Entering Gaussian System, Link 0=g94 Input=tran12.com Output=tran12.log Initial command: /u/dc/bauschli/g94/l1.exe /u/dd/rmerkle/g94jobs/c4h2sih3/g94-4992.inp -scrdir=/u/dd/rmerkle/g94jobs/c4h2sih3/ Entering Link 1 = /u/dc/bauschli/g94/l1.exe PID= 4993. 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 17-Apr-1997 *************************************** %chk=tran12 %mem=300mb ------------------------ # HF/6-311+G(2d,p) B3LYP ------------------------ 1/38=1/1; 2/12=2,17=6,18=5/2; 3/5=4,6=6,7=112,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,19=1,28=1/1; 99/5=1,9=1/99; ----------------------------- C4H2 - SiH3: transition state ----------------------------- 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 1.21435 R3 1.36328 R4 1.22209 R5 2.98643 R6 1.06644 R7 1.49232 R8 1.49228 R9 1.48823 R10 1.06657 A3 179.80003 A4 177.13216 A5 108.82641 A6 179.51892 A7 112.90485 A8 112.35276 A9 101.7367 A10 163.89461 D4 179.21431 D5 0.1329 D6 0.87729 D7 -117.75091 D8 -124.76521 D9 117.74544 D10 -179.8607 ------------------------------------------------------------------------ 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 1.214353( 1) 3 3 C 2 1.363277( 2) 1 179.800( 10) 4 4 C 3 1.222094( 3) 2 177.132( 11) 1 179.214( 18) 0 5 5 Si 4 2.986430( 4) 3 108.826( 12) 2 0.133( 19) 0 6 6 H 1 1.066441( 5) 2 179.519( 13) 3 0.877( 20) 0 7 7 H 5 1.492321( 6) 4 112.905( 14) 3 -117.751( 21) 0 8 8 H 5 1.492277( 7) 4 112.353( 15) 7 -124.765( 22) 0 9 9 H 5 1.488228( 8) 4 101.737( 16) 7 117.745( 23) 0 10 10 H 4 1.066568( 9) 3 163.895( 17) 5 -179.861( 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 1.214353 3 6 0.004758 0.000000 2.577621 4 6 -0.052120 0.000838 3.798391 5 14 -2.920385 0.033656 4.629503 6 1 0.008953 -0.000137 -1.066404 7 1 -3.286233 1.254567 5.405744 8 1 -3.302160 -1.186338 5.399408 9 1 -3.616617 0.041524 3.314200 10 1 0.195727 -0.001105 4.835761 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214353 0.000000 3 C 2.577626 1.363277 0.000000 4 C 3.798749 2.584564 1.222094 0.000000 5 Si 5.473762 4.493665 3.573207 2.986430 0.000000 6 H 1.066441 2.280774 3.644027 4.865178 6.405116 7 H 6.449445 5.471839 4.516950 3.822945 1.492321 8 H 6.439353 5.461350 4.506172 3.812532 1.492277 9 H 4.905667 4.182224 3.695758 3.597462 1.488228 10 H 4.839720 3.626693 2.266200 1.066568 3.123124 6 7 8 9 10 6 H 0.000000 7 H 7.370294 0.000000 8 H 7.360521 2.440966 0.000000 9 H 5.686491 2.440324 2.440210 0.000000 10 H 5.905119 3.745082 3.735999 4.104989 0.000000 Interatomic angles: C1-C2-C3=179.8 C2-C3-C4=177.1322 C3-C4-Si5=108.8264 C2-C1-H6=179.5189 C4-Si5-H7=112.9049 C4-Si5-H8=112.3528 H7-Si5-H8=109.7411 C4-Si5-H9=101.7367 H7-Si5-H9=109.9196 H8-Si5-H9=109.9143 C3-C4-H10=163.8946 Si5-C4-H10= 87.2789 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 3.109147 -0.802681 0.000032 2 6 2.129580 -0.084976 -0.000019 3 6 1.032700 0.724579 -0.000131 4 6 0.014337 1.400191 -0.000367 5 14 -2.351394 -0.422466 -0.000218 6 1 3.974662 -1.425723 0.000112 7 1 -3.202025 -0.270149 -1.216872 8 1 -3.189813 -0.264026 1.224055 9 1 -1.701908 -1.761492 -0.000020 10 1 -0.675979 2.213229 -0.001319 ---------------------------------------------------------- Rotational constants (GHZ): 9.0485326 1.3280885 1.1742668 Isotopes: C-12,C-12,C-12,C-12,Si-28,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 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. 