0.03 0.00 0.00 0.01 -0.02 -0.01 0.02 9 1 -0.15 -0.41 0.14 -0.02 -0.04 0.01 0.08 0.24 -0.05 10 1 -0.13 0.00 0.25 -0.03 0.00 0.01 0.15 -0.01 -0.23 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 12 1 0.01 -0.06 -0.03 -0.11 0.43 0.23 0.11 -0.34 -0.23 13 1 0.00 -0.05 0.03 0.09 0.43 -0.24 -0.07 -0.32 0.23 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 15 1 0.00 0.05 0.03 0.09 -0.42 -0.24 0.08 -0.32 -0.23 16 1 0.01 0.06 -0.03 -0.10 -0.43 0.23 -0.10 -0.34 0.23 28 29 30 A A A Frequencies -- 1330.7437 1368.9254 1567.1030 Red. masses -- 1.0975 1.7673 6.4585 Frc consts -- 1.1451 1.9512 9.3449 IR Inten -- 25.3557 20.7419 0.7320 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 -0.07 0.02 0.07 -0.07 0.14 0.15 2 1 -0.23 -0.01 0.34 0.32 0.04 -0.43 -0.09 0.10 -0.05 3 1 -0.11 0.37 0.08 0.10 -0.32 -0.01 -0.20 -0.13 -0.02 4 6 0.02 -0.02 -0.02 0.02 0.15 -0.03 0.13 -0.19 -0.12 5 1 -0.04 0.13 0.04 0.12 -0.18 -0.13 0.03 -0.04 -0.12 6 6 -0.02 -0.02 0.02 0.03 -0.15 -0.03 0.12 0.19 -0.12 7 1 0.03 0.13 -0.04 0.12 0.18 -0.13 0.03 0.04 -0.12 8 6 -0.02 -0.02 0.03 -0.07 -0.02 0.07 -0.07 -0.14 0.15 9 1 0.11 0.37 -0.08 0.09 0.32 -0.01 -0.21 0.13 -0.03 10 1 0.23 -0.01 -0.34 0.32 -0.04 -0.43 -0.09 -0.10 -0.05 11 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.06 0.36 -0.02 12 1 -0.07 0.22 0.14 0.00 -0.01 -0.01 0.23 0.02 -0.14 13 1 0.06 0.22 -0.15 -0.01 -0.02 0.01 0.08 0.03 0.27 14 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.06 -0.36 -0.02 15 1 -0.06 0.22 0.15 -0.01 0.02 0.01 0.08 -0.03 0.27 16 1 0.07 0.22 -0.15 0.00 0.01 -0.01 0.23 -0.02 -0.14 31 32 33 A A A Frequencies -- 1671.6152 1688.9520 2705.9423 Red. masses -- 8.6666 7.7503 1.0856 Frc consts -- 14.2683 13.0258 4.6834 IR Inten -- 2.0688 0.0795 0.6930 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.15 -0.16 0.21 -0.19 -0.22 0.00 0.01 -0.01 2 1 0.01 -0.12 0.00 -0.01 -0.18 0.07 0.01 -0.07 0.00 3 1 0.09 0.12 -0.06 0.10 0.15 -0.12 -0.05 -0.04 0.11 4 6 -0.16 0.27 0.15 -0.25 0.22 0.25 0.00 0.00 0.00 5 1 -0.06 0.02 0.12 0.04 -0.33 0.03 0.02 0.02 -0.03 6 6 -0.15 -0.27 0.15 0.25 0.22 -0.25 0.00 0.00 0.00 7 1 -0.06 -0.03 0.12 -0.03 -0.33 -0.03 -0.02 0.02 0.02 8 6 0.15 0.15 -0.16 -0.21 -0.20 0.22 0.00 0.01 0.01 9 1 0.09 -0.12 -0.06 -0.10 0.15 0.12 0.05 -0.04 -0.11 10 1 0.01 0.12 0.00 0.01 -0.18 -0.07 -0.01 -0.07 0.00 11 6 0.00 0.40 0.00 0.01 0.00 0.00 -0.02 0.00 0.05 12 1 0.09 0.03 -0.19 0.00 -0.01 -0.01 0.09 0.27 -0.38 13 1 -0.09 0.03 0.19 -0.03 -0.01 -0.01 0.21 -0.29 -0.35 14 6 0.01 -0.40 0.00 -0.01 0.01 0.00 0.02 0.00 -0.05 15 1 -0.09 -0.03 0.19 0.03 -0.01 0.01 -0.21 -0.29 0.35 16 1 0.09 -0.03 -0.19 0.00 -0.01 0.01 -0.09 0.27 0.38 34 35 36 A A A Frequencies -- 2710.0614 2712.4215 2738.3376 Red. masses -- 1.0887 1.0877 1.1064 Frc consts -- 4.7111 4.7151 4.8883 IR Inten -- 20.0329 16.1925 82.