Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2596. 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. 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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 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 30-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\cisbutadieneopt1-fr eq.chk Default route: MaxDisk=10GB ------------------------------------------ # freq am1 geom=connectivity int=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=700000,71=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. 1.50314 -0.50979 C 0. 0.72473 0.57487 C 0. -0.72473 0.57487 H 0. 1.18336 1.58052 C 0. -1.50314 -0.50979 H 0. -1.18336 1.58052 H 0. -2.59848 -0.43788 H 0. -1.10625 -1.53316 H 0. 2.59848 -0.43788 H 0. 1.10625 -1.53316 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 0.000000 1.503144 -0.509788 2 6 0 0.000000 0.724732 0.574873 3 6 0 0.000000 -0.724732 0.574873 4 1 0 0.000000 1.183360 1.580524 5 6 0 0.000000 -1.503144 -0.509788 6 1 0 0.000000 -1.183360 1.580524 7 1 0 0.000000 -2.598476 -0.437876 8 1 0 0.000000 -1.106245 -1.533156 9 1 0 0.000000 2.598476 -0.437876 10 1 0 0.000000 1.106245 -1.533156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 C 2.477886 1.449464 0.000000 4 H 2.114632 1.105294 2.156884 0.000000 5 C 3.006288 2.477886 1.335071 3.403926 0.000000 6 H 3.403926 2.156884 1.105294 2.366720 2.114632 7 H 4.102251 3.474100 2.129925 4.286750 1.097690 8 H 2.802890 2.792179 2.142274 3.864880 1.097638 9 H 1.097690 2.129925 3.474100 2.465055 4.102251 10 H 1.097638 2.142274 2.792179 3.114635 2.802890 6 7 8 9 10 6 H 0.000000 7 H 2.465055 0.000000 8 H 3.114635 1.851051 0.000000 9 H 4.286750 5.196953 3.863237 0.000000 10 H 3.864880 3.863237 2.212491 1.851051 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503144 -0.509788 2 6 0 0.000000 0.724732 0.574873 3 6 0 0.000000 -0.724732 0.574873 4 1 0 0.000000 1.183360 1.580524 5 6 0 0.000000 -1.503144 -0.509788 6 1 0 0.000000 -1.183360 1.580524 7 1 0 0.000000 -2.598476 -0.437876 8 1 0 0.000000 -1.106245 -1.533156 9 1 0 0.000000 2.598476 -0.437876 10 1 0 0.000000 1.106245 -1.533156 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827795 5.8949099 4.5923247 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073611868 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= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.47D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971853433E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871948. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=4.01D-01 Max=3.65D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.38D-02 Max=2.45D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=5.12D-03 Max=2.24D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=4.06D-04 Max=2.29D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=4.02D-05 Max=1.90D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=3.75D-06 Max=2.24D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 17 RMS=4.97D-07 Max=2.00D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 2 RMS=4.13D-08 Max=1.76D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=1.86D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32733 -1.12531 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14520 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207979 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136325 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880349 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207979 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880349 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 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 H 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 0.887322 0.000000 0.000000 0.000000 8 H 0.000000 0.888025 0.000000 0.000000 9 H 0.000000 0.000000 0.887322 0.000000 10 H 