173 basis functions 254 primitive gaussians 22 alpha electrons 21 beta electrons nuclear repulsion energy 150.3564995690 Hartrees. One-electron integrals computed using PRISM. There are 2 eigenvalues of the overlap less than 1.0D-05 The smallest eigenvalue of the overlap matrix is 5.469D-08 Projected CNDO Guess. of initial guess= 0.7580 Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. Convergence on energy, delta-E=1.31D-05 SCF Done: E(UB+HF-LYP) = -444.793886517 A.U. after 8 cycles Convg = 0.1663D-01 -V/T = 2.0030 S**2 = 0.7587 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.10327 -10.21452 -10.21073 -10.20702 -10.20271 Alpha occ. eigenvalues -- -5.27603 -3.63837 -3.63253 -3.63248 -0.81848 Alpha occ. eigenvalues -- -0.76077 -0.64797 -0.55160 -0.53655 -0.52695 Alpha occ. eigenvalues -- -0.37557 -0.36991 -0.35509 -0.35391 -0.29016 Alpha occ. eigenvalues -- -0.27695 -0.20194 Alpha virt. eigenvalues -- -0.04998 -0.04657 0.00101 0.01072 0.02087 Alpha virt. eigenvalues -- 0.03029 0.03261 0.04426 0.04484 0.04759 Alpha virt. eigenvalues -- 0.05385 0.05810 0.07157 0.07522 0.08969 Alpha virt. eigenvalues -- 0.10231 0.13028 0.13648 0.14166 0.14771 Alpha virt. eigenvalues -- 0.15406 0.15613 0.15800 0.18022 0.19303 Alpha virt. eigenvalues -- 0.19810 0.21422 0.25392 0.26227 0.26529 Alpha virt. eigenvalues -- 0.27331 0.28791 0.30561 0.32997 0.34411 Alpha virt. eigenvalues -- 0.35027 0.35978 0.38305 0.40758 0.44964 Alpha virt. eigenvalues -- 0.47681 0.50813 0.51360 0.52531 0.53605 Alpha virt. eigenvalues -- 0.53709 0.55542 0.57104 0.58967 0.60013 Alpha virt. eigenvalues -- 0.61381 0.63106 0.64689 0.65082 0.67945 Alpha virt. eigenvalues -- 0.69526 0.70871 0.73301 0.75698 0.77288 Alpha virt. eigenvalues -- 0.78238 0.79844 0.82617 0.85125 0.89865 Alpha virt. eigenvalues -- 0.94836 0.97964 1.02818 1.04111 1.06197 Alpha virt. eigenvalues -- 1.06422 1.11522 1.16102 1.17590 1.24215 Alpha virt. eigenvalues -- 1.26258 1.27284 1.29817 1.33045 1.39943 Alpha virt. eigenvalues -- 1.42446 1.49560 1.53730 1.54637 1.57582 Alpha virt. eigenvalues -- 1.58652 1.59919 1.61416 1.63005 1.67537 Alpha virt. eigenvalues -- 1.69916 1.72671 1.75735 1.81400 1.93141 Alpha virt. eigenvalues -- 1.99341 2.05558 2.10351 2.10574 2.13570 Alpha virt. eigenvalues -- 2.16931 2.21425 2.30126 2.62358 2.65069 Alpha virt. eigenvalues -- 2.65105 2.69792 2.70296 2.70675 2.75835 Alpha virt. eigenvalues -- 2.84157 2.89419 2.90415 2.91735 2.99307 Alpha virt. eigenvalues -- 3.07830 3.10150 3.14527 3.15586 3.16624 Alpha virt. eigenvalues -- 3.19787 3.20872 3.21746 3.25443 3.28322 Alpha virt. eigenvalues -- 3.33095 3.36336 3.43333 3.46228 3.49837 Alpha virt. eigenvalues -- 3.53708 3.54706 3.56568 3.71981 3.73758 Alpha virt. eigenvalues -- 3.76352 3.89373 3.94407 3.99097 4.20713 Alpha virt. eigenvalues -- 4.39146 5.09661 5.54076 11.36112 11.39322 Alpha virt. eigenvalues -- 11.40777 23.55507 23.64420 24.58952 24.82030 Alpha virt. eigenvalues -- 140.97891 Beta occ. eigenvalues -- -66.09970 -10.21217 -10.21130 -10.20800 -10.20133 Beta occ. eigenvalues -- -5.27202 -3.63020 -3.62980 -3.62838 -0.81558 Beta occ. eigenvalues -- -0.75914 -0.64605 -0.54919 -0.52773 -0.51655 Beta occ. eigenvalues -- -0.36884 -0.36809 -0.34840 -0.34804 -0.28105 Beta occ. eigenvalues -- -0.27664 Beta virt. eigenvalues -- -0.10714 -0.04920 -0.03865 0.00307 0.01186 Beta virt. eigenvalues -- 0.02446 0.03426 0.03549 0.04802 0.05236 Beta virt. eigenvalues -- 0.05523 0.05646 0.05830 0.07434 0.07526 Beta virt. eigenvalues -- 0.09129 0.10767 0.13421 0.13797 0.14287 Beta virt. eigenvalues -- 0.14896 0.15553 0.15849 0.15881 0.18163 Beta virt. eigenvalues -- 0.19397 0.20166 0.21611 0.26544 0.26742 Beta virt. eigenvalues -- 0.27557 0.28987 0.29593 0.30771 0.34563 Beta virt. eigenvalues -- 0.35313 0.36012 0.36464 0.38479 0.40985 Beta virt. eigenvalues -- 0.46586 0.48298 0.50848 0.51684 0.52725 Beta virt. eigenvalues -- 0.53678 0.53973 0.55799 0.57500 0.58985 Beta virt. eigenvalues -- 0.60225 0.61724 0.63281 0.65475 0.65987 Beta virt. eigenvalues -- 0.68133 0.69592 0.71389 0.73533 0.75722 Beta virt. eigenvalues -- 0.77382 0.78392 0.79897 0.82809 0.85482 Beta virt. eigenvalues -- 0.90064 0.95066 0.98007 1.02834 1.04242 Beta virt. eigenvalues -- 1.06377 1.06897 1.11730 1.16735 1.18198 Beta virt. eigenvalues -- 1.24458 1.26319 1.27553 1.31466 1.33215 Beta virt. eigenvalues -- 1.40728 1.43059 1.49905 1.54687 1.55476 Beta virt. eigenvalues -- 1.58343 1.59597 1.60897 1.61579 1.63062 Beta virt. eigenvalues -- 1.68735 1.70273 1.73802 1.76478 1.82300 Beta virt. eigenvalues -- 1.94029 1.99391 2.05816 2.10832 2.10974 Beta virt. eigenvalues -- 2.13581 2.17054 2.22488 2.30306 2.62758 Beta virt. eigenvalues -- 2.65540 2.65713 2.70117 2.70692 2.70733 Beta virt. eigenvalues -- 2.76078 2.84265 2.89454 2.90449 2.92018 Beta virt. eigenvalues -- 2.99366 3.08382 3.10176 3.14500 3.15893 Beta virt. eigenvalues -- 3.16876 3.19864 3.21116 3.22110 3.26224 Beta virt. eigenvalues -- 3.28411 3.33235 3.36278 3.43658 3.46353 Beta virt. eigenvalues -- 3.49848 3.53838 3.54727 3.56734 3.72202 Beta virt. eigenvalues -- 3.73795 3.76616 3.89460 3.94453 3.99411 Beta virt. eigenvalues -- 4.20845 4.39250 5.09787 5.54961 11.37378 Beta virt. eigenvalues -- 11.39607 11.41205 23.55571 23.64497 24.59001 Beta virt. eigenvalues -- 24.82103 140.98264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.461207 -0.031770 -5.537774 -0.394266 0.036788 0.778690 2 C -0.031770 12.206978 -2.785887 -4.411890 0.170336 -0.287672 3 C -5.537774 -2.785887 13.338606 0.501431 -0.057162 -0.113342 4 C -0.394266 -4.411890 0.501431 10.882685 -0.141239 0.004764 5 Si 0.036788 0.170336 -0.057162 -0.141239 12.724457 0.000037 6 H 0.778690 -0.287672 -0.113342 0.004764 0.000037 0.457067 7 H -0.001192 -0.015105 -0.018292 0.032686 0.358277 0.000000 8 H -0.001265 -0.015892 -0.018885 0.034068 0.358463 0.000000 9 H 0.008178 0.073748 -0.009372 -0.075823 0.369319 -0.000004 10 H 0.001555 -0.072539 -0.191082 0.644379 -0.033142 -0.000001 7 8 9 10 1 C -0.001192 -0.001265 0.008178 0.001555 2 C -0.015105 -0.015892 0.073748 -0.072539 3 C -0.018292 -0.018885 -0.009372 -0.191082 4 C 0.032686 0.034068 -0.075823 0.644379 5 Si 0.358277 0.358463 0.369319 -0.033142 6 H 0.000000 0.000000 -0.000004 -0.000001 7 H 0.755001 -0.019179 -0.018224 0.000759 8 H -0.019179 0.754847 -0.018238 0.000763 9 H -0.018224 -0.018238 0.740476 0.000508 10 H 0.000759 0.000763 