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.06 -0.37 0.01 0.06 -0.37 0.01 0.01 -0.05 0.00 3 1 -0.22 -0.17 0.50 -0.20 -0.16 0.46 -0.01 0.00 0.02 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 0.10 0.09 -0.13 0.11 0.10 -0.15 0.02 0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.09 -0.08 -0.12 -0.12 0.10 0.15 0.02 -0.02 -0.02 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.21 0.17 0.49 0.21 -0.17 -0.47 -0.01 0.00 0.02 10 1 0.05 0.36 0.01 -0.05 -0.38 -0.01 0.01 0.05 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 -0.06 12 1 0.00 0.01 -0.01 -0.02 -0.06 0.08 -0.09 -0.28 0.38 13 1 0.02 -0.03 -0.03 -0.05 0.06 0.08 -0.21 0.30 0.36 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.06 15 1 0.02 0.03 -0.04 0.04 0.06 -0.07 -0.21 -0.30 0.36 16 1 0.00 -0.01 -0.02 0.02 -0.06 -0.08 -0.09 0.28 0.38 37 38 39 A A A Frequencies -- 2751.4268 2760.8065 2766.0417 Red. masses -- 1.0744 1.0771 1.0505 Frc consts -- 4.7921 4.8369 4.7356 IR Inten -- 45.1601 136.0793 46.4764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.01 -0.02 -0.02 2 1 0.02 -0.16 0.01 0.02 -0.15 0.01 -0.03 0.28 -0.03 3 1 -0.05 -0.04 0.12 -0.04 -0.02 0.09 -0.09 -0.09 0.20 4 6 0.03 0.03 -0.04 0.03 0.02 -0.04 0.01 0.00 -0.01 5 1 -0.36 -0.31 0.49 -0.34 -0.29 0.46 -0.12 -0.10 0.16 6 6 -0.03 0.03 0.03 0.03 -0.02 -0.04 0.01 0.00 -0.01 7 1 0.36 -0.29 -0.48 -0.35 0.29 0.47 -0.12 0.10 0.16 8 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.01 0.01 -0.01 9 1 0.05 -0.04 -0.12 -0.04 0.03 0.09 -0.08 0.07 0.18 10 1 -0.02 -0.16 -0.01 0.02 0.15 0.01 -0.03 -0.24 -0.02 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 12 1 -0.01 -0.02 0.03 0.03 0.08 -0.12 -0.09 -0.23 0.37 13 1 0.01 -0.01 -0.01 -0.07 0.09 0.12 0.16 -0.20 -0.28 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 15 1 -0.01 -0.01 0.01 -0.07 -0.09 0.12 0.16 0.19 -0.28 16 1 0.01 -0.02 -0.03 0.03 -0.08 -0.12 -0.09 0.22 0.35 40 41 42 A A A Frequencies -- 2767.4256 2775.5977 2777.8674 Red. masses -- 1.0531 1.0519 1.0536 Frc consts -- 4.7518 4.7746 4.7901 IR Inten -- 41.3709 34.9530 160.2483 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.02 -0.03 -0.02 0.01 -0.01 -0.01 2 1 -0.06 0.51 -0.04 -0.06 0.50 -0.04 -0.02 0.20 -0.02 3 1 -0.13 -0.14 0.32 -0.12 -0.13 0.29 -0.06 -0.06 0.14 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.03 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 -0.03 0.03 -0.02 -0.03 0.03 -0.02 -0.03 8 6 -0.02 -0.03 0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 9 1 0.14 -0.14 -0.33 -0.12 0.13 0.29 0.06 -0.07 -0.16 10 1 0.06 0.52 0.04 -0.05 -0.50 -0.04 0.02 0.22 0.02 11 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 -0.04 0.00 12 1 -0.04 -0.10 0.15 0.05 0.13 -0.21 