0.000000 0.000000 0.000000 0.888025 Mulliken charges: 1 1 C -0.207979 2 C -0.136325 3 C -0.136325 4 H 0.119651 5 C -0.207979 6 H 0.119651 7 H 0.112678 8 H 0.111975 9 H 0.112678 10 H 0.111975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 2 C -0.016674 3 C -0.016674 5 C 0.016674 APT charges: 1 1 C -0.194296 2 C -0.085600 3 C -0.085600 4 H 0.093322 5 C -0.194296 6 H 0.093322 7 H 0.104455 8 H 0.082118 9 H 0.104455 10 H 0.082118 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007723 2 C 0.007723 3 C 0.007723 5 C -0.007723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000736118679D+01 E-N=-1.117212960456D+02 KE=-1.339903609491D+01 Symmetry A1 KE=-6.891244165580D+00 Symmetry A2 KE=-6.295779055593D-01 Symmetry B1 KE=-7.796132596736D-01 Symmetry B2 KE=-5.098600764101D+00 Exact polarizability: 6.766 0.000 55.393 0.000 0.000 43.663 Approx polarizability: 4.951 0.000 34.902 0.000 0.000 33.698 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -39.4227 -0.2193 -0.1573 -0.1008 -0.0005 0.9975 Low frequencies --- 2.6560 312.4393 485.2257 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3410602 0.2426786 0.2085348 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 A2 A1 B1 Frequencies -- -39.4223 312.4393 485.2257 Red. masses -- 1.4870 2.6015 1.1394 Frc consts -- 0.0014 0.1496 0.1581 IR Inten -- 0.0000 0.0339 7.9382 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 0.08 -0.04 0.00 0.00 2 6 -0.12 0.00 0.00 0.00 0.00 -0.10 0.07 0.00 0.00 3 6 0.12 0.00 0.00 0.00 0.00 -0.10 0.07 0.00 0.00 4 1 -0.49 0.00 0.00 0.00 -0.12 -0.04 -0.22 0.00 0.00 5 6 -0.08 0.00 0.00 0.00 -0.24 0.08 -0.04 0.00 0.00 6 1 0.49 0.00 0.00 0.00 0.12 -0.04 -0.22 0.00 0.00 7 1 0.12 0.00 0.00 0.00 -0.22 0.36 -0.55 0.00 0.00 8 1 -0.47 0.00 0.00 0.00 -0.48 -0.02 0.38 0.00 0.00 9 1 -0.12 0.00 0.00 0.00 0.22 0.36 -0.55 0.00 0.00 10 1 0.47 0.00 0.00 0.00 0.48 -0.02 0.38 0.00 0.00 4 5 6 B2 A2 B1 Frequencies -- 587.7414 695.3790 942.6501 Red. masses -- 2.1427 1.3095 1.1497 Frc consts -- 0.4361 0.3731 0.6019 IR Inten -- 0.2945 0.0000 39.9591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.05 -0.01 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 0.11 0.18 0.12 0.00 0.00 0.08 0.00 0.00 3 6 0.00 0.11 -0.18 -0.12 0.00 0.00 0.08 0.00 0.00 4 1 0.00 0.02 0.20 0.14 0.00 0.00 -0.62 0.00 0.00 5 6 0.00 -0.07 -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 6 1 0.00 0.02 -0.20 -0.14 0.00 0.00 -0.62 0.00 0.00 7 1 0.00 -0.06 0.36 0.56 0.00 0.00 0.19 0.00 0.00 8 1 0.00 -0.48 -0.20 -0.39 0.00 0.00 -0.27 0.00 0.00 9 1 0.00 -0.06 -0.36 -0.56 0.00 0.00 0.19 0.00 0.00 10 1 0.00 -0.48 0.20 0.39 0.00 0.00 -0.27 0.00 0.00 7 8 9 A1 A2 A2 Frequencies -- 958.8019 997.5613 1051.0644 Red. masses -- 1.3904 1.4270 1.3836 Frc consts -- 0.7531 0.8367 0.9006 IR Inten -- 0.0232 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.02 0.01 0.00 0.00 0.12 0.00 0.00 2 6 0.00 -0.06 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 3 6 0.00 0.06 0.00 0.14 0.00 0.00 0.05 0.00 0.00 4 1 0.00 0.07 -0.06 0.65 0.00 0.00 0.02 0.00 0.00 5 6 0.00 0.12 -0.02 -0.01 0.00 0.00 -0.12 0.00 0.00 6 1 0.00 -0.07 -0.06 -0.65 0.00 0.00 -0.02 0.00 0.00 7 1 0.00 0.13 0.54 0.02 0.00 0.00 0.48 0.00 0.00 8 1 0.00 -0.36 -0.18 -0.23 0.00 0.00 0.50 0.00 0.00 9 1 0.00 -0.13 0.54 -0.02 0.00 0.00 -0.48 0.00 0.00 10 1 0.00 0.36 -0.18 0.23 0.00 0.00 -0.50 0.00 0.00 10 11 12 B1 B2 A1 Frequencies -- 1054.9187 1085.6085 1187.8817 Red. masses -- 1.3389 1.6557 1.4583 Frc consts -- 0.8779 1.1497 1.2124 IR Inten -- 91.9502 2.8763 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 -0.12 -0.03 0.00 0.04 -0.05 2 6 -0.03 0.00 0.00 0.00 0.08 0.09 0.00 0.10 0.08 3 6 -0.03 0.00 0.00 0.00 0.08 -0.09 0.00 -0.10 0.08 4 1 -0.02 0.00 0.00 0.00 0.25 0.00 0.00 0.62 -0.17 5 6 0.12 0.00 0.00 0.00 -0.12 0.03 0.00 -0.04 -0.05 6 1 -0.02 0.00 0.00 0.00 0.25 0.00 0.00 -0.62 -0.17 7 1 -0.48 0.00 0.00 0.00 -0.13 -0.48 