Entering Gaussian System, Link 0=g94 Input=run3freq.com Output=run3freq.log Initial command: /u/dc/bauschli/g94/l1.exe /u/dd/rmerkle/g94jobs/c4h2sih3/g94-6412.inp -scrdir=/u/dd/rmerkle/g94jobs/c4h2sih3/ Entering Link 1 = /u/dc/bauschli/g94/l1.exe PID= 6413. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision D.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevD.1 1-Feb-1996 21-Apr-1997 *************************************** %chk=run3freq %Mem=500MB ---------------------- # HF/6-31G* B3LYP FREQ ---------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-5/2; 8/6=4,11=11,23=2/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 99//99; -------------- C4H2 with SiH3 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 R2 C 2 R3 1 A3 C 3 R4 2 A4 1 D4 0 Si 4 R5 3 A5 2 D5 0 H 1 R6 2 A6 3 D6 0 H 5 R7 4 A7 3 D7 0 H 5 R8 4 A8 7 D8 0 H 5 R9 4 A9 7 D9 0 H 4 R10 3 A10 5 D10 0 Variables: R2 1.23912 R3 1.32055 R4 1.31256 R5 1.88419 R6 1.06675 R7 1.48931 R8 1.48931 R9 1.48418 R10 1.09655 A3 176.73231 A4 174.21051 A5 123.07923 A6 168.25681 A7 110.30593 A8 110.30541 A9 109.49589 A10 119.33255 D4 -179.85728 D5 0.00184 D6 179.91446 D7 -120.54954 D8 -118.86544 D9 120.56719 D10 179.99921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.2391 calculate D2E/DX2 analytically ! ! R3 1.3206 calculate D2E/DX2 analytically ! ! R4 1.3126 calculate D2E/DX2 analytically ! ! R5 1.8842 calculate D2E/DX2 analytically ! ! R6 1.0668 calculate D2E/DX2 analytically ! ! R7 1.4893 calculate D2E/DX2 analytically ! ! R8 1.4893 calculate D2E/DX2 analytically ! ! R9 1.4842 calculate D2E/DX2 analytically ! ! R10 1.0966 calculate D2E/DX2 analytically ! ! A3 176.7323 calculate D2E/DX2 analytically ! ! A4 174.2105 calculate D2E/DX2 analytically ! ! A5 123.0792 calculate D2E/DX2 analytically ! ! A6 168.2568 calculate D2E/DX2 analytically ! ! A7 110.3059 calculate D2E/DX2 analytically ! ! A8 110.3054 calculate D2E/DX2 analytically ! ! A9 109.4959 calculate D2E/DX2 analytically ! ! A10 119.3326 calculate D2E/DX2 analytically ! ! D4 -179.8573 calculate D2E/DX2 analytically ! ! D5 0.0018 calculate D2E/DX2 analytically ! ! D6 179.9145 calculate D2E/DX2 analytically ! ! D7 -120.5495 calculate D2E/DX2 analytically ! ! D8 -118.8654 calculate D2E/DX2 analytically ! ! D9 120.5672 calculate D2E/DX2 analytically ! ! D10 179.9992 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.239118( 1) 3 3 C 2 1.320555( 2) 1 176.732( 10) 4 4 C 3 1.312558( 3) 2 174.211( 11) 1 -179.857( 18) 0 5 5 Si 4 1.884193( 4) 3 123.079( 12) 2 0.002( 19) 0 6 6 H 1 1.066753( 5) 2 168.257( 13) 3 179.914( 20) 0 7 7 H 5 1.489312( 6) 4 110.306( 14) 3 -120.550( 21) 0 8 8 H 5 1.489312( 7) 4 110.305( 15) 7 -118.865( 22) 0 9 9 H 5 1.484180( 8) 4 109.496( 16) 7 120.567( 23) 0 10 10 H 4 1.096552( 9) 3 119.333( 17) 5 179.999( 24) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.239118 3 6 0.075273 0.000000 2.557526 4 6 0.017522 -0.000330 3.868813 5 14 -1.604989 -0.004551 4.826740 6 1 -0.217111 -0.000324 -1.044425 7 1 -1.692141 1.197982 5.701021 8 1 -1.685692 -1.207318 5.701320 9 1 -2.742820 -0.007715 3.873786 10 1 0.948922 0.001922 4.447531 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.239118 0.000000 3 C 2.558633 1.320555 0.000000 4 C 3.868852 2.629753 1.312558 0.000000 5 Si 5.086593 3.930272 2.823585 1.884193 0.000000 6 H 1.066753 2.293841 3.613799 4.918837 6.032976 7 H 6.066312 4.920069 3.800063 2.777748 1.489312 8 H 6.066648 4.920408 3.800270 2.777740 1.489312 9 H 4.746508 3.803235 3.110345 2.760356 1.484180 10 H 4.547635 3.345799 2.082159 1.096552 2.581918 6 7 8 9 10 6 H 0.000000 7 H 7.008045 0.000000 8 H 7.008469 2.405308 0.000000 9 H 5.528839 2.428254 2.428260 0.000000 10 H 5.614376 3.158641 3.158391 3.736072 0.000000 Interatomic angles: C1-C2-C3=176.7323 C2-C3-C4=174.2105 C3-C4-Si5=123.0792 C2-C1-H6=168.2568 C4-Si5-H7=110.3059 C4-Si5-H8=110.3054 H7-Si5-H8=107.7093 C4-Si5-H9=109.4959 H7-Si5-H9=109.4984 H8-Si5-H9=109.4988 C3-C4-H10=119.3326 Si5-C4-H10=117.5882 Stoichiometry C4H5Si(2) Framework group C1[X(C4H5Si)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -3.116068 -0.389787 -0.000068 2 6 -1.943022 0.009432 0.000069 3 6 -0.719165 0.505455 0.000023 4 6 0.540809 0.873253 -0.000015 5 14 1.970400 -0.354124 -0.000003 6 1 -4.034854 -0.931815 0.000045 7 1 2.825031 -0.152099 1.202845 8 1 2.825458 -0.151604 -1.202464 9 1 1.434847 -1.738310 -0.000377 10 1 0.788590 1.941443 -0.000068 ---------------------------------------------------------- Rotational constants (GHZ): 17.9178838 1.5887413 1.4843362 Isotopes: C-12,C-12,C-12,C-12,Si-28,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions 184 primitive gaussians 22 alpha electrons 21 beta electrons nuclear repulsion energy 165.7436070614 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.221D-04 Projected CNDO Guess. of initial guess= 0.7757 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 16504854. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -444.771473746 A.U. after 23 cycles Convg = 0.4664D-08 -V/T = 2.0058 S**2 = 0.7810 Annihilation of the first spin contaminant: S**2 before annihilation 0.7810, after 0.7507 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 22 NBE= 21 NFC= 0 NFV= 0 NROrb= 89 NOA= 22 NOB= 21 NVA= 67 NVB= 68 **** Warning!!: The largest alpha MO coeffient is 0.18801055D+02 **** Warning!!: The largest beta MO coeffient is 0.21965020D+02 G2DrvN: can do 10 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 16475647. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 19 vectors were produced by pass 6. 5 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.39D-15 Conv= 1.00D-12. Inverted reduced A of dimension 205 with in-core refinement. Full mass-weighted force constant matrix: Low frequencies --- -4.2035 -2.3311 -0.0021 0.0001 0.0014 16.7747 Low frequencies --- 60.6259 93.9602 240.8462 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- 60.6259 93.5533 240.8462 Red. masses -- 5.2217 1.1174 1.4403 Frc consts -- 0.0113 0.0058 0.0492 IR Inten -- 0.2499 0.0414 80.3941 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.25 0.00 