Entering Gaussian System, Link 0=g94 Input=run4freq.com Output=run4freq.log Initial command: /u/dc/bauschli/g94/l1.exe /u/dd/rmerkle/g94jobs/sih3/g94-22631.inp -scrdir=/u/dd/rmerkle/g94jobs/sih3/ Entering Link 1 = /u/dc/bauschli/g94/l1.exe PID= 22633. 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 22-Apr-1997 *************************************** %chk=run4freq %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; ---- 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 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.4891 calculate D2E/DX2 analytically ! ! R3 1.489 calculate D2E/DX2 analytically ! ! A3 110.8345 calculate D2E/DX2 analytically ! ! D4 123.5546 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 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 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: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.506. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 25 basis functions 64 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 9.803D-03 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") 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") of initial guess= 0.7565 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= 554702. 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) = -291.232267004 A.U. after 13 cycles Convg = 0.6505D-08 -V/T = 2.0036 S**2 = 0.7514 Annihilation of the first spin contaminant: S**2 before annihilation 0.7514, after 0.7500 Range of M.O.s used for correlation: 1 25 NBasis= 25 NAE= 9 NBE= 8 NFC= 0 NFV= 0 NROrb= 25 NOA= 9 NOB= 8 NVA= 16 NVB= 17 G2DrvN: can do 4 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= 537341. There are 12 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 11 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 9.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 75 with in-core refinement. Full mass-weighted force constant matrix: Low frequencies --- -27.9181 -0.0021 0.0023 0.0047 31.9504 49.4663 Low frequencies --- 767.3346 933.6389 934.1823 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 -- 767.3320 933.6375 934.1797 Red. masses -- 1.1031 1.0440 1.0440 Frc consts -- 0.3827 0.5362 0.5368 IR Inten -- 76.3124 63.1099 63.0819 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 14 0.00 0.06 0.00 0.04 0.00 0.00 0.00 0.00 -0.04 2 1 0.17 -0.55 0.00 0.10 -0.22 0.00 0.00 0.00 0.78 3 1 -0.08 -0.55 -0.15 -0.56 0.11 0.38 -0.38 -0.19 0.12 4 1 -0.08 -0.55 0.15 -0.56 0.11 -0.38 0.38 0.19 0.12 4 5 6 A' A' A" Frequencies -- 2211.2262 2254.4101 2254.7509 Red. masses -- 1.0156 1.0545 1.0545 Frc consts -- 2.9256 3.1576 3.1586 IR Inten -- 8.1812 164.1666 164.0403 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 14 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.04 2 1 0.56 0.16 0.00 -0.77 -0.25 0.00 0.00 0.00 0.01 3 1 -0.28 0.16 -0.48 -0.19 0.13 -0.34 -0.34 0.22 -0.58 4 1 -0.28 0.16 0.48 -0.19 0.13 0.34 0.34 -0.22 -0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 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 1 and mass 1.00783 Molecular mass: 31.00040 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 12.89244 12.89862 21.63957 X 0.00000 1.00000 -0.00067 Y 0.00000 0.00067 1.00000 Z 1.00000 0.00000 0.