0.00 -0.05 -0.04 8 1 -0.50 0.00 0.00 0.00 0.35 0.19 0.00 -0.21 -0.11 9 1 -0.48 0.00 0.00 0.00 -0.13 0.48 0.00 0.05 -0.04 10 1 -0.50 0.00 0.00 0.00 0.35 -0.19 0.00 0.21 -0.11 13 14 15 B2 A1 B2 Frequencies -- 1289.4014 1357.5872 1401.8057 Red. masses -- 1.1414 1.4155 1.0915 Frc consts -- 1.1181 1.5370 1.2637 IR Inten -- 0.0492 0.0004 0.9389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.01 0.07 0.00 0.02 -0.03 2 6 0.00 -0.04 -0.02 0.00 -0.09 -0.07 0.00 0.03 -0.04 3 6 0.00 -0.04 0.02 0.00 0.09 -0.07 0.00 0.03 0.04 4 1 0.00 0.60 -0.30 0.00 0.44 -0.31 0.00 -0.12 0.03 5 6 0.00 0.00 -0.07 0.00 -0.01 0.07 0.00 0.02 0.03 6 1 0.00 0.60 0.30 0.00 -0.44 -0.31 0.00 -0.12 -0.03 7 1 0.00 0.00 -0.04 0.00 0.02 0.14 0.00 -0.02 -0.50 8 1 0.00 -0.17 -0.13 0.00 0.37 0.21 0.00 -0.45 -0.16 9 1 0.00 0.00 0.04 0.00 -0.02 0.14 0.00 -0.02 0.50 10 1 0.00 -0.17 0.13 0.00 -0.37 0.21 0.00 -0.45 0.16 16 17 18 A1 B2 A1 Frequencies -- 1451.3452 1836.4206 1867.0326 Red. masses -- 1.3882 7.6699 9.5411 Frc consts -- 1.7228 15.2399 19.5952 IR Inten -- 4.1907 0.9008 0.4527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.08 0.00 -0.22 0.30 0.00 0.22 -0.29 2 6 0.00 -0.10 -0.02 0.00 0.25 -0.33 0.00 -0.42 0.29 3 6 0.00 0.10 -0.02 0.00 0.25 0.33 0.00 0.42 0.29 4 1 0.00 0.09 -0.09 0.00 -0.30 -0.06 0.00 0.01 0.15 5 6 0.00 0.04 0.08 0.00 -0.22 -0.30 0.00 -0.22 -0.29 6 1 0.00 -0.09 -0.09 0.00 -0.30 0.06 0.00 -0.01 0.15 7 1 0.00 -0.01 -0.52 0.00 -0.20 0.10 0.00 -0.20 0.01 8 1 0.00 -0.42 -0.12 0.00 0.16 -0.16 0.00 0.16 -0.16 9 1 0.00 0.01 -0.52 0.00 -0.20 -0.10 0.00 0.20 0.01 10 1 0.00 0.42 -0.12 0.00 0.16 0.16 0.00 -0.16 -0.16 19 20 21 B2 A1 B2 Frequencies -- 3141.0972 3149.2406 3178.3863 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2514 6.3141 6.5675 IR Inten -- 0.1741 15.7399 9.3061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.02 0.02 0.00 0.05 0.04 2 6 0.00 -0.02 -0.05 0.00 -0.02 -0.05 0.00 0.01 0.02 3 6 0.00 -0.02 0.05 0.00 0.02 -0.05 0.00 0.01 -0.02 4 1 0.00 0.27 0.61 0.00 0.26 0.57 0.00 -0.09 -0.21 5 6 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.05 -0.04 6 1 0.00 0.27 -0.61 0.00 -0.26 0.57 0.00 -0.09 0.21 7 1 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 -0.47 0.01 8 1 0.00 -0.06 0.17 0.00 0.08 -0.22 0.00 -0.15 0.44 9 1 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 -0.47 -0.01 10 1 0.00 -0.06 -0.17 0.00 -0.08 -0.22 0.00 -0.15 -0.44 22 23 24 A1 B2 A1 Frequencies -- 3180.2750 3214.3737 3215.9500 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5789 6.4169 6.4179 IR Inten -- 19.3336 41.4443 17.7863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.04 0.00 -0.03 0.04 0.00 -0.03 0.04 2 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.13 -0.29 0.00 -0.01 -0.03 0.00 -0.01 -0.02 5 6 0.00 -0.05 0.04 0.00 -0.03 -0.04 0.00 0.03 0.04 6 1 0.00 0.13 -0.29 0.00 -0.01 0.03 0.00 0.01 -0.02 7 1 0.00 0.44 -0.01 0.00 0.50 -0.04 0.00 -0.51 0.04 8 1 0.00 0.15 -0.43 0.00 -0.19 0.45 0.00 0.19 -0.45 9 1 0.00 -0.44 -0.01 0.00 0.50 0.04 0.00 0.51 0.04 10 1 0.00 -0.15 -0.43 0.00 -0.19 -0.45 0.00 -0.19 -0.45 ------------------- - 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 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.83830 306.15247 392.99076 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99741 0.28291 0.22040 Rotational constants (GHZ): 20.78278 5.89491 4.59232 1 imaginary frequencies ignored. Zero-point vibrational energy 225150.3 (Joules/Mol) 53.81221 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.53 698.13 845.63 1000.49 1356.26 (Kelvin) 1379.50 1435.27 1512.25 1517.79 1561.95 1709.09 1855.16 1953.26 2016.88 2088.16 2642.20 2686.24 4519.33 4531.05 4572.98 4575.70 4624.76 4627.03 Zero-point correction= 0.085755 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090720 Thermal correction to Gibbs Free Energy= 0.060375 Sum of electronic and zero-point Energies= 0.134552 Sum of