0.00 0.00 0.06 -0.05 0.15 0.00 2 6 -0.14 0.00 0.00 0.00 0.00 0.00 0.06 -0.08 0.00 3 6 -0.01 -0.34 0.00 0.00 0.00 -0.04 0.02 -0.05 0.00 4 6 -0.06 -0.18 0.00 0.00 0.00 -0.07 0.00 0.02 0.00 5 14 0.18 0.09 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 6 1 -0.29 0.35 0.00 0.00 0.00 0.11 0.52 -0.83 0.00 7 1 0.13 0.27 0.00 -0.35 -0.35 0.32 -0.02 -0.03 0.00 8 1 0.13 0.27 0.00 0.35 0.35 0.32 -0.02 -0.03 0.00 9 1 0.46 -0.02 0.00 0.00 0.00 -0.52 -0.09 0.03 0.00 10 1 -0.22 -0.14 0.00 0.00 0.00 -0.10 -0.05 0.03 0.00 4 5 6 ?A ?A ?A Frequencies -- 252.9301 296.0305 398.1783 Red. masses -- 3.5008 3.1367 5.2575 Frc consts -- 0.1320 0.1620 0.4911 IR Inten -- 2.6305 25.3084 0.0304 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.22 -0.07 -0.05 0.00 0.07 -0.19 0.00 2 6 0.00 0.00 0.26 -0.11 0.10 0.00 -0.17 0.49 0.00 3 6 0.00 0.00 0.27 -0.17 0.27 0.00 0.11 -0.26 0.00 4 6 0.00 0.00 -0.19 -0.04 -0.15 0.00 0.02 0.03 0.00 5 14 0.00 0.00 -0.01 0.13 -0.05 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.52 0.25 -0.60 0.00 0.34 -0.65 0.00 7 1 -0.11 0.01 0.06 0.07 0.18 0.00 0.01 -0.11 0.00 8 1 0.11 -0.01 0.06 0.07 0.18 0.00 0.01 -0.11 0.00 9 1 0.00 0.00 -0.02 0.47 -0.18 0.00 -0.17 0.06 0.00 10 1 0.00 0.00 -0.69 0.19 -0.19 0.00 -0.12 0.06 0.00 7 8 9 ?A ?A ?A Frequencies -- 505.5098 572.1159 605.7569 Red. masses -- 1.0894 1.8780 7.6636 Frc consts -- 0.1640 0.3622 1.6568 IR Inten -- 5.3059 16.8800 2.4451 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.09 0.02 0.00 0.00 0.00 -0.17 2 6 0.00 0.00 -0.02 0.07 0.04 0.00 0.00 0.00 0.54 3 6 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 -0.52 4 6 0.00 0.00 0.06 0.04 -0.15 0.00 0.00 0.00 0.09 5 14 0.00 0.00 0.03 -0.12 0.03 0.00 0.00 0.00 0.03 6 1 0.00 0.00 0.30 0.08 0.04 0.00 0.00 0.00 -0.19 7 1 0.34 -0.31 -0.16 -0.20 0.47 -0.02 0.21 -0.15 -0.10 8 1 -0.34 0.31 -0.16 -0.20 0.47 0.02 -0.21 0.15 -0.10 9 1 0.00 0.00 -0.17 0.54 -0.22 0.00 0.00 0.00 -0.12 10 1 0.00 0.00 -0.63 0.21 -0.19 0.00 0.00 0.00 0.44 10 11 12 ?A ?A ?A Frequencies -- 614.6932 738.1084 751.3703 Red. masses -- 1.2240 2.2643 1.5659 Frc consts -- 0.2725 0.7268 0.5209 IR Inten -- 23.4586 18.3629 90.6683 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.02 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 -0.03 0.02 -0.05 0.00 0.00 0.00 -0.06 4 6 0.00 0.00 0.00 -0.07 0.28 0.00 0.00 0.00 0.20 5 14 0.00 0.00 0.02 0.02 -0.11 0.00 0.00 0.00 -0.06 6 1 0.00 0.00 -0.93 -0.02 0.00 0.00 0.00 0.00 -0.12 7 1 0.15 -0.12 -0.07 -0.04 0.29 -0.02 -0.36 0.25 0.16 8 1 -0.15 0.12 -0.07 -0.04 0.29 0.02 0.36 -0.25 0.16 9 1 0.00 0.00 -0.07 0.71 -0.37 0.00 0.00 0.00 0.19 10 1 0.00 0.00 -0.14 -0.10 0.28 0.00 0.00 0.00 -0.68 13 14 15 ?A ?A ?A Frequencies -- 935.5740 944.4148 946.5338 Red. masses -- 1.1078 1.0375 2.6837 Frc consts -- 0.5713 0.5452 1.4166 IR Inten -- 334.1675 49.4507 51.6243 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.21 0.07 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.12 0.06 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.11 -0.02 0.00 4 6 