Entering Link 1 = C:\G09W\l1.exe PID= 3992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Mar-2013 ****************************************** %chk=G:\computational labs\module 3\diels alder\rl_13butadienemo.chk ---------------------------- # freq am1 geom=connectivity ---------------------------- 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=2/1,2,3; 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; ------------ butadiene MO ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0. -0.73925 0.55984 C 0. -1.52722 -0.49908 H 0. -1.18921 1.53614 H 0. -2.59514 -0.39774 H 0. -1.14785 -1.50299 C 0. 0.73925 0.55984 C 0. 1.52722 -0.49908 H 0. 1.18921 1.53614 H 0. 2.59514 -0.39774 H 0. 1.14785 -1.50299 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 -0.739251 0.559839 2 6 0 0.000000 -1.527222 -0.499075 3 1 0 0.000000 -1.189213 1.536141 4 1 0 0.000000 -2.595138 -0.397736 5 1 0 0.000000 -1.147851 -1.502985 6 6 0 0.000000 0.739251 0.559839 7 6 0 0.000000 1.527222 -0.499075 8 1 0 0.000000 1.189213 1.536141 9 1 0 0.000000 2.595138 -0.397736 10 1 0 0.000000 1.147851 -1.502985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319923 0.000000 3 H 1.075003 2.063094 0.000000 4 H 2.088364 1.072713 2.390922 0.000000 5 H 2.102902 1.073200 3.039408 1.821048 0.000000 6 C 1.478502 2.501639 2.161514 3.469164 2.795782 7 C 2.501639 3.054444 3.394279 4.123605 2.857246 8 H 2.161514 3.394279 2.378426 4.249846 3.833818 9 H 3.469164 4.123605 4.249846 5.190275 3.902761 10 H 2.795782 2.857246 3.833818 3.902761 2.295702 6 7 8 9 10 6 C 0.000000 7 C 1.319923 0.000000 8 H 1.075003 2.063094 0.000000 9 H 2.088364 1.072713 2.390922 0.000000 10 H 2.102902 1.073200 3.039408 1.821048 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 0.739251 0.559839 2 6 0 0.000000 1.527222 -0.499075 3 1 0 0.000000 1.189213 1.536141 4 1 0 0.000000 2.595138 -0.397736 5 1 0 0.000000 1.147851 -1.502985 6 6 0 0.000000 -0.739251 0.559839 7 6 0 0.000000 -1.527222 -0.499075 8 1 0 0.000000 -1.189213 1.536141 9 1 0 0.000000 -2.595138 -0.397736 10 1 0 0.000000 -1.147851 -1.502985 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601377 5.7315582 4.5409550 Standard basis: VSTO-6G (5D, 7F) 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. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1800711298 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (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. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.28D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.535216933554E-01 A.U. after 11 cycles Convg = 0.2645D-08 -V/T = 1.0040 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=801895. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 18 RMS=3.88D-01 Max=3.48D+00 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.05D-02 Max=2.30D-01 LinEq1: Iter= 2 NonCon= 18 RMS=4.97D-03 Max=2.19D-02 LinEq1: Iter= 3 NonCon= 18 RMS=3.99D-04 Max=2.26D-03 LinEq1: Iter= 4 NonCon= 18 RMS=3.95D-05 Max=1.93D-04 LinEq1: Iter= 5 NonCon= 18 RMS=3.66D-06 Max=1.95D-05 LinEq1: Iter= 6 NonCon= 17 RMS=4.51D-07 Max=1.77D-06 LinEq1: Iter= 7 NonCon= 2 RMS=3.69D-08 Max=1.64D-07 LinEq1: Iter= 8 NonCon= 0 RMS=4.01D-09 Max=1.