Entering Link 1 = C:\G03W\l1.exe PID= 2936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Diels Alder\Butadiene\ethylene_AM1_Freq.chk ---------------------------------------- # freq ram1 geom=connectivity pop=(full) ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=3/1; 7/8=1,25=1/16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.66298 H 0. 0.92407 1.25652 H 0. -0.92407 1.25652 C 0. 0. -0.66298 H 0. -0.92407 -1.25652 H 0. 0.92407 -1.25652 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 0.000000 0.662975 2 1 0 0.000000 0.924073 1.256524 3 1 0 0.000000 -0.924073 1.256524 4 6 0 0.000000 0.000000 -0.662975 5 1 0 0.000000 -0.924073 -1.256524 6 1 0 0.000000 0.924073 -1.256524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098276 0.000000 3 H 1.098276 1.848145 0.000000 4 C 1.325950 2.130349 2.130349 0.000000 5 H 2.130349 3.119464 2.513049 1.098276 0.000000 6 H 2.130349 2.513049 3.119464 1.098276 1.848145 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662975 2 1 0 0.000000 0.924073 1.256524 3 1 0 0.000000 -0.924073 1.256524 4 6 0 0.000000 0.000000 -0.662975 5 1 0 0.000000 -0.924073 -1.256524 6 1 0 0.000000 0.924073 -1.256524 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8114070 29.8798726 24.8269533 Standard basis: VSTO-3G (5D, 7F) There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 19.4021518898 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.689D+00 DiagD=T ESCF= 2.794819 Diff=-0.154D+01 RMSDP= 0.408D+00. It= 2 PL= 0.535D-01 DiagD=T ESCF= 0.856205 Diff=-0.194D+01 RMSDP= 0.995D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 0.723552 Diff=-0.133D+00 RMSDP= 0.378D-02. It= 4 PL= 0.549D-03 DiagD=F ESCF= 0.708923 Diff=-0.146D-01 RMSDP= 0.160D-03. It= 5 PL= 0.222D-03 DiagD=F ESCF= 0.712854 Diff= 0.393D-02 RMSDP= 0.609D-04. It= 6 PL= 0.876D-04 DiagD=F ESCF= 0.712850 Diff=-0.382D-05 RMSDP= 0.435D-04. It= 7 PL= 0.699D-05 DiagD=F ESCF= 0.712848 Diff=-0.132D-05 RMSDP= 0.210D-05. It= 8 PL= 0.256D-05 DiagD=F ESCF= 0.712849 Diff= 0.580D-06 RMSDP= 0.643D-06. 4-point extrapolation. It= 9 PL= 0.942D-06 DiagD=F ESCF= 0.712849 Diff=-0.415D-09 RMSDP= 0.359D-06. It= 10 PL= 0.140D-05 DiagD=F ESCF= 0.712849 Diff=-0.450D-09 RMSDP= 0.584D-06. It= 11 PL= 0.858D-06 DiagD=F ESCF= 0.712849 Diff= 0.438D-09 RMSDP= 0.205D-06. It= 12 PL= 0.320D-06 DiagD=F ESCF= 0.712849 Diff=-0.410D-10 RMSDP= 0.117D-06. It= 13 PL= 0.109D-07 DiagD=F ESCF= 0.712849 Diff=-0.105D-10 RMSDP= 0.313D-08. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. Skip step-back as it is equivalent to step-up. SE2nd: IAtom= 1 IXYZ=2 IS=1. Skip step-back as it is equivalent to step-up. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. Skip step-back as it is equivalent to step-up. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 18 J= 2 Difference= 4.6727003966D-03 Max difference between analytic and numerical forces: I= 12 Difference= 1.0523945390D-04 Energy= 0.026197232797 NIter= 14. Dipole moment= 0.000000 0.000000 0.000000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21850 -0.80441 -0.58045 -0.52560 -0.43497 Alpha occ. eigenvalues -- -0.38776 Alpha virt. eigenvalues -- 0.05284 0.14739 0.16157 0.18680 0.20430 Alpha virt. eigenvalues -- 0.21284 Molecular Orbital Coefficients 1 2 3 4 5 (AG)--O (B1U)--O (B2U)--O (AG)--O (B3G)--O EIGENVALUES -- -1.21850 -0.80441 -0.58045 -0.52560 -0.43497 1 1 C 1S 0.62291 0.48397 0.00000 0.00282 