0.09 0.24 -0.38 13 1 0.07 -0.09 -0.12 -0.12 0.14 0.20 -0.19 0.23 0.33 14 6 0.00 0.02 0.00 0.00 0.02 0.00 -0.01 -0.04 0.00 15 1 -0.08 -0.11 0.15 -0.10 -0.13 0.18 0.19 0.24 -0.34 16 1 0.05 -0.12 -0.19 0.04 -0.12 -0.19 -0.10 0.25 0.39 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 415.83994 478.06474 750.48908 X 0.99957 -0.00211 -0.02933 Y 0.00211 1.00000 -0.00018 Z 0.02933 0.00012 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.18118 0.11541 Rotational constants (GHZ): 4.33999 3.77510 2.40475 1 imaginary frequencies ignored. Zero-point vibrational energy 339732.2 (Joules/Mol) 81.19795 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.22 303.53 349.33 471.12 499.50 (Kelvin) 674.28 833.44 846.98 952.92 1113.29 1217.51 1312.57 1354.69 1360.48 1411.64 1441.57 1501.60 1509.42 1568.85 1579.78 1629.04 1674.91 1805.56 1868.07 1894.22 1911.88 1914.64 1969.58 2254.71 2405.08 2430.02 3893.24 3899.17 3902.56 3939.85 3958.68 3972.18 3979.71 3981.70 3993.46 3996.73 Zero-point correction= 0.129397 (Hartree/Particle) Thermal correction to Energy= 0.136070 Thermal correction to Enthalpy= 0.137014 Thermal correction to Gibbs Free Energy= 0.099506 Sum of electronic and zero-point Energies= 0.238023 Sum of electronic and thermal Energies= 0.244695 Sum of electronic and thermal Enthalpies= 0.245639 Sum of electronic and thermal Free Energies= 0.208132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.385 25.184 78.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.503 Vibrational 83.608 19.222 13.308 Vibration 1 0.604 1.949 3.463 Vibration 2 0.643 1.824 2.035 Vibration 3 0.659 1.775 1.782 Vibration 4 0.711 1.621 1.273 Vibration 5 0.725 1.581 1.179 Vibration 6 0.826 1.320 0.741 Vibration 7 0.936 1.076 0.487 Vibration 8 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.169947D-45 -45.769687 -105.388599 Total V=0 0.560732D+14 13.748756 31.657680 Vib (Bot) 0.420524D-58 -58.376209 -134.416190 Vib (Bot) 1 0.206185D+01 0.314258 0.723606 Vib (Bot) 2 0.941109D+00 -0.026360 -0.060696 Vib (Bot) 3 0.806551D+00 -0.093368 -0.214988 Vib (Bot) 4 0.571514D+00 -0.242973 -0.559466 Vib (Bot) 5 0.532408D+00 -0.273755 -0.630345 Vib (Bot) 6 0.360325D+00 -0.443306 -1.020750 Vib (Bot) 7 0.263253D+00 -0.579627 -1.334641 Vib (Bot) 8 0.256601D+00 -0.590741 -1.360233 Vib (V=0) 0.138750D+02 1.142233 2.630089 Vib (V=0) 1 0.262161D+01 0.418569 0.963790 Vib (V=0) 2 0.156569D+01 0.194705 0.448324 Vib (V=0) 3 0.144896D+01 0.161056 0.370846 Vib (V=0) 4 0.125936D+01 0.100150 0.230604 Vib (V=0) 5 0.123038D+01 0.090040 0.207325 Vib (V=0) 6 0.111631D+01 0.047783 0.110026 Vib (V=0) 7 0.106507D+01 0.027377 0.063039 Vib (V=0) 8 0.106200D+01 0.026125 0.060154 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.138269D+06 5.140725 