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 33.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -1.33368 -1.14689 -0.88921 -0.70991 -0.62614 Alpha occ. eigenvalues -- -0.55167 -0.52351 -0.45330 -0.44283 -0.43789 Alpha occ. eigenvalues -- -0.35083 Alpha virt. eigenvalues -- 0.01977 0.08393 0.14267 0.15094 0.16305 Alpha virt. eigenvalues -- 0.17545 0.19029 0.19313 0.21007 0.21153 Alpha virt. eigenvalues -- 0.21961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204365 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.883960 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888300 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890074 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133301 7 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.204365 0.000000 0.000000 0.000000 8 H 0.000000 0.883960 0.000000 0.000000 9 H 0.000000 0.000000 0.888300 0.000000 10 H 0.000000 0.000000 0.000000 0.890074 Mulliken atomic charges: 1 1 C -0.133301 2 C -0.204365 3 H 0.116040 4 H 0.111700 5 H 0.109926 6 C -0.133301 7 C -0.204365 8 H 0.116040 9 H 0.111700 10 H 0.109926 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017261 2 C 0.017261 6 C -0.017261 7 C 0.017261 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.077610 2 C -0.201077 3 H 0.089267 4 H 0.104609 5 H 0.084810 6 C -0.077610 7 C -0.201077 8 H 0.089267 9 H 0.104609 10 H 0.084810 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011657 2 C -0.011657 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.011657 7 C -0.011657 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0238 Tot= 0.0238 N-N= 7.018007112977D+01 E-N=-1.118565042876D+02 KE=-1.346486394972D+01 Exact polarizability: 6.720 0.000 53.115 0.000 0.000 41.057 Approx polarizability: 4.924 0.000 33.501 0.000 0.000 31.561 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 --- -383.2250 -331.5292 -170.7911 -95.9062 -0.0067 -0.0007 Low frequencies --- 0.0010 166.8447 229.3658 ****** 1 imaginary frequencies (negative Signs) ****** 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 B1 A1 Frequencies -- -381.2770 157.2970 166.8447 Red. masses -- 1.2682 1.1407 2.2035 Frc consts -- 0.1086 0.0166 0.0361 IR Inten -- 0.0000 9.8856 0.0678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.07 0.00 0.00 0.00 -0.01 -0.09 2 6 0.07 0.00 0.00 0.03 0.00 0.00 0.00 0.20 0.07 3 1 -0.48 0.00 0.00 0.22 0.00 0.00 0.00 -0.12 -0.03 4 1 -0.18 0.00 0.00 0.56 0.00 0.00 0.00 0.18 0.39 5 1 0.48 0.00 0.00 -0.37 0.00 0.00 0.00 0.49 -0.04 6 6 0.09 0.00 0.00 -0.07 0.00 0.00 0.00 0.01 -0.09 7 6 -0.07 0.00 0.00 0.03 0.00 0.00 0.00 -0.20 0.07 8 1 0.48 0.00 0.00 0.22 0.00 0.00 0.00 0.12 -0.03 9 1 0.18 0.00 0.00 0.56 0.00 0.00 0.00 -0.18 0.39 10 1 -0.48 0.00 0.00 -0.37 0.00 0.00 0.00 -0.49 -0.04 4 5 6 B2 A2 B1 Frequencies -- 498.9284 586.5325 815.2266 Red. masses -- 1.8421 1.2992 1.1383 Frc consts -- 0.2702 0.2633 0.4457 IR Inten -- 0.0952 0.0000 