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.54274 0.00000 0.46296 4 1PZ -0.17837 0.29109 0.00000 0.60107 0.00000 5 2 H 1S 0.20022 0.30086 0.32049 0.26335 0.37794 6 3 H 1S 0.20022 0.30086 -0.32049 0.26335 -0.37794 7 4 C 1S 0.62291 -0.48397 0.00000 0.00282 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.54274 0.00000 -0.46296 10 1PZ 0.17837 0.29109 0.00000 -0.60107 0.00000 11 5 H 1S 0.20022 -0.30086 -0.32049 0.26335 0.37794 12 6 H 1S 0.20022 -0.30086 0.32049 0.26335 -0.37794 6 7 8 9 10 (B3U)--O (B2G)--V (B2U)--V (B1U)--V (AG)--V EIGENVALUES -- -0.38776 0.05284 0.14739 0.16157 0.18680 1 1 C 1S 0.00000 0.00000 0.00000 0.40775 -0.33463 2 1PX 0.70711 0.70711 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.45325 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.14097 -0.32695 5 2 H 1S 0.00000 0.00000 -0.38378 -0.39615 0.37492 6 3 H 1S 0.00000 0.00000 0.38378 -0.39615 0.37492 7 4 C 1S 0.00000 0.00000 0.00000 -0.40775 -0.33463 8 1PX 0.70711 -0.70711 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.45325 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.14097 0.32695 11 5 H 1S 0.00000 0.00000 0.38378 0.39615 0.37492 12 6 H 1S 0.00000 0.00000 -0.38378 0.39615 0.37492 11 12 (B3G)--V (B1U)--V EIGENVALUES -- 0.20430 0.21284 1 1 C 1S 0.00000 -0.31546 2 1PX 0.00000 0.00000 3 1PY 0.53448 0.00000 4 1PZ 0.00000 0.62880 5 2 H 1S -0.32736 -0.05047 6 3 H 1S 0.32736 -0.05047 7 4 C 1S 0.00000 0.31546 8 1PX 0.00000 0.00000 9 1PY -0.53448 0.00000 10 1PZ 0.00000 0.62880 11 5 H 1S -0.32736 0.05047 12 6 H 1S 0.32736 0.05047 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.24450 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.01779 4 1PZ 0.06294 0.00000 0.00000 0.95567 5 2 H 1S 0.54214 0.00000 0.69783 0.42032 0.89102 6 3 H 1S 0.54214 0.00000 -0.69783 0.42032 -0.09119 7 4 C 1S 0.30759 0.00000 0.00000 -0.50058 -0.04030 8 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.16048 0.00000 -0.00205 10 1PZ 0.50058 0.00000 0.00000 -0.61674 -0.07000 11 5 H 1S -0.04030 0.00000 0.00205 0.07000 0.11808 12 6 H 1S -0.04030 0.00000 -0.00205 0.07000 -0.04240 6 7 8 9 10 6 3 H 1S 0.89102 7 4 C 1S -0.04030 1.24450 8 1PX 0.00000 0.00000 1.00000 9 1PY 0.00205 0.00000 0.00000 1.01779 10 1PZ -0.07000 -0.06294 0.00000 0.00000 0.95567 11 5 H 1S -0.04240 0.54214 0.00000 -0.69783 -0.42032 12 6 H 1S 0.11808 0.54214 0.00000 0.69783 -0.42032 11 12 11 5 H 1S 0.89102 12 6 H 1S -0.09119 0.89102 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24450 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.01779 4 1PZ 0.00000 0.00000 0.00000 0.95567 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.89102 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.89102 7 4 C 1S 0.00000 1.24450 8 1PX 0.00000 0.00000 1.00000 9 1PY 0.00000 0.00000 0.00000 1.01779 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.95567 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.89102 12 6 H 1S 0.00000 0.89102 Gross orbital populations: 1 1 1 C 1S 1.24450 2 1PX 1.00000 3 1PY 1.01779 4 1PZ 0.95567 5 2 H 1S 0.89102 6 3 H 1S 0.89102 7 4 C 1S 1.24450 8 1PX 1.00000 9 1PY 1.01779 10 1PZ 0.95567 11 5 H 1S 0.89102 12 6 H 1S 0.89102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217960 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891020 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891020 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891020 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891020 