electronic and thermal Energies= 0.138573 Sum of electronic and thermal Enthalpies= 0.139517 Sum of electronic and thermal Free Energies= 0.109172 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.335 13.702 63.867 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.484 Vibrational 54.558 7.740 3.499 Vibration 1 0.701 1.650 1.349 Vibration 2 0.841 1.283 0.696 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.169708D-27 -27.770298 -63.943474 Total V=0 0.472365D+12 11.674277 26.881017 Vib (Bot) 0.593961D-39 -39.226242 -90.321760 Vib (Bot) 1 0.604356D+00 -0.218707 -0.503592 Vib (Bot) 2 0.343130D+00 -0.464542 -1.069647 Vib (Bot) 3 0.257255D+00 -0.589637 -1.357689 Vib (V=0) 0.165323D+01 0.218333 0.502731 Vib (V=0) 1 0.128438D+01 0.108692 0.250273 Vib (V=0) 2 0.110641D+01 0.043918 0.101124 Vib (V=0) 3 0.106230D+01 0.026247 0.060435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.182950D+05 4.262332 9.814382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000046856 -0.000006817 2 6 0.000000000 0.000030962 0.000025204 3 6 0.000000000 -0.000030962 0.000025204 4 1 0.000000000 -0.000008116 -0.000015086 5 6 0.000000000 0.000046856 -0.000006817 6 1 0.000000000 0.000008116 -0.000015086 7 1 0.000000000 -0.000019569 -0.000001353 8 1 0.000000000 -0.000007147 -0.000001948 9 1 0.000000000 0.000019569 -0.000001353 10 1 0.000000000 0.000007147 -0.000001948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046856 RMS 0.000017453 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 --- -0.00009 0.00900 0.01168 0.02335 0.02962 Eigenvalues --- 0.05571 0.06398 0.06594 0.07923 0.10724 Eigenvalues --- 0.11389 0.14090 0.16982 0.17593 0.26763 Eigenvalues --- 0.29349 0.44054 0.57210 0.70544 0.84064 Eigenvalues --- 0.84745 1.00548 1.64822 1.67590 Eigenvalue 1 is -8.90D-05 should be greater than 0.000000 Eigenvector: X8 X10 X4 X6 X1 1 0.49664 -0.49664 0.47337 -0.47337 -0.11346 X5 X2 X3 X7 X9 1 0.11346 0.10976 -0.10976 -0.06590 0.06590 Angle between quadratic step and forces= 75.85 degrees. ClnCor: largest displacement from symmetrization is 2.09D-13 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.97D-31 for atom 5. TrRot= 0.000000 0.000000 0.000027 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.84053 -0.00005 0.00000 -0.00029 -0.00029 2.84024 Z1 -0.96336 -0.00001 0.00000 -0.00005 -0.00002 -0.96338 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.36954 0.00003 0.00000 0.00003 0.00003 1.36957 Z2 1.08635 0.00003 0.00000 0.00018 0.00021 1.08656 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.36954 -0.00003 0.00000 -0.00003 -0.00003 -1.36957 Z3 1.08635 0.00003 0.00000 0.00018 0.00021 1.08656 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 2.23623 -0.00001 0.00000 0.00012 0.00012 2.23635 Z4 2.98676 -0.00002 0.00000 0.00006 0.00009 2.98685 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.84053 0.00005 0.00000 0.00029 0.00029 -2.84024 Z5 -0.96336 -0.00001 0.00000 -0.00005 -0.00002 -0.96338 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -2.23623 0.00001 0.00000 -0.00012 -0.00012 -2.23635 Z6 2.98676 -0.00002 0.00000 0.00006 0.00009 2.98685 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -4.91041 -0.00002 0.00000 0.00021 0.00021 -4.91020 Z7 -0.82747 0.00000 0.00000 -0.00033 -0.00030 -0.82777 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.09050 -0.00001 0.00000 0.00039 0.00039 -2.09011 Z8 -2.89724 0.00000 0.00000 0.00000 0.00003 -2.89722 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 4.91041 0.00002 0.00000 -0.00021 -0.00021 4.91020 Z9 -0.82747 0.00000 0.00000 -0.00033 -0.00030 -0.82777 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.09050 0.00001 0.00000 -0.00039 -0.00039 2.09011 Z10 -2.89724 0.00000 0.00000 0.00000 0.00003 -2.89722 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-1.101301D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 30 15:38:33 2013.