41.8995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.15 0.11 0.00 0.00 0.08 0.00 0.00 2 6 0.00 -0.05 0.05 -0.01 0.00 0.00 -0.02 0.00 0.00 3 1 0.00 0.00 0.18 0.26 0.00 0.00 -0.62 0.00 0.00 4 1 0.00 -0.03 -0.39 -0.56 0.00 0.00 0.18 0.00 0.00 5 1 0.00 -0.49 0.20 0.31 0.00 0.00 -0.28 0.00 0.00 6 6 0.00 0.10 -0.15 -0.11 0.00 0.00 0.08 0.00 0.00 7 6 0.00 -0.05 -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 8 1 0.00 0.00 -0.18 -0.26 0.00 0.00 -0.62 0.00 0.00 9 1 0.00 -0.03 0.39 0.56 0.00 0.00 0.18 0.00 0.00 10 1 0.00 -0.49 -0.20 -0.31 0.00 0.00 -0.28 0.00 0.00 7 8 9 A1 A2 B1 Frequencies -- 860.6647 892.6787 957.8948 Red. masses -- 1.5320 1.4836 1.3504 Frc consts -- 0.6686 0.6966 0.7301 IR Inten -- 0.0249 0.0000 88.0448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.01 0.15 0.00 0.00 -0.04 0.00 0.00 2 6 0.00 0.13 0.03 0.00 0.00 0.00 0.12 0.00 0.00 3 1 0.00 -0.10 0.07 -0.60 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.16 -0.52 -0.11 0.00 0.00 -0.48 0.00 0.00 5 1 0.00 -0.35 0.19 -0.33 0.00 0.00 -0.51 0.00 0.00 6 6 0.00 -0.07 -0.01 -0.15 0.00 0.00 -0.04 0.00 0.00 7 6 0.00 -0.13 0.03 0.00 0.00 0.00 0.12 0.00 0.00 8 1 0.00 0.10 0.07 0.60 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.16 -0.52 0.11 0.00 0.00 -0.48 0.00 0.00 10 1 0.00 0.35 0.19 0.33 0.00 0.00 -0.51 0.00 0.00 10 11 12 A2 B2 A1 Frequencies -- 960.1946 1033.4222 1118.1634 Red. masses -- 1.5846 1.8631 1.4656 Frc consts -- 0.8608 1.1723 1.0796 IR Inten -- 0.0000 3.6642 0.1084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.00 0.09 0.11 0.00 0.11 0.07 2 6 0.13 0.00 0.00 0.00 -0.13 -0.03 0.00 0.04 -0.05 3 1 0.11 0.00 0.00 0.00 0.29 0.02 0.00 0.63 -0.17 4 1 -0.47 0.00 0.00 0.00 -0.15 0.46 0.00 0.05 -0.04 5 1 -0.49 0.00 0.00 0.00 0.33 -0.18 0.00 0.21 -0.10 6 6 0.09 0.00 0.00 0.00 0.09 -0.11 0.00 -0.11 0.07 7 6 -0.13 0.00 0.00 0.00 -0.13 0.03 0.00 -0.04 -0.05 8 1 -0.11 0.00 0.00 0.00 0.29 -0.02 0.00 -0.63 -0.17 9 1 0.47 0.00 0.00 0.00 -0.15 -0.46 0.00 -0.05 -0.04 10 1 0.49 0.00 0.00 0.00 0.33 0.18 0.00 -0.21 -0.10 13 14 15 B2 A1 B2 Frequencies -- 1232.0556 1292.3139 1352.5259 Red. masses -- 1.1439 1.6047 1.0785 Frc consts -- 1.0231 1.5790 1.1624 IR Inten -- 0.0230 0.0543 0.8080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 0.13 0.07 0.00 -0.02 0.03 2 6 0.00 0.01 0.06 0.00 -0.02 -0.08 0.00 -0.02 0.03 3 1 0.00 0.61 -0.30 0.00 -0.47 0.33 0.00 0.07 -0.01 4 1 0.00 0.01 -0.01 0.00 0.00 -0.06 0.00 0.04 -0.50 5 1 0.00 -0.14 0.11 0.00 0.32 -0.20 0.00 0.46 -0.16 6 6 0.00 -0.05 0.01 0.00 -0.13 0.07 0.00 -0.02 -0.03 7 6 0.00 0.01 -0.06 0.00 0.02 -0.08 0.00 -0.02 -0.03 8 1 0.00 0.61 0.30 0.00 0.47 0.33 0.00 0.07 0.01 9 1 0.00 0.01 0.01 0.00 0.00 -0.06 0.00 0.04 0.50 10 1 0.00 -0.14 -0.11 0.00 -0.32 -0.20 0.00 0.46 0.16 16 17 18 A1 B2 A1 Frequencies -- 1387.0004 1889.0702 1899.5601 Red. masses -- 1.2517 8.4134 9.1344 Frc consts -- 1.4187 17.6897 19.4194 IR Inten -- 4.1777 0.3818 0.2578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 0.26 -0.34 0.00 -0.37 0.30 2 6 0.00 -0.03 0.06 0.00 -0.23 0.31 0.00 0.23 -0.30 3 1 0.00 0.03 -0.04 0.00 -0.23 -0.10 0.00 -0.04 0.20 4 1 0.00 0.03 -0.53 0.00 -0.21 -0.06 0.00 0.20 0.00 5 1 0.00 0.44 -0.13 0.00 0.11 0.20 0.00 -0.11 -0.19 6 6 0.00 0.08 0.00 0.00 0.26 0.34 0.00 0.37 0.30 7 6 0.00 0.03 0.06 0.00 -0.23 -0.31 0.00 -0.23 -0.30 8 1 0.00 -0.03 -0.04 0.00 -0.23 0.10 0.00 0.04 0.20 9 1 0.00 -0.03 -0.53 0.00 -0.21 0.06 0.00 -0.20 0.00 10 1 0.00 -0.44 -0.13 0.00 0.11 -0.20 0.00 0.11 -0.19 19 20 21 B2 A1 B2 Frequencies -- 3347.1645 3349.6633 3370.7569 Red. masses -- 1.0861 1.0915 1.0952 Frc consts -- 7.1692 7.2154 7.3319 IR Inten -- 2.5063 1.2378 7.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.04 2 6 0.00 -0.03 -0.03 0.00 0.04 0.04 0.00 -0.04 -0.03 3 1 0.00 -0.21 -0.46 0.00 0.17 0.38 0.00 0.20 0.45 4 1 0.00 0.30 0.01 0.00 -0.36 -0.02 0.00 0.36 0.02 5 1 0.00 0.13 0.37 0.00 -0.14 -0.41 0.00 0.11 0.33 6 6 0.00 0.02 -0.04 0.00 0.01 -0.03 0.00 -0.02 0.04 7 6 0.00 -0.03 0.03 0.00 -0.04 0.04 0.00 -0.04 0.03 8 1 0.00 -0.21 0.46 0.00 -0.17 0.38 0.00 0.20 -0.45 9 1 0.00 0.30 -0.01 0.00 0.36 -0.02 0.00 0.36 -0.02 10 1 0.00 0.13 -0.37 0.00 0.14 -0.41 0.00 0.11 -0.33 22 23 24 A1 B2 A1 Frequencies -- 3375.9827 3393.9762 3395.2031 Red. masses -- 1.0936 1.0524 1.0519 Frc consts -- 7.3439 7.1427 7.1442 IR Inten -- 33.9565 40.1196 16.0835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.02 0.00 -0.03 0.03 0.00 0.03 -0.03 3 1 0.00 -0.23 -0.52 0.00 -0.02 -0.05 0.00 0.01 0.02 4 1 0.00 -0.28 -0.01 0.00 0.52 0.06 0.00 -0.53 -0.06 5 1 0.00 -0.09 -0.29 0.00 -0.18 -0.44 0.00 0.17 0.43 6 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.03 0.02 0.00 -0.03 -0.03 0.00 -0.03 -0.03 8 1 0.00 0.23 -0.52 0.00 -0.02 0.05 0.00 -0.01 0.02 9 1 0.00 0.28 -0.01 0.00 0.52 -0.06 0.00 0.53 -0.06 10 1 0.00 0.09 -0.29 0.00 -0.18 0.44 0.00 -0.17 0.43 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 82.55855 314.87794 397.43648 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) 1.04912 0.27507 0.21793 Rotational constants (GHZ): 21.86014 5.73156 4.54096 1 imaginary frequencies ignored. Zero-point vibrational energy 223301.6 (Joules/Mol) 53.37037 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 226.32 240.05 717.85 843.89 1172.93 (Kelvin) 1238.30 1284.36 1378.20 1381.50 1486.86 1608.79 1772.65 1859.35 1945.98 1995.58 2717.95 2733.04 4815.82 4819.41 4849.76 4857.28 4883.17 4884.93 Zero-point correction= 0.085051 (Hartree/Particle) Thermal correction to Energy= 0.089900 Thermal correction to Enthalpy= 0.090845 Thermal correction to Gibbs Free Energy= 0.058766 Sum of electronic and zero-point Energies= 0.138573 Sum of electronic and thermal Energies= 0.143422 Sum of electronic and thermal Enthalpies= 0.144366 Sum of electronic and thermal Free Energies= 0.112287 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.413 15.807 67.516 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.473 Vibrational 54.636 9.845 7.159 Vibration 1 0.621 1.894 2.582 Vibration 2 0.624 1.883 2.471 Vibration 3 0.854 1.252 0.661 Vibration 4 0.944 1.061 0.473 Q Log10(Q) Ln(Q) Total Bot 0.932680D-27 -27.030267 -62.239491 Total V=0 0.123152D+13 