Entering Link 1 = C:\G03W\l1.exe PID= 1016. 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 09-Dec-2010 ****************************************** %chk=H:\Year 3\Computational Lab\Module 3\Diels Alder\butadiene freq-DFT.chk ---------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 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. 1.54683 -0.50321 H 0. 1.17124 -1.52354 H 0. 2.62662 -0.38836 C 0. 0.73573 0.56321 H 0. 1.19369 1.55193 C 0. -0.73573 0.56321 H 0. -1.19369 1.55193 C 0. -1.54683 -0.50321 H 0. -1.17124 -1.52354 H 0. -2.62662 -0.38836 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 1.546834 -0.503211 2 1 0 0.000000 1.171242 -1.523542 3 1 0 0.000000 2.626624 -0.388362 4 6 0 0.000000 0.735734 0.563206 5 1 0 0.000000 1.193692 1.551932 6 6 0 0.000000 -0.735734 0.563206 7 1 0 0.000000 -1.193692 1.551932 8 6 0 0.000000 -1.546834 -0.503211 9 1 0 0.000000 -1.171242 -1.523542 10 1 0 0.000000 -2.626624 -0.388362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087265 0.000000 3 H 1.085881 1.845744 0.000000 4 C 1.339824 2.131709 2.116825 0.000000 5 H 2.085263 3.075555 2.412060 1.089635 0.000000 6 C 2.519397 2.826849 3.494414 1.471468 2.168009 7 H 3.425506 3.879620 4.284805 2.168009 2.387385 8 C 3.093667 2.903275 4.175037 2.519397 3.425506 9 H 2.903275 2.342483 3.963889 2.826849 3.879620 10 H 4.175037 3.963889 5.253248 3.494414 4.284805 6 7 8 9 10 6 C 0.000000 7 H 1.089635 0.000000 8 C 1.339824 2.085263 0.000000 9 H 2.131709 3.075555 1.087265 0.000000 10 H 2.116825 2.412060 1.085881 1.845744 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V 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 1.546834 -0.503211 2 1 0 0.000000 1.171242 -1.523542 3 1 0 0.000000 2.626624 -0.388362 4 6 0 0.000000 0.735734 0.563206 5 1 0 0.000000 1.193692 1.551932 6 6 0 0.000000 -0.735734 0.563206 7 1 0 0.000000 -1.193692 1.551932 8 6 0 0.000000 -1.546834 -0.503211 9 1 0 0.000000 -1.171242 -1.523542 10 1 0 0.000000 -2.626624 -0.388362 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4889607 5.6178549 4.4535612 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4505373941 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 28 8 8 28 NBsUse= 72 1.00D-06 NBFU= 28 8 8 28 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (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. Keep R1 integrals in memory in canonical form, NReq= 5280248. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.985949523 A.U. after 12 cycles Convg = 0.1678D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 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=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275221. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 107 with in-core refinement. Isotropic polarizability for W= 0.000000 41.