0.000508 0.467652 Total atomic charges: 1 1 C -1.320151 2 C 1.169693 3 C 0.891759 4 C -1.076795 5 Si 0.213867 6 H 0.160461 7 H -0.074732 8 H -0.074683 9 H -0.070567 10 H 0.181147 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -1.159690 2 C 1.169693 3 C 0.891759 4 C -0.895648 5 Si -0.006114 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 0.504801 0.175618 -0.448535 -0.135345 0.030988 0.003078 2 C 0.175618 0.402595 -0.358666 -0.309098 0.156007 0.002513 3 C -0.448535 -0.358666 0.815848 0.178798 -0.017285 -0.004898 4 C -0.135345 -0.309098 0.178798 0.221074 -0.216255 -0.000699 5 Si 0.030988 0.156007 -0.017285 -0.216255 1.006609 0.000014 6 H 0.003078 0.002513 -0.004898 -0.000699 0.000014 -0.004760 7 H -0.000764 -0.005556 0.002068 0.005841 -0.030275 0.000000 8 H -0.000777 -0.005659 0.002266 0.005729 -0.030085 0.000000 9 H -0.002252 -0.011035 -0.004335 0.021546 -0.021974 -0.000001 10 H -0.002560 -0.019623 -0.028820 0.056238 -0.031802 -0.000001 7 8 9 10 1 C -0.000764 -0.000777 -0.002252 -0.002560 2 C -0.005556 -0.005659 -0.011035 -0.019623 3 C 0.002068 0.002266 -0.004335 -0.028820 4 C 0.005841 0.005729 0.021546 0.056238 5 Si -0.030275 -0.030085 -0.021974 -0.031802 6 H 0.000000 0.000000 -0.000001 -0.000001 7 H 0.032725 0.006996 0.005241 0.000740 8 H 0.006996 0.032419 0.005226 0.000751 9 H 0.005241 0.005226 0.014879 0.000434 10 H 0.000740 0.000751 0.000434 0.026226 Total atomic spin densities: 1 1 C 0.124253 2 C 0.027095 3 C 0.136441 4 C -0.172172 5 Si 0.845942 6 H -0.004755 7 H 0.017017 8 H 0.016866 9 H 0.007729 10 H 0.001584 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 C 0.005705 2 C -0.012215 3 C 0.011373 4 C 0.008851 5 Si 0.607114 6 H -0.001689 7 H 0.008575 8 H 0.008511 9 H 0.004543 10 H 0.007027 Electronic spatial extent (au): = 950.9555 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.6493 Y= 0.2862 Z= -0.0024 Tot= 0.7096 Quadrupole moment (Debye-Ang): XX= -34.6404 YY= -35.8947 ZZ= -40.9982 XY= -6.4163 XZ= 0.0047 YZ= -0.0018 Octapole moment (Debye-Ang**2): XXX= 46.7396 YYY= 8.0424 ZZZ= -0.0152 XYY= 3.1338 XXY= -15.6505 XXZ= 0.0007 XZZ= 0.8924 YZZ= -0.2240 YYZ= -0.0089 XYZ= 0.0009 Hexadecapole moment (Debye-Ang**3): XXXX= -1061.0826 YYYY= -198.7796 ZZZZ= -74.3925 XXXY= -99.4761 XXXZ= -0.0322 YYYX= -31.0980 YYYZ= -0.0183 ZZZX= 0.0366 ZZZY= 0.0111 XXYY= -204.3056 XXZZ= -224.5075 YYZZ= -50.8969 XXYZ= -0.0165 YYXZ= 0.0082 ZZXY= -1.4187 N-N= 1.503564995690D+02 E-N=-1.350028283196D+03 KE= 4.434562106373D+02 1\1\GINC-DAVINCI-08\SP\UB3LYP\6-311+G(2d,p)\C4H5Si1(2)\RMERKLE\17-Apr- 1997\0\\# HF/6-311+G(2D,P) B3LYP\\C4H2 - SiH3: transition state\\0,2\C \C,1,1.21435301\C,2,1.36327676,1,179.80003106\C,3,1.22209446,2,177.132 16101,1,179.21430502,0\Si,4,2.98643,3,108.82640585,2,0.13290367,0\H,1, 1.0664411,2,179.51891762,3,0.87729341,0\H,5,1.49232062,4,112.9048504,3 ,-117.75090849,0\H,5,1.49227746,4,112.35276285,7,-124.76520827,0\H,5,1 .48822825,4,101.73670122,7,117.74543801,0\H,4,1.06656822,3,163.8946091 7,5,-179.86070427,0\\Version=SGI-G94RevD.1\HF=-444.7938865\S2=0.759\S2 -1=0.\S2A=0.75\RMSD=1.663e-02\Dipole=0.2418155,-0.0018408,-0.139511\PG =C01 [X(C4H5Si1)]\\@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 18 minutes 22.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94