Mulliken atomic charges: 1 1 C -0.217960 2 H 0.108980 3 H 0.108980 4 C -0.217960 5 H 0.108980 6 H 0.108980 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.174818 2 H 0.087413 3 H 0.087413 4 C -0.174818 5 H 0.087413 6 H 0.087413 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 H 0.000000 3 H 0.000000 4 C 0.000007 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00001 Full mass-weighted force constant matrix: Low frequencies --- -0.0674 -0.0178 -0.0103 22.3731 166.9902 206.2020 Low frequencies --- 834.0307 874.3184 1035.9992 Diagonal vibrational polarizability: 2.2989785 0.0546017 0.1193234 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 B2U AU B2G Frequencies -- 834.0307 874.3184 1035.9436 Red. masses -- 1.0495 1.0078 1.5380 Frc consts -- 0.4301 0.4539 0.9725 IR Inten -- 0.6097 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.16 0.00 0.00 2 1 0.00 0.26 -0.43 0.50 0.00 0.00 -0.49 0.00 0.00 3 1 0.00 0.26 0.43 -0.50 0.00 0.00 -0.49 0.00 0.00 4 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 5 1 0.00 0.26 -0.43 0.50 0.00 0.00 0.49 0.00 0.00 6 1 0.00 0.26 0.43 -0.50 0.00 0.00 0.49 0.00 0.00 4 5 6 B3U B3G AG Frequencies -- 1067.6800 1147.3541 1387.5063 Red. masses -- 1.1607 1.5759 1.0161 Frc consts -- 0.7796 1.2223 1.1525 IR Inten -- 97.3832 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.02 2 1 0.50 0.00 0.00 0.00 -0.17 0.46 0.00 -0.25 0.43 3 1 0.50 0.00 0.00 0.00 -0.17 -0.46 0.00 0.25 0.43 4 6 -0.08 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.02 5 1 0.50 0.00 0.00 0.00 0.17 -0.46 0.00 0.25 -0.43 6 1 0.50 0.00 0.00 0.00 0.17 0.46 0.00 -0.25 -0.43 7 8 9 B1U AG B3G Frequencies -- 1411.9594 1826.8676 3155.3320 Red. masses -- 1.1090 7.1905 1.0965 Frc consts -- 1.3026 14.1391 6.4318 IR Inten -- 1.8602 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.53 0.00 -0.06 0.00 2 1 0.00 0.29 -0.40 0.00 0.33 0.05 0.00 0.41 0.28 3 1 0.00 -0.29 -0.40 0.00 -0.33 0.05 0.00 0.41 -0.28 4 6 0.00 0.00 0.07 0.00 0.00 -0.53 0.00 0.06 0.00 5 1 0.00 0.29 -0.40 0.00 -0.33 -0.05 0.00 -0.41 -0.28 6 1 0.00 -0.29 -0.40 0.00 0.33 -0.05 0.00 -0.41 0.28 10 11 12 B2U AG B1U Frequencies -- 3185.1521 3209.3126 3216.9706 Red. masses -- 1.1100 1.0587 1.0504 Frc consts -- 6.6348 6.4246 6.4047 IR Inten -- 11.6926 0.0000 36.2302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 2 1 0.00 -0.41 -0.29 0.00 -0.43 -0.26 0.00 0.42 0.26 3 1 0.00 -0.41 0.29 0.00 0.43 -0.26 0.00 -0.42 0.26 4 6 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 5 1 0.00 -0.41 -0.29 0.00 0.43 0.26 0.00 0.42 0.26 6 1 0.00 -0.41 0.29 0.00 -0.43 0.26 0.00 -0.42 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 12.29292 60.39990 72.69282 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.04583 1.43401 1.19150 Rotational constants (GHZ): 146.81141 29.87987 24.82695 Zero-point vibrational energy 133697.2 (Joules/Mol) 31.95440 (Kcal/Mol) Vibrational temperatures: 1199.98 1257.95 1490.49 1536.15 1650.78 (Kelvin) 1996.31 2031.49 2628.45 4539.81 4582.72 4617.48 4628.50 Zero-point correction= 0.050923 (Hartree/Particle) Thermal correction to Energy= 0.053981 Thermal correction to Enthalpy= 0.054925 Thermal correction to Gibbs Free Energy= 0.030038 Sum of electronic and zero-point Energies= 0.077120 Sum of electronic and thermal Energies= 0.080178 Sum of electronic and thermal Enthalpies= 0.081122 Sum of electronic and thermal Free Energies= 0.056235 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.874 8.219 52.