Entering Gaussian System, Link 0=g94 Input=run3.com Output=run3.log Initial command: /u/dc/bauschli/g94/l1.exe /u/dd/rmerkle/g94jobs/sih3/g94-19322.inp -scrdir=/u/dd/rmerkle/g94jobs/sih3/ Entering Link 1 = /u/dc/bauschli/g94/l1.exe PID= 19324. 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=run3 %mem=80mb ------------------------ # 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; ---- SiH3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Si H 1 R2 H 1 R3 2 A3 H 1 R3 2 A3 3 D4 0 Variables: R2 1.48909 R3 1.48902 A3 110.83446 D4 123.55462 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Si 2 2 H 1 1.489086( 1) 3 3 H 1 1.489019( 2) 2 110.834( 4) 4 4 H 1 1.489019( 3) 2 110.834( 5) 3 123.555( 6) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 14 0.000000 0.000000 0.000000 2 1 0.000000 0.000000 1.489086 3 1 1.391655 0.000000 -0.529598 4 1 -0.769212 -1.159749 -0.529598 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.489086 0.000000 3 H 1.489019 2.451895 0.000000 4 H 1.489019 2.451895 2.452420 0.000000 Interatomic angles: H2-Si1-H3=110.8345 H2-Si1-H4=110.8345 H3-Si1-H4=110.8738 Stoichiometry H3Si(2) Framework group CS[SG(HSi),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 14 0.000000 0.081450 0.000000 2 1 -1.415501 -0.380863 0.000000 3 1 0.707751 -0.379719 1.226210 4 1 0.707751 -0.379719 -1.226210 ---------------------------------------------------------- Rotational constants (GHZ): 139.9844069 139.9173497 83.4000444 Isotopes: Si-28,H-1,H-1,H-1 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.362. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 53 basis functions 78 primitive gaussians 9 alpha electrons 8 beta electrons nuclear repulsion energy 15.5734316241 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.498D-02 Projected CNDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") of initial guess= 0.7565 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 2822488. SCF Done: E(UB+HF-LYP) = -291.263268808 A.U. after 5 cycles Convg = 0.8536D-04 -V/T = 2.0020 S**2 = 0.7516 Annihilation of the first spin contaminant: S**2 before annihilation 0.7516, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') Beta Orbitals: Occupied (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') The electronic state is 2-A'. Alpha occ. eigenvalues -- -66.10976 -5.28259 -3.64552 -3.63890 -3.63888 Alpha occ. eigenvalues -- -0.54289 -0.36243 -0.36237 -0.22504 Alpha virt. eigenvalues -- 0.00404 0.02451 0.02455 0.04300 0.04683 Alpha virt. eigenvalues -- 0.04683 0.06884 0.25164 0.25165 0.25985 Alpha virt. eigenvalues -- 0.25985 0.27221 0.31122 0.33215 0.33219 Alpha virt. eigenvalues -- 0.42967 0.44211 0.62730 0.62732 1.14917 Alpha virt. eigenvalues -- 1.14919 1.17643 1.26480 1.38361 1.38366 Alpha virt. eigenvalues -- 1.52012 1.52821 1.52844 1.57311 1.57317 Alpha virt. eigenvalues -- 1.58096 1.73203 1.73223 1.89383 2.09373 Alpha virt. eigenvalues -- 2.09376 2.61754 2.63903 2.63927 5.44795 Alpha virt. eigenvalues -- 11.29408 11.38856 11.38864 140.87796 Beta occ. eigenvalues -- -66.10609 -5.27851 -3.63666 -3.63664 -3.63437 Beta occ. eigenvalues -- -0.52256 -0.35544 -0.35538 Beta virt. eigenvalues -- -0.11050 0.00740 0.02976 0.02979 0.05304 Beta virt. eigenvalues -- 0.05435 0.05437 0.08224 0.26075 0.26075 Beta virt. eigenvalues -- 0.27716 0.27718 0.29552 0.33249 0.34367 Beta virt. eigenvalues -- 0.34371 0.44516 0.46218 0.63975 0.63977 Beta virt. eigenvalues -- 1.15571 1.15575 1.20870 1.26801 1.39242 Beta virt. eigenvalues -- 1.39247 1.53231 1.53605 1.53630 1.58593 Beta virt. eigenvalues -- 1.58597 1.59266 1.73946 1.73966 1.90219 Beta virt. eigenvalues -- 2.09864 2.09869 2.62385 2.64566 2.64590 Beta virt. eigenvalues -- 5.45796 11.30945 11.39141 11.39148 140.88178 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.705442 0.359205 0.359170 0.359170 2 H 0.359205 0.749533 -0.018207 -0.018207 3 H 0.359170 -0.018207 0.749557 -0.018176 4 H 0.359170 -0.018207 -0.018176 0.749557 Total atomic charges: 1 1 Si 0.217013 2 H -0.072325 3 H -0.072344 4 H -0.072344 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Si 1.044917 -0.027917 -0.027911 -0.027911 2 H -0.027917 0.027791 0.006516 0.006516 3 H -0.027911 0.006516 0.027844 0.006508 4 H -0.027911 0.006516 0.006508 0.027844 Total atomic spin densities: 1 1 Si 0.961179 2 H 0.012906 3 H 0.012958 4 H 0.012958 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 Si 0.544175 2 H 0.008268 3 H 0.008285 4 H 0.008285 Electronic spatial extent (au): = 59.3315 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0007 Y= 0.0989 Z= 0.0000 Tot= 0.0989 Quadrupole moment (Debye-Ang): XX= -16.0206 YY= -16.3547 ZZ= -16.0201 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.7597 YYY= -1.0104 ZZZ= 0.0000 XYY= 0.0014 XXY= 0.3765 XXZ= 0.0000 XZZ= -0.7576 YZZ= 0.3755 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -43.7173 YYYY= -33.6870 ZZZZ= -43.7228 XXXY= 0.1811 XXXZ= 0.0000 YYYX= -0.0041 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.9296 XXZZ= -14.5737 YYZZ= -12.9312 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1860 N-N= 1.557343162413D+01 E-N=-7.243610675806D+02 KE= 2.906756214693D+02 Symmetry A' KE= 1.327988994883D+02 Symmetry A" KE= 1.310262634234D+01 1\1\GINC-DAVINCI-07\SP\UB3LYP\6-311+G(2d,p)\H3Si1(2)\RMERKLE\21-Apr-19 97\0\\# HF/6-311+G(2D,P) B3LYP\\SiH3\\0,2\Si\H,1,1.48908586\H,1,1.4890 1945,2,110.83445655\H,1,1.48901945,2,110.83445655,3,123.55462132,0\\Ve rsion=SGI-G94RevD.1\State=2-A'\HF=-291.2632688\S2=0.752\S2-1=0.\S2A=0. 75\RMSD=8.536e-05\Dipole=-0.017455,0.0325225,-0.0123334\PG=CS [SG(H1Si 1),X(H2)]\\@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 28.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 94