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 6.71815 6.71494 4.00255 ROTATIONAL CONSTANTS (GHZ) 139.98441 139.91735 83.40004 Zero-point vibrational energy 55958.5 (Joules/Mol) 13.37441 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 1104.01 1343.29 1344.07 3181.44 3243.57 (KELVIN) 3244.06 Zero-point correction= 0.021313 (Hartree/Particle) Thermal correction to Energy= 0.024330 Thermal correction to Enthalpy= 0.025274 Thermal correction to Gibbs Free Energy= -0.000395 Sum of electronic and zero-point Energies= -291.210954 Sum of electronic and thermal Energies= -291.207937 Sum of electronic and thermal Enthalpies= -291.206993 Sum of electronic and thermal Free Energies= -291.232662 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 15.267 7.593 54.025 ELECTRONIC 0.000 0.000 1.377 TRANSLATIONAL 0.889 2.981 36.227 ROTATIONAL 0.889 2.981 15.939 VIBRATIONAL 13.490 1.631 0.481 Q LOG10(Q) LN(Q) TOTAL BOT 0.151881D+01 0.181504 0.370715 TOTAL V=0 0.965960D+10 9.984959 22.944004 VIB (BOT) 0.164835D-09 -9.782950 -22.526076 VIB (V=0) 0.104835D+01 0.020505 0.047214 ELECTRONIC 0.200000D+01 0.301030 0.693147 TRANSLATIONAL 0.678440D+07 6.831511 15.730136 ROTATIONAL 0.679068D+03 2.831913 6.520721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000013875 0.000025853 0.000032130 2 1 -0.000005202 0.000009692 -0.000005906 3 1 0.000005520 -0.000019929 -0.000013112 4 1 0.000013557 -0.000015615 -0.000013112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032130 RMS 0.000016453 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Si 2 H 1 -0.000006( 1) 3 H 1 0.000010( 2) 2 0.000029( 4) 4 H 1 0.000010( 3) 2 0.000029( 5) 3 -0.000052( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000052410 RMS 0.000027844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R2 R3 A3 D4 R2 0.18485 R3 -0.00018 0.36966 A3 0.01287 0.00630 0.34426 D4 0.00319 0.01349 -0.06558 0.07715 Eigenvalues --- 0.06094 0.18435 0.35942 0.37122 Angle between quadratic step and forces= 43.94 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.81396 -0.00001 0.00000 -0.00002 -0.00002 2.81394 R3 2.81384 0.00002 0.00000 0.00008 0.00008 2.81392 A3 1.93443 0.00006 0.00000 0.00004 0.00004 1.93447 D4 2.15643 -0.00005 0.00000 -0.00066 -0.00066 2.15578 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000655 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.923222D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.4891 -DE/DX = 0. ! ! R3 1.489 -DE/DX = 0. ! ! A3 110.8345 -DE/DX = 0.0001 ! ! D4 123.5546 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ********************************************************************** 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') 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') The electronic state is 2-A'. Alpha occ. eigenvalues -- -66.13683 -5.29076 -3.65298 -3.64727 -3.64727 Alpha occ. eigenvalues -- -0.54194 -0.36066 -0.36060 -0.22267 Alpha virt. eigenvalues -- 0.04815 0.04823 0.08662 0.16406 0.22840 Alpha virt. eigenvalues -- 0.22841 0.23974 0.56537 0.56538 0.64992 Alpha virt. eigenvalues -- 0.65416 0.65422 0.93730 1.12173 1.12179 Alpha virt. eigenvalues -- 2.87256 Beta occ. eigenvalues -- -66.13349 -5.28667 -3.64484 -3.64484 -3.64276 Beta occ. eigenvalues -- -0.52127 -0.35403 -0.35397 Beta virt. eigenvalues -- -0.10596 0.06168 0.06177 0.10198 0.17481 Beta virt. eigenvalues -- 0.23520 0.23521 0.27239 0.59549 0.59551 Beta virt. eigenvalues -- 0.66741 0.66747 0.69503 0.94549 1.13029 Beta virt. eigenvalues -- 1.13034 2.88681 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.781939 0.360260 0.360234 0.360234 2 H 0.360260 0.713930 -0.014197 -0.014197 3 H 0.360234 -0.014197 0.713903 -0.014172 4 H 0.360234 -0.014197 -0.014172 0.713903 Total atomic charges: 1 1 Si 0.137333 2 H -0.045795 3 H -0.045769 4 H -0.045769 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 1.045105 -0.019735 -0.019757 -0.019757 2 H -0.019735 0.017374 0.003523 0.003523 3 H -0.019757 0.003523 0.017440 0.003522 4 H -0.019757 0.003523 0.003522 0.017440 Total atomic spin densities: 1 1 Si 0.985857 2 H 0.004685 3 H 0.004729 4 H 0.004729 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 Si 0.487814 2 H 0.006474 3 H 0.006489 4 H 0.006489 Electronic spatial extent (au): = 58.7075 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0007 Y= 0.0428 Z= 0.0000 Tot= 0.0428 Quadrupole moment (Debye-Ang): XX= -15.7417 YY= -16.0733 ZZ= -15.7411 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.6202 YYY= -1.1019 ZZZ= 0.0000 XYY= 0.0010 XXY= 0.1517 XXZ= 0.0000 XZZ= -0.6181 YZZ= 0.1510 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -40.9676 YYYY= -30.8777 ZZZZ= -40.9734 XXXY= 0.1261 XXXZ= 0.0000 YYYX= -0.0043 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.0103 XXZZ= -13.6569 YYZZ= -12.0119 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1315 N-N= 1.557343162413D+01 E-N=-7.237354196123D+02 KE= 2.901988862762D+02 Symmetry A' KE= 1.326321187010D+02 Symmetry A" KE= 1.300870858796D+01 Exact polarizability: 24.263 0.004 19.204 0.000 0.000 24.269 Approx polarizability: 31.188 0.007 22.609 0.000 0.000 31.199 1\1\GINC-DAVINCI-08\Freq\UB3LYP\6-31G(d)\H3Si1(2)\RMERKLE\22-Apr-1997\ 1\\# HF/6-31G* B3LYP FREQ\\SiH3\\0,2\Si\H,1,R2\H,1,R3,2,A3\H,1,R3,2,A3 ,3,D4,0\\R2=1.48908586\R3=1.48901945\A3=110.83445655\D4=123.55462132\\ Version=SGI-G94RevD.1\State=2-A'\HF=-291.232267\S2=0.751\S2-1=0.\S2A=0 .75\RMSD=6.505e-09\RMSF=1.645e-05\Dipole=-0.0075309,0.0140317,-0.00549 7\DipoleDeriv=0.6751281,0.0892026,-0.0331052,0.0892026,0.5567995,0.061 6822,-0.033038,0.061557,0.700401,-0.179115,-0.027632,-0.0475681,-0.027 632,-0.1424608,0.0886298,0.0225122,-0.0419451,-0.322594,-0.3126455,-0. 0489279,0.0734288,0.0731018,-0.1425304,-0.0573953,0.0032239,-0.0109003 ,-0.1889035,-0.1833676,-0.0126427,0.0072445,-0.1346724,-0.2718083,-0.0 929167,0.0073019,-0.0087116,-0.1889035\Polar=23.244884,1.9080967,20.71 37656,-0.7044824,1.3126058,23.7781754\PG=CS [SG(H1Si1),X(H2)]\NImag=0\ \0.24314204,0.06915096,0.15141227,-0.02550445,0.04752040,0.26266375,-0 .02183812,-0.00406545,-0.00591387,0.01706993,-0.00406545,-0.01644524,0 .01101884,0.00446470,0.01114743,0.00278620,-0.00519130,-0.18064432,-0. 00137282,0.00255787,0.18485380,-0.16168455,-0.00626624,0.05595267,0.00 257889,0.00066013,-0.00089979,0.16279454,0.00887621,-0.01645093,-0.007 67071,-0.00131778,0.00245412,0.00121308,0.00394857,0.01115297,0.047246 10,-0.00190383,-0.04100972,0.01319821,-0.00166020,-0.00210474,-0.05677 926,0.00320475,0.03933506,-0.05961937,-0.05881927,-0.02453436,0.002189 31,-0.00105938,-0.00051359,-0.00368888,-0.01150700,-0.00366505,0.06111 895,-0.07396173,-0.11851610,-0.05086852,0.00091852,0.00284369,0.001420 35,0.00165755,0.00284384,0.00035928,0.07138566,0.11282857,-0.02452784, -0.04042528,-0.04100972,-0.00591152,-0.01191650,-0.00210474,0.00172638 ,0.00325289,0.00377940,0.02871299,0.04908889,0.03933506\\0.00001388,-0 .00002585,-0.00003213,0.00000520,-0.00000969,0.00000591,-0.00000552,0. 00001993,0.00001311,-0.00001356,0.00001562,0.00001311\\\@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 4 minutes 57.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94