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.25 -0.06 0.00 5 14 -0.03 0.05 0.00 0.00 0.00 0.03 0.05 -0.02 0.00 6 1 0.02 0.01 0.00 0.00 0.00 0.00 0.20 0.13 0.00 7 1 0.18 -0.51 -0.05 0.06 0.44 -0.10 -0.32 -0.09 0.26 8 1 0.18 -0.51 0.05 -0.06 -0.44 -0.10 -0.32 -0.08 -0.26 9 1 0.59 -0.21 0.00 0.00 0.00 -0.77 -0.05 0.01 0.00 10 1 -0.02 -0.01 0.00 0.00 0.00 -0.05 -0.67 0.03 0.00 16 17 18 ?A ?A ?A Frequencies -- 966.6285 1210.5513 1798.6343 Red. masses -- 1.1459 1.3373 8.5263 Frc consts -- 0.6308 1.1546 16.2516 IR Inten -- 81.3529 13.4192 45.9999 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.05 -0.02 0.00 -0.33 -0.12 0.00 2 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.24 0.08 0.00 3 6 0.03 0.01 0.00 0.04 0.06 0.00 0.54 0.18 0.00 4 6 0.07 0.02 0.00 0.14 -0.05 0.00 -0.41 -0.10 0.00 5 14 0.02 0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 6 1 -0.05 -0.03 0.00 -0.05 -0.03 0.00 -0.47 -0.20 0.00 7 1 -0.52 -0.18 0.41 -0.02 0.04 -0.01 0.02 -0.04 -0.03 8 1 -0.52 -0.18 -0.41 -0.02 0.04 0.01 0.02 -0.04 0.03 9 1 0.14 -0.04 0.00 0.10 -0.04 0.00 -0.02 0.01 0.00 10 1 0.17 0.00 0.00 -0.95 0.21 0.00 -0.10 -0.21 0.00 19 20 21 ?A ?A ?A Frequencies -- 2025.6851 2238.0650 2240.4924 Red. masses -- 8.5197 1.0248 1.0514 Frc consts -- 20.5978 3.0242 3.1095 IR Inten -- 19.3936 160.7937 160.6446 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.58 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.38 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.15 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.04 6 1 -0.53 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.02 0.39 0.10 0.57 -0.41 -0.10 -0.57 8 1 0.00 0.01 -0.02 0.39 0.10 -0.57 0.41 0.10 -0.57 9 1 0.00 0.00 0.00 -0.08 -0.18 0.00 0.00 0.00 0.01 10 1 0.09 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 ?A ?A ?A Frequencies -- 2272.4706 3058.5829 3476.5057 Red. masses -- 1.0462 1.0850 1.1288 Frc consts -- 3.1832 5.9800 8.0379 IR Inten -- 104.6777 7.9146 81.8266 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 5 14 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.86 0.50 0.00 7 1 -0.07 -0.01 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.07 -0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.36 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.23 0.97 0.00 0.00 0.01 0.00 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 14 and mass 27.97693 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: 81.01605 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 100.722901135.956601215.85741 X 0.99998 0.00641 0.00000 Y -0.00641 0.99998 -0.00001 Z 0.00000 0.00001 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 0.85992 0.07625 0.07124 ROTATIONAL CONSTANTS (GHZ) 17.91788 1.58874 1.48434 Zero-point vibrational energy 162954.5 (Joules/Mol) 38.94705 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 10 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 87.23 134.60 346.52 363.91 425.92 (KELVIN) 572.89 727.31 823.14 871.54 884.40 1061.97 1081.05 1346.07 1358.79 1361.84 1390.75 1741.70 2587.82 2914.49 