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79825 Alpha occ. eigenvalues -- -0.72473 -0.61822 -0.52665 -0.48753 -0.43660 Alpha occ. eigenvalues -- -0.41614 -0.35981 -0.34781 -0.31708 -0.22735 Alpha virt. eigenvalues -- -0.03012 0.09642 0.10085 0.11473 0.15316 Alpha virt. eigenvalues -- 0.19203 0.20160 0.21004 0.30626 0.34060 Alpha virt. eigenvalues -- 0.43260 0.46726 0.52743 0.53218 0.58672 Alpha virt. eigenvalues -- 0.59540 0.62694 0.64102 0.67725 0.68961 Alpha virt. eigenvalues -- 0.69324 0.83372 0.86037 0.88102 0.89353 Alpha virt. eigenvalues -- 0.93026 0.95614 0.98679 1.05505 1.07750 Alpha virt. eigenvalues -- 1.18329 1.23834 1.34038 1.45807 1.48266 Alpha virt. eigenvalues -- 1.52120 1.65586 1.75247 1.77705 1.87988 Alpha virt. eigenvalues -- 1.96080 2.00783 2.10507 2.16321 2.21973 Alpha virt. eigenvalues -- 2.25189 2.27883 2.54175 2.54998 2.55380 Alpha virt. eigenvalues -- 2.62132 2.86570 3.07927 4.06619 4.14860 Alpha virt. eigenvalues -- 4.20068 4.48261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057230 0.364826 0.364732 0.653737 -0.057724 -0.038769 2 H 0.364826 0.566540 -0.043115 -0.030957 0.006018 -0.012456 3 H 0.364732 -0.043115 0.558584 -0.020404 -0.008376 0.004446 4 C 0.653737 -0.030957 -0.020404 4.752954 0.364297 0.448105 5 H -0.057724 0.006018 -0.008376 0.364297 0.612878 -0.043445 6 C -0.038769 -0.012456 0.004446 0.448105 -0.043445 4.752954 7 H 0.006464 0.000017 -0.000167 -0.043445 -0.006885 0.364297 8 C -0.021283 0.005192 0.000081 -0.038769 0.006464 0.653737 9 H 0.005192 0.003287 -0.000102 -0.012456 0.000017 -0.030957 10 H 0.000081 -0.000102 0.000001 0.004446 -0.000167 -0.020404 7 8 9 10 1 C 0.006464 -0.021283 0.005192 0.000081 2 H 0.000017 0.005192 0.003287 -0.000102 3 H -0.000167 0.000081 -0.000102 0.000001 4 C -0.043445 -0.038769 -0.012456 0.004446 5 H -0.006885 0.006464 0.000017 -0.000167 6 C 0.364297 0.653737 -0.030957 -0.020404 7 H 0.612878 -0.057724 0.006018 -0.008376 8 C -0.057724 5.057230 0.364826 0.364732 9 H 0.006018 0.364826 0.566540 -0.043115 10 H -0.008376 0.364732 -0.043115 0.558584 Mulliken atomic charges: 1 1 C -0.334486 2 H 0.140751 3 H 0.144320 4 C -0.077508 5 H 0.126924 6 C -0.077508 7 H 0.126924 8 C -0.334486 9 H 0.140751 10 H 0.144320 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049415 2 H 0.000000 3 H 0.000000 4 C 0.049415 5 H 0.000000 6 C 0.049415 7 H 0.000000 8 C -0.049415 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.114621 2 H 0.026758 3 H 0.026651 4 C 0.066498 5 H -0.005286 6 C 0.066498 7 H -0.005286 8 C -0.114621 9 H 0.026758 10 H 0.026651 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.061212 2 H 0.000000 3 H 0.000000 4 C 0.061212 5 H 0.000000 6 C 0.061212 7 H 0.000000 8 C -0.061212 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 308.6264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0850 Tot= 0.0850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9017 YY= -22.7357 ZZ= -22.4597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5360 YY= 1.6300 ZZ= 1.9060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2952 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2105 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1071 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9105 YYYY= -264.1763 ZZZZ= -95.2409 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1171 XXZZ= -23.0037 