12.090442 27.839272 Vib (Bot) 0.328260D-38 -38.483782 -88.612182 Vib (Bot) 1 0.128631D+01 0.109345 0.251775 Vib (Bot) 2 0.120910D+01 0.082462 0.189875 Vib (Bot) 3 0.329725D+00 -0.481848 -1.109495 Vib (Bot) 4 0.258100D+00 -0.588212 -1.354408 Vib (V=0) 0.433439D+01 0.636928 1.466581 Vib (V=0) 1 0.188007D+01 0.274173 0.631308 Vib (V=0) 2 0.180840D+01 0.257295 0.592445 Vib (V=0) 3 0.109893D+01 0.040971 0.094338 Vib (V=0) 4 0.106269D+01 0.026405 0.060800 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.181929D+05 4.259902 9.808788 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.040803334 0.001626146 2 6 0.000000000 0.003457341 -0.004824540 3 1 0.000000000 -0.005562499 0.021596141 4 1 0.000000000 -0.019601076 0.000027771 5 1 0.000000000 0.005227148 -0.018425518 6 6 0.000000000 -0.040803334 0.001626146 7 6 0.000000000 -0.003457341 -0.004824540 8 1 0.000000000 0.005562499 0.021596141 9 1 0.000000000 0.019601076 0.000027771 10 1 0.000000000 -0.005227148 -0.018425518 ------------------------------------------------------------------- Cartesian Forces: Max 0.040803334 RMS 0.014026514 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 --- -0.00731 0.00234 0.00304 0.01671 0.02228 Eigenvalues --- 0.04789 0.04798 0.06154 0.07287 0.09664 Eigenvalues --- 0.10197 0.13333 0.15267 0.16848 0.25467 Eigenvalues --- 0.30667 0.48440 0.62175 0.79412 0.92310 Eigenvalues --- 0.92850 0.97242 1.76306 1.76465 Eigenvalue 1 is -7.31D-03 should be greater than 0.000000 Eigenvector: X10 X5 X8 X3 X2 1 -0.49955 0.49955 0.46771 -0.46771 0.11895 X7 X1 X6 X9 X4 1 -0.11895 -0.09457 0.09457 0.09275 -0.09275 Quadratic step=5.178D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.162D-03. Angle between NR and scaled steps= 13.71 degrees. Angle between quadratic step and forces= 66.30 degrees. ClnCor: largest displacement from symmetrization is 1.04D-14 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.94D-31 for atom 4. TrRot= 0.000000 0.000000 0.005862 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 -1.39698 0.04080 0.00000 0.02786 0.02786 -1.36912 Z1 1.05794 0.00163 0.00000 0.04608 0.05194 1.10988 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -2.88603 0.00346 0.00000 0.06541 0.06541 -2.82063 Z2 -0.94312 -0.00482 0.00000 -0.01677 -0.01091 -0.95402 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.24729 -0.00556 0.00000 -0.00100 -0.00100 -2.24829 Z3 2.90289 0.02160 0.00000 0.09044 0.09630 2.99918 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -4.90410 -0.01960 0.00000 0.01247 0.01247 -4.89163 Z4 -0.75161 0.00003 0.00000 -0.10825 -0.10239 -0.85400 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.16912 0.00523 0.00000 0.12678 0.12678 -2.04234 Z5 -2.84023 -0.01843 0.00000 -0.04081 -0.03495 -2.87518 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 1.39698 -0.04080 0.00000 -0.02786 -0.02786 1.36912 Z6 1.05794 0.00163 0.00000 0.04608 0.05194 1.10988 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.88603 -0.00346 0.00000 -0.06541 -0.06541 2.82063 Z7 -0.94312 -0.00482 0.00000 -0.01677 -0.01091 -0.95402 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 2.24729 0.00556 0.00000 0.00100 0.00100 2.24829 Z8 2.90289 0.02160 0.00000 0.09044 0.09630 2.99918 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 4.90410 0.01960 0.00000 -0.01247 -0.01247 4.89163 Z9 -0.75161 0.00003 0.00000 -0.10825 -0.10239 -0.85400 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.16912 -0.00523 0.00000 -0.12678 -0.12678 2.04234 Z10 -2.84023 -0.01843 0.00000 -0.04081 -0.03495 -2.87518 Item Value Threshold Converged? Maximum Force 0.040803 0.000450 NO RMS Force 0.014027 0.000300 NO Maximum Displacement 0.126780 0.001800 NO RMS Displacement 0.054820 0.001200 NO Predicted change in Energy=-4.742377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP71|Freq|RAM1|ZDO|C4H6|RL1210|08-Mar-2013|0||# freq am 1 geom=connectivity||butadiene MO||0,1|C,0.,-0.73925101,0.55983875|C,0 .,-1.52722216,-0.49907532|H,0.,-1.18921322,1.5361412|H,0.,-2.59513774, -0.39773635|H,0.,-1.14785107,-1.50298543|C,0.,0.73925101,0.55983875|C, 0.,1.52722216,-0.49907532|H,0.,1.18921322,1.5361412|H,0.,2.59513774,-0 .39773635|H,0.,1.14785107,-1.50298543||Version=EM64W-G09RevC.01|State= 1-A1|HF=0.0535217|RMSD=2.645e-009|RMSF=1.403e-002|ZeroPoint=0.0850511| Thermal=0.0899005|Dipole=0.,0.,-0.0093476|DipoleDeriv=-0.1419263,0.,0. ,0.,0.0286618,-0.0547787,0.,-0.1034384,-0.1195664,-0.2936689,0.,0.,0., -0.192097,-0.0111891,0.,-0.0022927,-0.1174637,0.1411654,0.,0.,0.,0.015 8007,-0.0500835,0.,-0.0094942,0.110835,0.1412259,0.,0.,0.,0.1435338,0. 0310101,0.,-0.0182413,0.0290675,0.1532023,0.,0.,0.,0.0041003,-0.016579 2,0.,0.05505,0.0971279,-0.1419263,0.,0.,0.,0.0286618,0.0547787,0.,0.10 34384,-0.1195664,-0.2936689,0.,0.,0.,-0.192097,0.0111891,0.,0.0022927, -0.1174637,0.1411654,0.,0.,0.,0.0158007,0.0500835,0.,0.0094942,0.11083 5,0.1412259,0.,0.,0.,0.1435338,-0.0310101,0.,0.0182413,0.0290675,0.153 2023,0.,0.,0.,0.0041003,0.0165792,0.,-0.05505,0.0971279|Polar=6.719861 1,0.,53.1145777,0.,0.,41.0571212|HyperPolar=0.,0.,0.,0.,-1.4076479,0., -8.5832747,0.,0.,9.0427029|PG=C02V [SGV(C4H6)]|NImag=1||0.13634730,0., 0.76586123,0.,0.19241484,0.90347742,-0.05419723,0.,0.,0.11364901,0.,-0 .28958849,-0.30086417,0.,0.76805458,0.,-0.29323336,-0.48238755,0.,0.19 332545,0.87872177,-0.03720050,0.,0.,0.00857838,0.,0.,0.01462733,0.,-0. 08445743,0.12270259,0.,0.00782451,-0.01720197,0.,0.11059629,0.,0.12203 198,-0.29583644,0.,0.00160728,-0.04432371,0.,-0.13083660,0.34453528,0. 00679729,0.,0.,-0.03564648,0.,0.,-0.00421292,0.,0.,0.01474371,0.,-0.03 278384,-0.00997219,0.,-0.35398721,0.03096083,0.,0.00002038,-0.00076778 ,0.,0.40414555,0.,-0.03207319,-0.00121638,0.,0.03541746,-0.03582453,0. ,-0.00100994,-0.00042029,0.,-0.02842022,0.04651208,0.00872149,0.,0.,-0 .03874843,0.,0.,0.00970116,0.,0.,0.00932899,0.,0.,0.01526518,0.,0.0081 2001,-0.02066078,0.,-0.07451007,0.10995442,0.,-0.00135493,-0.00181381, 0.,-0.01677624,0.02778743,0.,0.08591855,0.,0.00122099,-0.04138145,0.,0 .10638218,-0.31416208,0.,-0.00163125,-0.00150130,0.,0.01003498,-0.0065 5894,0.,-0.11535526,0.36336773,-0.07896728,0.,0.,0.00538610,0.,0.,0.00 