3220.06 3223.55 3269.56 4400.59 5001.89 Zero-point correction= 0.062066 (Hartree/Particle) Thermal correction to Energy= 0.069272 Thermal correction to Enthalpy= 0.070216 Thermal correction to Gibbs Free Energy= 0.030367 Sum of electronic and zero-point Energies= -444.709408 Sum of electronic and thermal Energies= -444.702202 Sum of electronic and thermal Enthalpies= -444.701258 Sum of electronic and thermal Free Energies= -444.741107 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 43.469 24.420 83.870 ELECTRONIC 0.000 0.000 1.377 TRANSLATIONAL 0.889 2.981 39.091 ROTATIONAL 0.889 2.981 26.434 VIBRATIONAL 41.691 18.458 16.967 VIBRATION 1 0.597 1.973 4.437 VIBRATION 2 0.603 1.954 3.584 VIBRATION 3 0.658 1.778 1.797 VIBRATION 4 0.664 1.758 1.710 VIBRATION 5 0.690 1.681 1.439 VIBRATION 6 0.764 1.474 0.969 VIBRATION 7 0.861 1.238 0.645 VIBRATION 8 0.928 1.092 0.500 VIBRATION 9 0.964 1.020 0.440 VIBRATION 10 0.974 1.001 0.425 Q LOG10(Q) LN(Q) TOTAL BOT 0.107704D-13 -13.967767 -36.068474 TOTAL V=0 0.380588D+15 14.580455 29.666236 VIB (BOT) 0.140718D-26 -26.851650 -61.828209 VIB (BOT) 1 0.340595D+01 0.532238 1.225524 VIB (BOT) 2 0.219636D+01 0.341703 0.786800 VIB (BOT) 3 0.813823D+00 -0.089470 -0.206013 VIB (BOT) 4 0.770570D+00 -0.113188 -0.260624 VIB (BOT) 5 0.643854D+00 -0.191212 -0.440283 VIB (BOT) 6 0.448228D+00 -0.348501 -0.802453 VIB (BOT) 7 0.323532D+00 -0.490082 -1.128456 VIB (BOT) 8 0.268450D+00 -0.571136 -1.315089 VIB (BOT) 9 0.245042D+00 -0.610759 -1.406325 VIB (BOT) 10 0.239242D+00 -0.621163 -1.430281 VIB (V=0) 0.497247D+02 1.696572 3.906502 VIB (V=0) 1 0.394245D+01 0.595767 1.371803 VIB (V=0) 2 0.275255D+01 0.439735 1.012528 VIB (V=0) 3 0.145515D+01 0.162907 0.375108 VIB (V=0) 4 0.141857D+01 0.151852 0.349652 VIB (V=0) 5 0.131520D+01 0.118991 0.273988 VIB (V=0) 6 0.117150D+01 0.068741 0.158283 VIB (V=0) 7 0.109554D+01 0.039630 0.091251 VIB (V=0) 8 0.106751D+01 0.028371 0.065327 VIB (V=0) 9 0.105682D+01 0.024000 0.055262 VIB (V=0) 10 0.105429D+01 0.022960 0.052867 ELECTRONIC 0.200000D+01 0.301030 0.693147 TRANSLATIONAL 0.286627D+08 7.457317 17.171107 ROTATIONAL 0.133517D+06 5.125536 11.801982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004951 0.000010844 0.000007873 2 6 -0.000008641 -0.000012171 -0.000003857 3 6 0.000004376 0.000004451 0.000013314 4 6 -0.000008851 -0.000001028 -0.000000989 5 14 0.000008535 0.000000666 -0.000003877 6 1 0.000001312 -0.000003258 -0.000006017 7 1 -0.000002821 -0.000000586 -0.000000149 8 1 -0.000002346 0.000000394 -0.000000836 9 1 -0.000000603 0.000000454 -0.000000608 10 1 0.000004088 0.000000234 -0.000004854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013314 RMS 0.000005571 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000002( 1) 3 C 2 0.000002( 2) 1 0.000008( 10) 4 C 3 -0.000011( 3) 2 -0.000014( 11) 1 -0.000002( 18) 0 5 Si 4 -0.000005( 4) 3 -0.000021( 12) 2 -0.000002( 19) 0 6 H 1 0.000006( 5) 2 0.000005( 13) 3 -0.000001( 20) 0 7 H 5 0.000000( 6) 4 0.000007( 14) 3 -0.000002( 21) 0 8 H 5 -0.000001( 7) 4 0.000005( 15) 7 -0.000004( 22) 0 9 H 5 0.000001( 8) 4 0.000000( 16) 7 -0.000001( 23) 0 10 H 4 0.000001( 9) 3 -0.000013( 17) 5 0.000000( 24) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000020679 RMS 0.000007058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00024 0.00083 0.00450 0.00640 0.00818 Eigenvalues --- 0.01232 0.03401 0.05488 0.08756 0.10302 Eigenvalues --- 0.12017 0.14242 0.16720 0.18261 0.18747 Eigenvalues --- 0.19164 0.23803 0.25468 0.26775 0.33258 Eigenvalues --- 0.41721 0.52024 0.66259 0.91144 Angle between quadratic step and forces= 67.33 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.34159 0.00000 0.00000 -0.00006 -0.00006 2.34153 R3 2.49549 0.00000 0.00000 0.00007 0.00007 2.49556 R4 2.48038 -0.00001 0.00000 0.00001 0.00001 2.48038 R5 3.56061 -0.00001 0.00000 -0.00002 -0.00002 3.56059 R6 2.01587 0.00001 0.00000 -0.00001 -0.00001 2.01586 R7 2.81439 0.00000 0.00000 0.00000 0.00000 2.81439 R8 2.81439 0.00000 0.00000 0.00000 0.00000 2.81439 R9 2.80469 0.00000 0.00000 0.00000 0.00000 2.80470 R10 2.07218 0.00000 0.00000 -0.00001 -0.00001 2.07217 A3 3.08456 0.00001 0.00000 0.00002 0.00002 3.08458 A4 3.04055 -0.00001 0.00000 -0.00100 -0.00100 3.03955 A5 2.14814 -0.00002 0.00000 -0.00017 -0.00017 2.14797 A6 2.93664 0.00001 0.00000 0.00111 0.00111 2.93775 A7 1.92520 0.00001 0.00000 0.00008 0.00008 1.92528 A8 1.92519 0.00001 0.00000 0.00006 0.00006 1.92526 A9 1.91106 0.00000 0.00000 -0.00007 -0.00007 1.91099 A10 2.08275 -0.00001 0.00000 -0.00001 -0.00001 2.08274 D4 -3.13910 0.00000 0.00000 -0.00129 -0.00129 -3.14040 D5 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D6 3.14010 0.00000 0.00000 0.00041 0.00041 3.14051 D7 -2.10399 0.00000 0.00000 -0.00006 -0.00006 -2.10404 D8 -2.07459 0.00000 0.00000 -0.00008 -0.00008 -2.07467 D9 2.10429 0.00000 0.00000 -0.00004 -0.00004 2.10426 D10 3.14158 0.00000 0.00000 0.00002 0.00002 3.14160 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.356243D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.2391 -DE/DX = 0. ! ! R3 1.3206 -DE/DX = 0. ! ! R4 1.3126 -DE/DX = 0. ! ! R5 1.8842 -DE/DX = 0. ! ! R6 1.0668 -DE/DX = 0. ! ! R7 1.4893 -DE/DX = 0. ! ! R8 1.4893 -DE/DX = 0. ! ! R9 1.4842 -DE/DX = 0. ! ! R10 1.0966 -DE/DX = 0. ! ! A3 176.7323 -DE/DX = 0. ! ! A4 174.2105 -DE/DX = 0. ! ! A5 123.0792 -DE/DX = 0. ! ! A6 168.2568 -DE/DX = 0. ! ! A7 110.3059 -DE/DX = 0. ! ! A8 110.3054 -DE/DX = 0. ! ! A9 109.4959 -DE/DX = 0. ! ! A10 119.3326 -DE/DX = 0. ! ! D4 -179.8573 -DE/DX = 0. ! ! D5 0.0018 -DE/DX = 0. ! ! D6 179.9145 -DE/DX = 0. ! ! D7 -120.5495 -DE/DX = 0. ! ! D8 -118.8654 -DE/DX = 0. ! ! D9 120.5672 -DE/DX = 0. ! ! D10 179.9992 -DE/DX = 0. ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.13369 -10.22933 -10.21599 -10.21091 -10.20431 Alpha occ. eigenvalues -- -5.28569 -3.64438 -3.64373 -3.64365 -0.81096 Alpha occ. eigenvalues -- -0.75013 -0.65137 -0.54732 -0.52580 -0.48016 Alpha occ. eigenvalues -- -0.39475 -0.36569 -0.34868 -0.34302 -0.32664 Alpha occ. eigenvalues -- -0.25458 -0.19339 Alpha virt. eigenvalues -- -0.05524 0.03403 0.06488 0.07391 0.08170 Alpha virt. eigenvalues -- 0.11780 0.12989 0.15155 0.16908 0.20385 Alpha virt. eigenvalues -- 0.23391 0.24130 0.28432 0.32773 0.39036 Alpha virt. eigenvalues -- 0.41289 0.45626 0.50654 0.51309 0.54741 Alpha virt. eigenvalues -- 0.55368 0.59983 0.64505 0.67073 0.67264 Alpha virt. eigenvalues -- 0.70754 0.71893 0.78218 0.80440 0.81915 Alpha virt. eigenvalues -- 0.86043 0.89356 0.91771 0.97989 1.01305 Alpha virt. eigenvalues -- 1.06785 1.11261 1.14364 1.16697 1.18800 Alpha virt. eigenvalues -- 1.31968 1.40313 1.46315 1.48881 1.54731 Alpha virt. eigenvalues -- 1.60017 1.65044 1.67711 1.74337 1.82355 Alpha virt. eigenvalues -- 1.87592 1.94473 1.99224 2.16806 2.20985 Alpha virt. eigenvalues -- 2.24515 2.34904 2.48150 2.88879 2.94765 Alpha virt. eigenvalues -- 2.95528 3.05140 3.49866 4.07186 4.18121 Alpha virt. eigenvalues -- 4.32777 5.06929 Beta occ. eigenvalues -- -66.13331 -10.21945 -10.21489 -10.20693 -10.20623 Beta occ. eigenvalues -- -5.28519 -3.64350 -3.64334 -3.64331 -0.79762 Beta occ. eigenvalues -- -0.74076 -0.63706 -0.54291 -0.51931 -0.47215 Beta occ. eigenvalues -- -0.37870 -0.36392 -0.34783 -0.33975 -0.30259 Beta occ. eigenvalues -- -0.25067 Beta virt. eigenvalues -- -0.08225 -0.04750 0.03620 0.06665 0.08230 Beta virt. eigenvalues -- 0.09322 0.12512 0.13167 0.15541 0.18035 Beta virt. eigenvalues -- 0.20724 0.23502 0.24395 0.29389 0.33193 Beta virt. eigenvalues -- 0.39173 0.42332 0.46187 0.51731 0.53182 Beta virt. eigenvalues -- 0.54778 0.57864 0.60791 0.64615 0.67247 Beta virt. eigenvalues -- 0.67432 0.70524 0.73248 0.78789 0.80633 Beta virt. eigenvalues -- 0.82862 0.87133 0.89521 0.92700 0.98440 Beta virt. eigenvalues -- 1.01587 1.06922 1.11646 1.14438 1.17484 Beta virt. eigenvalues -- 1.19338 1.32235 1.41026 1.47956 1.50469 Beta virt. eigenvalues -- 1.56087 1.62311 1.66769 1.71083 1.74604 Beta virt. eigenvalues -- 1.83889 1.89710 1.95905 2.00975 2.17161 Beta virt. eigenvalues -- 2.21405 2.24820 2.36200 2.48874 2.90015 Beta virt. eigenvalues -- 2.95131 2.95848 3.06724 3.50360 4.08523 Beta virt. eigenvalues -- 4.18845 4.33792 5.07691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.144954 0.639056 -0.494326 -0.009564 0.000543 0.340260 2 C 0.639056 5.383696 -0.197483 -0.291980 0.005753 0.009280 3 C -0.494326 -0.197483 5.778820 0.716113 0.002259 0.003525 4 C -0.009564 -0.291980 0.716113 5.577248 0.351117 0.000009 5 Si 0.000543 0.005753 0.002259 0.351117 12.176139 0.000015 6 H 0.340260 0.009280 0.003525 0.000009 0.000015 0.431777 7 H 0.000000 -0.000078 -0.001858 -0.017804 0.376971 0.000000 8 H 0.000000 -0.000078 -0.001858 -0.017803 0.376975 0.000000 9 H 0.000068 0.001690 0.002558 -0.021481 0.388624 0.000000 10 H 0.000088 0.006979 0.001329 0.290947 -0.043245 -0.000001 7 8 9 10 1 C 0.000000 0.000000 0.000068 0.000088 2 C -0.000078 -0.000078 0.001690 0.006979 3 C -0.001858 -0.001858 0.002558 0.001329 4 C -0.017804 -0.017803 -0.021481 0.290947 5 Si 0.376971 0.376975 0.388624 -0.043245 6 H 0.000000 0.000000 0.000000 -0.000001 7 H 0.743996 -0.020567 -0.014456 0.000490 