11.836957 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017673059 0.007008671 0.007057165 2 1 -0.000004450 -0.000035395 0.000022061 3 1 -0.000061779 -0.000022779 -0.000059580 4 6 0.000029060 0.000048671 -0.000002902 5 1 -0.000025939 -0.000025240 0.000009835 6 6 -0.000015195 -0.000015578 0.000025526 7 1 0.000001918 0.000000865 0.000002040 8 6 0.017612697 -0.006757888 0.007030198 9 1 -0.000002445 -0.000004221 -0.000003602 10 1 0.000004383 0.000003719 -0.000006237 11 6 -0.017532487 -0.006874312 -0.006923331 12 1 -0.000056499 0.000010540 -0.000082455 13 1 0.000033531 -0.000076472 -0.000047928 14 6 -0.017662121 0.006723887 -0.006986623 15 1 0.000004783 0.000009469 -0.000024454 16 1 0.000001484 0.000006065 -0.000009714 ------------------------------------------------------------------- Cartesian Forces: Max 0.017673059 RMS 0.005818699 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 --- -0.06387 0.00069 0.00570 0.00575 0.00889 Eigenvalues --- 0.01021 0.01533 0.02102 0.02438 0.03026 Eigenvalues --- 0.03084 0.03281 0.03517 0.03846 0.05341 Eigenvalues --- 0.06040 0.06446 0.06636 0.08165 0.10091 Eigenvalues --- 0.10560 0.11091 0.12830 0.13085 0.15318 Eigenvalues --- 0.15742 0.20238 0.24618 0.25349 0.27329 Eigenvalues --- 0.35266 0.44724 0.46066 0.53694 0.55629 Eigenvalues --- 0.61276 0.63393 0.64748 0.85846 1.18465 Eigenvalues --- 1.34418 1.34960 Eigenvalue 1 is -6.39D-02 should be greater than 0.000000 Eigenvector: X11 X14 X8 X1 Z11 1 0.46743 0.46735 -0.39320 -0.39287 0.17074 Z14 Z1 Z8 Y1 Y8 1 0.16994 -0.15414 -0.15338 -0.13899 0.13475 Quadratic step=6.921D-01 exceeds max=3.000D-01 adjusted using Lamda=-6.973D-02. Angle between NR and scaled steps= 13.27 degrees. Angle between quadratic step and forces= 11.52 degrees. Linear search not attempted -- first point. TrRot= -0.000521 0.000022 0.001075 0.001311 -0.000530 -0.001317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.78525 0.01767 0.00000 0.12775 0.12670 0.91196 Y1 2.69925 0.00701 0.00000 0.03894 0.03895 2.73820 Z1 0.97515 0.00706 0.00000 0.05489 0.05645 1.03160 X2 0.56237 0.00000 0.00000 -0.00988 -0.01080 0.55158 Y2 4.72417 -0.00004 0.00000 0.00554 0.00556 4.72973 Z2 0.79885 0.00002 0.00000 -0.00564 -0.00427 0.79458 X3 0.05315 -0.00006 0.00000 0.01478 0.01282 0.06597 Y3 1.95413 -0.00002 0.00000 0.00105 0.00107 1.95521 Z3 2.73947 -0.00006 0.00000 -0.00226 -0.00115 2.73832 X4 2.35988 0.00003 0.00000 0.00731 0.00709 2.36697 Y4 1.37206 0.00005 0.00000 0.02184 0.02185 1.39391 Z4 -0.55405 0.00000 0.00000 0.00825 0.01058 -0.54347 X5 3.43395 -0.00003 0.00000 -0.00067 -0.00010 3.43385 Y5 2.31268 -0.00003 0.00000 0.00193 0.00193 2.31461 Z5 -2.03936 0.00001 0.00000 -0.00743 -0.00453 -2.04389 X6 2.37507 -0.00002 0.00000 0.00731 0.00707 2.38214 