795029,0.,0.,0.01009743,0.,0.,-0.00493456,0.,0.,0.13634730,0.,-0.28582 438,0.00986571,0.,-0.05348151,-0.02852669,0.,-0.02757740,0.01046301,0. ,-0.00046686,-0.00114517,0.,0.00019870,-0.00029553,0.,0.76586123,0.,-0 .00986571,-0.07793090,0.,-0.03285494,0.00098018,0.,0.02820021,-0.00315 468,0.,-0.00183586,-0.00252968,0.,-0.00002339,-0.00002054,0.,-0.192414 84,0.90347742,0.00538610,0.,0.,0.00042388,0.,0.,0.00077725,0.,0.,-0.00 028296,0.,0.,0.00006041,0.,0.,-0.05419723,0.,0.,0.11364901,0.,-0.05348 151,0.03285494,0.,-0.00036603,0.00325321,0.,-0.00365742,-0.00035289,0. ,0.00018419,0.00013346,0.,-0.00047248,-0.00002054,0.,-0.28958849,0.300 86417,0.,0.76805458,0.,0.02852669,0.00098018,0.,-0.00325321,-0.0033733 5,0.,-0.00100413,0.00023266,0.,-0.00005961,-0.00004047,0.,-0.00040432, 0.00017719,0.,0.29323336,-0.48238755,0.,-0.19332545,0.87872177,0.00795 029,0.,0.,0.00077725,0.,0.,0.00007664,0.,0.,-0.00046429,0.,0.,0.000166 47,0.,0.,-0.03720050,0.,0.,0.00857838,0.,0.,0.01462733,0.,-0.02757740, -0.02820021,0.,-0.00365742,0.00100413,0.,-0.00113661,-0.00028818,0.,-0 .00036210,-0.00063318,0.,0.00010464,0.00014026,0.,-0.08445743,-0.12270 259,0.,0.00782451,0.01720197,0.,0.11059629,0.,-0.01046301,-0.00315468, 0.,0.00035289,0.00023266,0.,0.00028818,0.00042227,0.,0.00000246,0.0000 7220,0.,0.00004059,-0.00002600,0.,-0.12203198,-0.29583644,0.,-0.001607 28,-0.04432371,0.,0.13083660,0.34453528,0.01009743,0.,0.,-0.00028296,0 .,0.,-0.00046429,0.,0.,-0.00079356,0.,0.,0.00043248,0.,0.,0.00679729,0 .,0.,-0.03564648,0.,0.,-0.00421292,0.,0.,0.01474371,0.,-0.00046686,0.0 0183586,0.,0.00018419,0.00005961,0.,-0.00036210,-0.00000246,0.,-0.0000 7357,0.00003979,0.,0.00009968,-0.00009717,0.,-0.03278384,0.00997219,0. ,-0.35398721,-0.03096083,0.,0.00002038,0.00076778,0.,0.40414555,0.,0.0 0114517,-0.00252968,0.,-0.00013346,-0.00004047,0.,0.00063318,0.0000722 0,0.,-0.00003979,0.00005689,0.,0.00009645,-0.00005093,0.,0.03207319,-0 .00121638,0.,-0.03541746,-0.03582453,0.,0.00100994,-0.00042029,0.,0.02 842022,0.04651208,-0.00493456,0.,0.,0.00006041,0.,0.,0.00016647,0.,0., 0.00043248,0.,0.,0.00000703,0.,0.,0.00872149,0.,0.,-0.03874843,0.,0.,0 .00970116,0.,0.,0.00932899,0.,0.,0.01526518,0.,0.00019870,0.00002339,0 .,-0.00047248,0.00040432,0.,0.00010464,-0.00004059,0.,0.00009968,-0.00 009645,0.,-0.00132787,-0.00037870,0.,0.00812001,0.02066078,0.,-0.07451 007,-0.10995442,0.,-0.00135493,0.00181381,0.,-0.01677624,-0.02778743,0 .,0.08591855,0.,0.00029553,-0.00002054,0.,0.00002054,0.00017719,0.,-0. 00014026,-0.00002600,0.,0.00009717,-0.00005093,0.,0.00037870,0.0001563 1,0.,-0.00122099,-0.04138145,0.,-0.10638218,-0.31416208,0.,0.00163125, -0.00150130,0.,-0.01003498,-0.00655894,0.,0.11535526,0.36336773||0.,-0 .04080333,-0.00162615,0.,-0.00345734,0.00482454,0.,0.00556250,-0.02159 614,0.,0.01960108,-0.00002777,0.,-0.00522715,0.01842552,0.,0.04080333, -0.00162615,0.,0.00345734,0.00482454,0.,-0.00556250,-0.02159614,0.,-0. 01960108,-0.00002777,0.,0.00522715,0.01842552|||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 21:35:29 2013.