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.875 Vibrational 32.096 2.258 0.578 Q Log10(Q) Ln(Q) Total Bot 0.152618D-13 -13.816393 -31.813422 Total V=0 0.403940D+10 9.606317 22.119362 Vib (Bot) 0.397932D-23 -23.400191 -53.880932 Vib (V=0) 0.105322D+01 0.022519 0.051851 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.657473D+03 2.817878 6.488403 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000035319 2 1 0.000000000 -0.000007634 0.000004754 3 1 0.000000000 0.000007634 0.000004754 4 6 0.000000000 0.000000000 0.000035319 5 1 0.000000000 0.000007634 -0.000004754 6 1 0.000000000 -0.000007634 -0.000004754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035319 RMS 0.000012513 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 7) -0.000035( 13) 2 H 0.000000( 2) -0.000008( 8) 0.000005( 14) 3 H 0.000000( 3) 0.000008( 9) 0.000005( 15) 4 C 0.000000( 4) 0.000000( 10) 0.000035( 16) 5 H 0.000000( 5) 0.000008( 11) -0.000005( 17) 6 H 0.000000( 6) -0.000008( 12) -0.000005( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000035319 RMS 0.000012513 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.13256 Y1 0.00000 0.55859 Z1 0.00000 0.00000 0.98695 X2 -0.04172 0.00000 0.00000 0.02324 Y2 0.00000 -0.23745 -0.12665 0.00000 0.26721 Z2 0.00000 -0.12472 -0.11743 0.00000 0.14399 X3 -0.04172 0.00000 0.00000 0.00865 0.00000 Y3 0.00000 -0.23745 0.12665 0.00000 -0.02982 Z3 0.00000 0.12472 -0.11743 0.00000 -0.00848 X4 -0.05812 0.00000 0.00000 0.00449 0.00000 Y4 0.00000 -0.08200 0.00000 0.00000 -0.00084 Z4 0.00000 0.00000 -0.68885 0.00000 -0.00945 X5 0.00449 0.00000 0.00000 0.00995 0.00000 Y5 0.00000 -0.00084 -0.00945 0.00000 0.00027 Z5 0.00000 -0.02830 -0.03162 0.00000 0.00056 X6 0.00449 0.00000 0.00000 -0.00461 0.00000 Y6 0.00000 -0.00084 0.00945 0.00000 0.00065 Z6 0.00000 0.02830 -0.03162 0.00000 0.00002 Z2 X3 Y3 Z3 X4 Z2 0.14508 X3 0.00000 0.02324 Y3 0.00848 0.00000 0.26721 Z3 0.00714 0.00000 -0.14399 0.14508 X4 0.00000 0.00449 0.00000 0.00000 0.13256 Y4 -0.02830 0.00000 -0.00084 0.02830 0.00000 Z4 -0.03162 0.00000 0.00945 -0.03162 0.00000 X5 0.00000 -0.00461 0.00000 0.00000 -0.04172 Y5 0.00056 0.00000 0.00065 0.00002 0.00000 Z5 -0.00298 0.00000 -0.00002 -0.00019 0.00000 X6 0.00000 0.00995 0.00000 0.00000 -0.04172 Y6 -0.00002 0.00000 0.00027 -0.00056 0.00000 Z6 -0.00019 0.00000 -0.00056 -0.00298 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.55859 Z4 0.00000 0.98695 X5 0.00000 0.00000 0.02324 Y5 -0.23745 -0.12665 0.00000 0.26721 Z5 -0.12472 -0.11743 0.00000 0.14399 0.14508 X6 0.00000 0.00000 0.00865 0.00000 0.00000 Y6 -0.23745 0.12665 0.00000 -0.02982 0.00848 Z6 0.12472 -0.11743 0.00000 -0.00848 0.00714 X6 Y6 Z6 X6 0.02324 Y6 0.00000 0.26721 Z6 0.00000 -0.14399 0.14508 Eigenvalues --- 0.02916 0.03172 0.07370 0.09926 0.11918 Eigenvalues --- 0.13323 0.19462 0.34739 0.57495 0.73887 Eigenvalues --- 0.83876 1.70751 Angle between quadratic step and forces= 62.44 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.25284 -0.00004 0.00000 -0.00002 -0.00002 1.25282 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.74624 -0.00001 0.00000 -0.00007 -0.00007 1.74617 Z2 2.37449 0.00000 0.00000 0.00008 0.00008 2.37457 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.74624 0.00001 0.00000 0.00007 0.00007 -1.74617 Z3 2.37449 0.00000 0.00000 0.00008 0.00008 2.37457 