YYZZ= -64.1040 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044505373941D+02 E-N=-5.693512889509D+02 KE= 1.543943323585D+02 Symmetry A1 KE= 7.614264218352D+01 Symmetry A2 KE= 2.260768319859D+00 Symmetry B1 KE= 1.970355892137D+00 Symmetry B2 KE= 7.402056596300D+01 Exact polarizability: 15.435 0.000 62.388 0.000 0.000 45.819 Approx polarizability: 21.396 0.000 91.707 0.000 0.000 71.479 Full mass-weighted force constant matrix: Low frequencies --- -126.8697 -20.1190 -7.6580 0.0006 0.0008 0.0010 Low frequencies --- 5.1818 297.5422 517.3433 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.9501172 0.7658425 0.2503652 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 -- -126.8426 297.5422 517.3418 Red. masses -- 1.4349 2.5654 1.1883 Frc consts -- 0.0136 0.1338 0.1874 IR Inten -- 0.0000 0.0145 11.1636 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 0.07 0.04 0.00 0.00 2 1 0.49 0.00 0.00 0.00 0.49 -0.02 -0.33 0.00 0.00 3 1 -0.16 0.00 0.00 0.00 0.21 0.36 0.53 0.00 0.00 4 6 -0.12 0.00 0.00 0.00 0.00 -0.10 -0.08 0.00 0.00 5 1 -0.46 0.00 0.00 0.00 -0.12 -0.04 0.32 0.00 0.00 6 6 0.12 0.00 0.00 0.00 0.00 -0.10 -0.08 0.00 0.00 7 1 0.46 0.00 0.00 0.00 0.12 -0.04 0.32 0.00 0.00 8 6 -0.08 0.00 0.00 0.00 -0.24 0.07 0.04 0.00 0.00 9 1 -0.49 0.00 0.00 0.00 -0.49 -0.02 -0.33 0.00 0.00 10 1 0.16 0.00 0.00 0.00 -0.21 0.36 0.53 0.00 0.00 4 5 6 B2 A2 A1 Frequencies -- 567.7162 748.3707 888.3903 Red. masses -- 2.0765 1.7503 2.1196 Frc consts -- 0.3943 0.5776 0.9856 IR Inten -- 4.8987 0.0000 0.0485 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 0.00 0.14 -0.03 2 1 0.00 -0.48 0.20 0.27 0.00 0.00 0.00 -0.28 0.12 3 1 0.00 -0.03 -0.36 -0.62 0.00 0.00 0.00 0.20 -0.54 4 6 0.00 0.11 0.17 0.18 0.00 0.00 0.00 0.16 0.06 5 1 0.00 0.02 0.21 -0.07 0.00 0.00 0.00 0.12 0.08 6 6 0.00 0.11 -0.17 -0.18 0.00 0.00 0.00 -0.16 0.06 7 1 0.00 0.02 -0.21 0.07 0.00 0.00 0.00 -0.12 0.08 8 6 0.00 -0.07 -0.05 0.01 0.00 0.00 0.00 -0.14 -0.03 9 1 0.00 -0.48 -0.20 -0.27 0.00 0.00 0.00 0.28 0.12 10 1 0.00 -0.03 0.36 0.62 0.00 0.00 0.00 -0.20 -0.54 7 8 9 A2 B1 B1 Frequencies -- 927.7289 929.6306 1037.4212 Red. masses -- 1.4202 1.3621 1.0889 Frc consts -- 0.7202 0.6935 0.6905 IR Inten -- 0.0000 70.2469 25.6020 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 2 1 -0.52 0.00 0.00 -0.48 0.00 0.00 -0.35 0.00 0.00 3 1 -0.46 0.00 0.00 -0.50 0.00 0.00 0.23 0.00 0.00 4 6 -0.06 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 5 1 0.02 0.00 0.00 0.04 0.00 0.00 -0.56 0.00 0.00 6 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 7 1 -0.02 0.00 0.00 0.04 0.00 0.00 -0.56 0.00 0.00 8 6 -0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 9 1 0.52 0.00 0.00 -0.48 0.00 0.00 -0.35 0.00 0.00 10 1 0.46 0.00 0.00 -0.50 0.00 0.00 0.23 0.00 0.00 10 11 12 A2 A1 B2 Frequencies -- 1039.4019 1073.7662 1121.5391 Red. masses -- 1.1233 1.4507 1.6136 Frc consts -- 0.7150 0.9855 1.1959 IR Inten -- 0.0000 0.0104 9.9941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.07 0.00 -0.12 -0.02 2 1 0.30 0.00 0.00 0.00 -0.35 0.21 0.00 0.31 -0.17 3 1 -0.19 