8 H -0.020567 0.743991 -0.014454 0.000490 9 H -0.014456 -0.014454 0.716429 0.000750 10 H 0.000490 0.000490 0.000750 0.565244 Total atomic charges: 1 1 C -0.621079 2 C 0.443166 3 C 0.190920 4 C -0.576800 5 Si 0.364849 6 H 0.215135 7 H -0.066693 8 H -0.066696 9 H -0.059730 10 H 0.176928 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.405944 2 C 0.443166 3 C 0.190920 4 C -0.399872 5 Si 0.171730 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.809494 -0.080019 -0.073229 -0.001474 0.000816 0.006833 2 C -0.080019 -0.215565 -0.000309 0.004447 0.003913 -0.018492 3 C -0.073229 -0.000309 0.827612 -0.001046 -0.014106 -0.002276 4 C -0.001474 0.004447 -0.001046 -0.179855 0.014246 -0.000027 5 Si 0.000816 0.003913 -0.014106 0.014246 0.072740 0.000014 6 H 0.006833 -0.018492 -0.002276 -0.000027 0.000014 -0.011289 7 H -0.000001 -0.000033 0.000161 0.000170 -0.001124 0.000000 8 H -0.000001 -0.000033 0.000161 0.000169 -0.001127 0.000000 9 H -0.000029 -0.000135 0.000599 0.000381 -0.000574 0.000000 10 H -0.000281 -0.005631 -0.030545 0.010246 -0.017040 -0.000002 7 8 9 10 1 C -0.000001 -0.000001 -0.000029 -0.000281 2 C -0.000033 -0.000033 -0.000135 -0.005631 3 C 0.000161 0.000161 0.000599 -0.030545 4 C 0.000170 0.000169 0.000381 0.010246 5 Si -0.001124 -0.001127 -0.000574 -0.017040 6 H 0.000000 0.000000 0.000000 -0.000002 7 H 0.000105 0.000951 0.000150 0.000588 8 H 0.000951 0.000115 0.000149 0.000589 9 H 0.000150 0.000149 -0.002073 0.000062 10 H 0.000588 0.000589 0.000062 0.104490 Total atomic spin densities: 1 1 C 0.662107 2 C -0.311856 3 C 0.707023 4 C -0.152743 5 Si 0.057759 6 H -0.025238 7 H 0.000968 8 H 0.000973 9 H -0.001470 10 H 0.062477 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 C 0.073597 2 C -0.062191 3 C 0.064399 4 C -0.039486 5 Si 0.102903 6 H -0.010062 7 H 0.000461 8 H 0.000462 9 H -0.000551 10 H 0.029585 Electronic spatial extent (au): = 774.3854 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.3630 Y= -0.0705 Z= 0.0001 Tot= 0.3698 Quadrupole moment (Debye-Ang): XX= -32.2342 YY= -36.2409 ZZ= -39.2479 XY= 3.6067 XZ= -0.0005 YZ= -0.0001 Octapole moment (Debye-Ang**2): XXX= -38.2194 YYY= 5.0051 ZZZ= -0.0005 XYY= -0.4768 XXY= -13.4743 XXZ= 0.0020 XZZ= -1.1725 YZZ= -0.3238 YYZ= 0.0002 XYZ= 0.0006 Hexadecapole moment (Debye-Ang**3): XXXX= -804.4010 YYYY= -121.8524 ZZZZ= -64.1974 XXXY= 61.9417 XXXZ= -0.0063 YYYX= 10.6475 YYYZ= -0.0009 ZZZX= -0.0020 ZZZY= 0.0002 XXYY= -167.4067 XXZZ= -180.9300 YYZZ= -32.8145 XXYZ= 0.0001 YYXZ= -0.0002 ZZXY= 0.7506 N-N= 1.657436070614D+02 E-N=-1.379472979414D+03 KE= 4.421938065740D+02 Exact polarizability: 125.883 16.650 45.937 0.002 0.000 34.579 Approx polarizability: 215.562 45.932 69.093 0.008 0.001 47.362 1\1\GINC-DAVINCI-05\Freq\UB3LYP\6-31G(d)\C4H5Si1(2)\RMERKLE\22-Apr-199 7\1\\# HF/6-31G* B3LYP FREQ\\C4H2 with SiH3\\0,2\C\C,1,R2\C,2,R3,1,A3\ C,3,R4,2,A4,1,D4,0\Si,4,R5,3,A5,2,D5,0\H,1,R6,2,A6,3,D6,0\H,5,R7,4,A7, 3,D7,0\H,5,R8,4,A8,7,D8,0\H,5,R9,4,A9,7,D9,0\H,4,R10,3,A10,5,D10,0\\R2 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