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -1.25284 0.00004 0.00000 0.00002 0.00002 -1.25282 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -1.74624 0.00001 0.00000 0.00007 0.00007 -1.74617 Z5 -2.37449 0.00000 0.00000 -0.00008 -0.00008 -2.37457 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 1.74624 -0.00001 0.00000 -0.00007 -0.00007 1.74617 Z6 -2.37449 0.00000 0.00000 -0.00008 -0.00008 -2.37457 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.639887D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C2H4|PCUSER|21-Mar-2011|0||# freq ram1 geom =connectivity pop=(full)||Title Card Required||0,1|C,0.,0.,0.662975|H, 0.,0.92407268,1.25652444|H,0.,-0.92407268,1.25652444|C,0.,0.,-0.662975 |H,0.,-0.92407268,-1.25652444|H,0.,0.92407268,-1.25652444||Version=IA3 2W-G03RevE.01|State=1-AG|HF=0.0261972|RMSD=0.000e+000|RMSF=1.251e-005| ZeroPoint=0.0509226|Thermal=0.0539809|Dipole=0.,0.,0.|DipoleDeriv=-0.2 93612,-0.0000012,0.,0.,-0.0977719,0.,-0.0000004,-0.0000018,-0.1330704, 0.1467938,0.,0.,0.,0.048893,0.0683505,0.,0.0196861,0.0665509,0.1467938 ,0.,0.,0.,0.048893,-0.0683505,0.,-0.0196861,0.0665509,-0.293612,0.0000 012,0.,0.,-0.0977719,0.,-0.0000004,0.0000018,-0.1330704,0.1467938,0.,0 .,0.,0.048893,0.0683505,0.,0.0196861,0.0665509,0.1467938,0.,0.,0.,0.04 8893,-0.0683505,0.,-0.0196861,0.0665509|PG=D02H [C2"(C1.C1),SG(H4)]|NI mag=0||0.13256081,0.00000101,0.55858558,-0.00000017,0.00000003,0.98695 302,-0.04171640,-0.00000015,0.00000009,0.02323539,-0.00000003,-0.23745 470,-0.12664683,-0.00000010,0.26720505,0.,-0.12471999,-0.11742939,0.,0 .14399245,0.14508030,-0.04171640,-0.00000015,-0.00000005,0.00864826,0. 00000011,0.00000001,0.02323539,-0.00000003,-0.23745470,0.12664681,0.00 000011,-0.02982271,0.00848102,-0.00000010,0.26720505,0.,0.12471999,-0. 11742943,-0.00000001,-0.00848102,0.00714246,0.,-0.14399245,0.14508030, -0.05811820,-0.00000104,0.00000021,0.00449333,0.00000003,0.00000002,0. 00449333,0.00000003,-0.00000002,0.13256081,0.00000104,-0.08200074,0.,- 0.00000014,-0.00083847,-0.02829924,-0.00000014,-0.00083847,0.02829924, -0.00000101,0.55858558,0.00000021,0.,-0.68884641,0.00000005,-0.0094458 2,-0.03162458,-0.00000012,0.00944581,-0.03162457,-0.00000017,-0.000000 03,0.98695302,0.00449333,0.00000014,-0.00000012,0.00995461,0.00000010, 0.,-0.00461343,-0.00000010,0.,-0.04171640,0.00000015,-0.00000005,0.023 23539,-0.00000003,-0.00083847,-0.00944581,-0.00000010,0.00026607,0.000 56324,0.00000010,0.00064550,0.00001752,0.00000003,-0.23745470,-0.12664 681,0.00000010,0.26720505,-0.00000002,-0.02829924,-0.03162457,0.,0.000 56324,-0.00298089,0.,-0.00001752,-0.00018720,0.,-0.12471999,-0.1174294 3,0.,0.14399245,0.14508030,0.00449333,0.00000014,0.00000005,-0.0046134 3,-0.00000010,0.,0.00995461,0.00000010,0.,-0.04171640,0.00000015,0.000 00009,0.00864826,-0.00000011,-0.00000001,0.02323539,-0.00000003,-0.000 83847,0.00944582,0.00000010,0.00064550,-0.00001752,-0.00000010,0.00026 607,-0.00056324,0.00000003,-0.23745470,0.12664683,-0.00000011,-0.02982 271,0.00848102,0.00000010,0.26720505,0.00000002,0.02829924,-0.03162458 ,0.,0.00001752,-0.00018720,0.,-0.00056324,-0.00298089,0.,0.12471999,-0 .11742939,0.00000001,-0.00848102,0.00714246,0.,-0.14399245,0.14508030| |0.,0.,0.00003532,0.,0.00000763,-0.00000475,0.,-0.00000763,-0.00000475 ,0.,0.,-0.00003532,0.,-0.00000763,0.00000475,0.,0.00000763,0.00000475| ||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 10:22:58 2011.