0.00 0.00 0.00 0.05 -0.26 0.00 -0.17 0.48 4 6 -0.07 0.00 0.00 0.00 -0.09 -0.08 0.00 0.08 0.07 5 1 0.61 0.00 0.00 0.00 -0.48 0.10 0.00 0.29 -0.03 6 6 0.07 0.00 0.00 0.00 0.09 -0.08 0.00 0.08 -0.07 7 1 -0.61 0.00 0.00 0.00 0.48 0.10 0.00 0.29 0.03 8 6 0.00 0.00 0.00 0.00 -0.02 0.07 0.00 -0.12 0.02 9 1 -0.30 0.00 0.00 0.00 0.35 0.21 0.00 0.31 0.17 10 1 0.19 0.00 0.00 0.00 -0.05 -0.26 0.00 -0.17 -0.48 13 14 15 B2 A1 B2 Frequencies -- 1330.7451 1374.1012 1461.2909 Red. masses -- 1.2790 1.2645 1.1542 Frc consts -- 1.3345 1.4067 1.4521 IR Inten -- 0.2982 0.5050 2.8923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 -0.01 -0.08 0.00 0.01 -0.03 2 1 0.00 -0.27 0.20 0.00 0.28 -0.19 0.00 -0.40 0.14 3 1 0.00 -0.01 0.08 0.00 0.00 -0.05 0.00 -0.06 0.47 4 6 0.00 -0.02 -0.06 0.00 0.02 0.07 0.00 0.05 -0.06 5 1 0.00 0.52 -0.31 0.00 -0.51 0.33 0.00 -0.28 0.09 6 6 0.00 -0.02 0.06 0.00 -0.02 0.07 0.00 0.05 0.06 7 1 0.00 0.52 0.31 0.00 0.51 0.33 0.00 -0.28 -0.09 8 6 0.00 0.00 -0.09 0.00 0.01 -0.08 0.00 0.01 0.03 9 1 0.00 -0.27 -0.20 0.00 -0.28 -0.19 0.00 -0.40 -0.14 10 1 0.00 -0.01 -0.08 0.00 0.00 -0.05 0.00 -0.06 -0.47 16 17 18 A1 A1 B2 Frequencies -- 1489.2276 1690.9611 1724.6448 Red. masses -- 1.3005 4.2770 3.6441 Frc consts -- 1.6993 7.2054 6.3862 IR Inten -- 6.7514 1.7498 0.8225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.17 -0.19 0.00 -0.14 0.18 2 1 0.00 -0.39 0.12 0.00 -0.45 0.02 0.00 0.33 0.03 3 1 0.00 -0.07 0.52 0.00 0.13 0.32 0.00 -0.12 -0.30 4 6 0.00 0.11 -0.03 0.00 -0.24 0.16 0.00 0.16 -0.20 5 1 0.00 -0.18 0.10 0.00 0.17 -0.01 0.00 -0.41 0.03 6 6 0.00 -0.11 -0.03 0.00 0.24 0.16 0.00 0.16 0.20 7 1 0.00 0.18 0.10 0.00 -0.17 -0.01 0.00 -0.41 -0.03 8 6 0.00 0.00 -0.03 0.00 -0.17 -0.19 0.00 -0.14 -0.18 9 1 0.00 0.39 0.12 0.00 0.45 0.02 0.00 0.33 -0.03 10 1 0.00 0.07 0.52 0.00 -0.13 0.32 0.00 -0.12 0.30 19 20 21 B2 A1 B2 Frequencies -- 3148.8492 3162.9569 3166.7424 Red. masses -- 1.0840 1.0711 1.0637 Frc consts -- 6.3326 6.3133 6.2851 IR Inten -- 12.4141 39.6717 4.3575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 0.02 -0.04 2 1 0.00 -0.02 -0.04 0.00 0.11 0.28 0.00 0.20 0.51 3 1 0.00 0.13 0.02 0.00 -0.34 -0.04 0.00 -0.42 -0.06 4 6 0.00 0.02 0.05 0.00 -0.02 -0.04 0.00 0.00 0.01 5 1 0.00 -0.29 -0.63 0.00 0.23 0.49 0.00 -0.04 -0.10 6 6 0.00 0.02 -0.05 0.00 0.02 -0.04 0.00 0.00 -0.01 7 1 0.00 -0.29 0.63 0.00 -0.23 0.49 0.00 -0.04 0.10 8 6 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.02 0.04 9 1 0.00 -0.02 0.04 0.00 -0.11 0.28 0.00 0.20 -0.51 10 1 0.00 0.13 -0.02 0.00 0.34 -0.04 0.00 -0.42 0.06 22 23 24 A1 B2 A1 Frequencies -- 3173.5076 3245.0037 3248.1709 Red. masses -- 1.0782 1.1157 1.1160 Frc consts -- 6.3975 6.9216 6.9374 IR Inten -- 0.5745 19.2449 11.8489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.00 0.06 0.04 0.00 -0.06 -0.04 2 1 0.00 -0.16 -0.42 0.00 -0.15 -0.41 0.00 0.15 0.42 3 1 0.00 0.31 0.04 0.00 -0.55 -0.06 0.00 0.53 0.05 4 6 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.00 0.18 0.39 0.00 -0.03 -0.07 0.00 0.04 0.08 6 6 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 -0.18 0.39 0.00 -0.03 0.07 0.00 -0.04 0.08 8 6 0.00 0.02 0.04 0.00 0.06 -0.04 0.00 0.06 -0.04 9 1 0.00 0.16 -0.42 0.00 -0.15 0.41 0.00 -0.15 0.42 10 1 0.00 -0.31 0.04 0.00 -0.55 0.06 0.00 -0.53 0.05 ------------------- - 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 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 83.98457 321.25095 405.23552 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) 1.03131 0.26961 0.21374 Rotational constants (GHZ): 21.48896 5.61785 4.45356 1 imaginary frequencies ignored. Zero-point vibrational energy 223492.6 (Joules/Mol) 53.41602 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 428.10 744.34 816.82 1076.74 1278.19 (Kelvin) 1334.79 1337.53 1492.62 1495.47 1544.91 1613.64 1914.64 1977.02 2102.47 2142.66 2432.91 2481.38 4530.49 4550.78 4556.23 4565.96 4668.83 4673.39 Zero-point correction= 0.085124 (Hartree/Particle) Thermal correction to Energy= 0.089165 Thermal correction to Enthalpy= 0.090109 Thermal correction to Gibbs Free Energy= 0.059708 Sum of electronic and zero-point Energies= -155.900826 Sum of electronic and thermal Energies= -155.896785 Sum of electronic and thermal Enthalpies= -155.895840 Sum of electronic and thermal Free Energies= -155.926241 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.952 13.856 63.984 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.529 Vibrational 54.174 7.895 3.571 Vibration 1 0.691 1.678 1.431 Vibration 2 0.872 1.212 0.616 Vibration 3 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.343689D-27 -27.463835 -63.237816 Total V=0 0.490157D+12 11.690335 26.917992 Vib (Bot) 0.117588D-38 -38.929639 -89.638806 Vib (Bot) 1 0.640040D+00 -0.193793 -0.446224 Vib (Bot) 2 0.312766D+00 -0.504780 -1.162300 Vib (Bot) 3 0.271707D+00 -0.565899 -1.303031 Vib (V=0) 0.167699D+01 0.224531 0.517003 Vib (V=0) 1 0.131219D+01 0.117997 0.271697 Vib (V=0) 2 0.108976D+01 0.037333 0.085962 Vib (V=0) 3 0.106906D+01 0.029000 0.066776 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.187151D+05 4.272192 9.837086 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000126624 -0.000130061 2 1 0.000000000 -0.000036966 0.000033596 3 1 0.000000000 -0.000020243 0.000053648 4 6 0.000000000 -0.000089484 0.000041975 5 1 0.000000000 0.000023216 0.000000842 6 6 0.000000000 0.000089484 0.000041975 7 1 0.000000000 -0.000023216 0.000000842 8 6 0.000000000 -0.000126624 -0.000130061 9 1 0.000000000 0.000036966 0.000033596 10 1 0.000000000 0.000020243 0.000053648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130061 RMS 0.000057179 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000127( 11) -0.000130( 21) 2 H 0.000000( 2) -0.000037( 12) 0.000034( 22) 3 H 0.000000( 3) -0.000020( 13) 0.000054( 23) 4 C 0.000000( 4) -0.000089( 14) 0.000042( 24) 5 H 0.000000( 5) 0.000023( 15) 0.000001( 25) 6 C 0.000000( 6) 0.000089( 16) 0.000042( 26) 7 H 0.000000( 7) -0.000023( 17) 0.000001( 27) 8 C 0.000000( 8) -0.000127( 18) -0.000130( 28) 9 H 0.000000( 9) 0.000037( 19) 0.000034( 29) 10 H 0.000000( 10) 0.000020( 20) 0.000054( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000130061 