Y6 -1.34804 -0.00002 0.00000 -0.02163 -0.02162 -1.36965 Z6 -0.55489 0.00003 0.00000 0.00830 0.01064 -0.54426 X7 3.45963 0.00000 0.00000 -0.00076 -0.00021 3.45942 Y7 -2.27567 0.00000 0.00000 -0.00203 -0.00202 -2.27769 Z7 -2.04055 0.00000 0.00000 -0.00731 -0.00440 -2.04495 X8 0.81516 0.01761 0.00000 0.12738 0.12630 0.94145 Y8 -2.69299 -0.00676 0.00000 -0.03730 -0.03728 -2.73027 Z8 0.97362 0.00703 0.00000 0.05473 0.05630 1.02992 X9 0.07222 0.00000 0.00000 0.01534 0.01336 0.08558 Y9 -1.95537 0.00000 0.00000 -0.00117 -0.00115 -1.95651 Z9 2.73653 0.00000 0.00000 -0.00172 -0.00061 2.73592 X10 0.61367 0.00000 0.00000 -0.00994 -0.01090 0.60277 Y10 -4.71991 0.00000 0.00000 -0.00559 -0.00557 -4.72548 Z10 0.79734 -0.00001 0.00000 -0.00597 -0.00458 0.79277 X11 -2.83709 -0.01753 0.00000 -0.13904 -0.13927 -2.97637 Y11 1.26838 -0.00687 0.00000 -0.02942 -0.02938 1.23899 Z11 -0.47921 -0.00692 0.00000 -0.05543 -0.05593 -0.53514 X12 -2.42905 -0.00006 0.00000 0.00040 0.00105 -2.42800 Y12 2.35012 0.00001 0.00000 0.00031 0.00035 2.35047 Z12 -2.16772 -0.00008 0.00000 -0.00150 -0.00171 -2.16943 X13 -3.71130 0.00003 0.00000 0.00365 0.00261 -3.70870 Y13 2.35327 -0.00008 0.00000 0.00044 0.00049 2.35376 Z13 1.01900 -0.00005 0.00000 0.00119 0.00030 1.01930 X14 -2.82481 -0.01766 0.00000 -0.13935 -0.13959 -2.96440 Y14 -1.29560 0.00672 0.00000 0.02794 0.02798 -1.26762 Z14 -0.47755 -0.00699 0.00000 -0.05533 -0.05582 -0.53337 X15 -3.68706 0.00000 0.00000 0.00345 0.00238 -3.68468 Y15 -2.38607 0.00001 0.00000 -0.00087 -0.00083 -2.38690 Z15 1.02318 -0.00002 0.00000 0.00106 0.00018 1.02336 X16 -2.40836 0.00000 0.00000 0.00090 0.00152 -2.40684 Y16 -2.37575 0.00001 0.00000 -0.00036 -0.00033 -2.37608 Z16 -2.16518 -0.00001 0.00000 -0.00124 -0.00145 -2.16663 Item Value Threshold Converged? Maximum Force 0.017673 0.000450 NO RMS Force 0.005819 0.000300 NO Maximum Displacement 0.139592 0.001800 NO RMS Displacement 0.043317 0.001200 NO Predicted change in Energy=-1.420594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C6H10|EM2015|02-Nov-2017| 0||# freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Re quired||0,1|C,0.415539,1.428382,0.516029|H,0.297596,2.499921,0.422733| H,0.028126,1.034083,1.449666|C,1.248794,0.726063,-0.293191|H,1.817167, 1.223818,-1.079181|C,1.256835,-0.713351,-0.293637|H,1.830759,-1.204231 ,-1.079814|C,0.431362,-1.425068,0.515217|H,0.038217,-1.034735,1.448108 |H,0.32474,-2.49767,0.421936|C,-1.501324,0.671196,-0.253587|H,-1.28539 8,1.243632,-1.147108|H,-1.963938,1.245298,0.539234|C,-1.494824,-0.6856 ,-0.252706|H,-1.951106,-1.262656,0.541442|H,-1.274449,-1.257192,-1.145 765||Version=EM64W-G09RevD.01|State=1-A|HF=0.1086254|RMSD=6.301e-009|R 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 11:11:31 2017.