RMS 0.000057179 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. Eigenvalues --- -0.00089 0.00812 0.01483 0.02667 0.03393 Eigenvalues --- 0.05515 0.06209 0.07081 0.07532 0.08369 Eigenvalues --- 0.11379 0.13425 0.14927 0.17055 0.23068 Eigenvalues --- 0.24657 0.39854 0.50806 0.69898 0.82896 Eigenvalues --- 0.90978 0.98272 1.39305 1.46637 Eigenvalue 1 out of range, new value = 0.000892 Eigenvector: 1 X1 0.10832 Y1 0.00000 Z1 0.00000 X2 0.51696 Y2 0.00000 Z2 0.00000 X3 -0.11143 Y3 0.00000 Z3 0.00000 X4 -0.10722 Y4 0.00000 Z4 0.00000 X5 -0.44397 Y5 0.00000 Z5 0.00000 X6 0.10722 Y6 0.00000 Z6 0.00000 X7 0.44397 Y7 0.00000 Z7 0.00000 X8 -0.10832 Y8 0.00000 Z8 0.00000 X9 -0.51696 Y9 0.00000 Z9 0.00000 X10 0.11143 Y10 0.00000 Z10 0.00000 Angle between quadratic step and forces= 72.07 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000114 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 2.92309 0.00013 0.00000 0.00055 0.00055 2.92364 Z1 -0.95093 -0.00013 0.00000 -0.00008 -0.00019 -0.95112 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.21333 -0.00004 0.00000 0.00060 0.00060 2.21393 Z2 -2.87908 0.00003 0.00000 -0.00002 -0.00014 -2.87921 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 4.96360 -0.00002 0.00000 0.00034 0.00034 4.96394 Z3 -0.73390 0.00005 0.00000 0.00131 0.00119 -0.73270 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.39034 -0.00009 0.00000 -0.00005 -0.00005 1.39028 Z4 1.06431 0.00004 0.00000 -0.00032 -0.00043 1.06387 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.25575 0.00002 0.00000 0.00005 0.00005 2.25580 Z5 2.93273 0.00000 0.00000 -0.00032 -0.00044 2.93229 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -1.39034 0.00009 0.00000 0.00005 0.00005 -1.39028 Z6 1.06431 0.00004 0.00000 -0.00032 -0.00043 1.06387 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.25575 -0.00002 0.00000 -0.00005 -0.00005 -2.25580 Z7 2.93273 0.00000 0.00000 -0.00032 -0.00044 2.93229 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.92309 -0.00013 0.00000 -0.00055 -0.00055 -2.92364 Z8 -0.95093 -0.00013 0.00000 -0.00008 -0.00019 -0.95112 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.21333 0.00004 0.00000 -0.00060 -0.00060 -2.21393 Z9 -2.87908 0.00003 0.00000 -0.00002 -0.00014 -2.87921 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -4.96360 0.00002 0.00000 -0.00034 -0.00034 -4.96394 Z10 -0.73390 0.00005 0.00000 0.00131 0.00119 -0.73270 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-1.123848D-07 Optimization completed. -- Stationary point found. 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014530,0.00130793,0.,0.03786074,-0.06214486,0.,0.02711587,-0.00002285, 0.,-0.03406272,0.05859913||0.,-0.00012662,0.00013006,0.,0.00003697,-0. 00003360,0.,0.00002024,-0.00005365,0.,0.00008948,-0.00004198,0.,-0.000 02322,-0.00000084,0.,-0.00008948,-0.00004198,0.,0.00002322,-0.00000084 ,0.,0.00012662,0.00013006,0.,-0.00003697,-0.00003360,0.,-0.00002024,-0 .00005365|||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 22:12:45 2010.