Entering Link 1 = C:\G03W\l1.exe PID= 1744. 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. 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 subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 11-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\yz908\Computational Work 2\yz908_Si4_VIB.chk ------------------------------------ # freq b3lyp/3-21g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//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; ---------------- Si4 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -2.92011 -2.40148 -1.0738 Si -0.65901 -2.25228 -2.13183 Si 0.82238 -0.43427 -0.92453 Si -1.37049 -0.71122 -0.04454 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 14 0 -2.920108 -2.401477 -1.073802 2 14 0 -0.659014 -2.252284 -2.131831 3 14 0 0.822382 -0.434274 -0.924533 4 14 0 -1.370488 -0.711224 -0.044543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 Si 2.500846 0.000000 3 Si 4.230651 2.637663 0.000000 4 Si 2.513494 2.690322 2.379026 0.000000 Stoichiometry Si4 Framework group CS[SG(Si4)] Deg. of freedom 5 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 2.113524 -0.072569 0.000000 2 14 0 -0.004382 -1.402494 0.000000 3 14 0 -2.109142 0.187239 0.000000 4 14 0 0.000000 1.287824 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0033586 2.0136399 1.4357938 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 108 primitive gaussians, 52 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 228.7261320042 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 52 RedAO= T NBF= 40 12 NBsUse= 52 1.00D-06 NBFU= 40 12 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (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') 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') The electronic state of the initial guess is 1-A'. 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= 2675978. 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) = -1151.81025903 A.U. after 15 cycles Convg = 0.2776D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 52 NBasis= 52 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 52 NOA= 28 NOB= 28 NVA= 24 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.84386419D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1750520. There are 15 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. 12 vectors were produced by pass 5. 8 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.20D-15 Conv= 1.00D-12. Inverted reduced A of dimension 83 with in-core refinement. Isotropic polarizability for W= 0.000000 131.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -65.69268 -65.69168 -65.67453 -65.66622 -5.28297 Alpha occ. eigenvalues -- -5.28226 -5.26674 -5.26146 -3.64105 -3.64025 Alpha occ. eigenvalues -- -3.63851 -3.63790 -3.63614 -3.63546 -3.62418 Alpha occ. eigenvalues -- -3.62229 -3.62083 -3.61825 -3.61729 -3.61599 Alpha occ. eigenvalues -- -0.60083 -0.49420 -0.42345 -0.35738 -0.26212 Alpha occ. eigenvalues -- -0.25286 -0.23618 -0.22933 Alpha virt. eigenvalues -- -0.14495 -0.10502 -0.10333 -0.06084 -0.02535 Alpha virt. eigenvalues -- -0.01220 0.02064 0.05033 0.28580 0.31573 Alpha virt. eigenvalues -- 0.32128 0.32711 0.33563 0.33933 0.34030 Alpha virt. eigenvalues -- 0.35195 0.36370 0.37730 0.38268 0.40240 Alpha virt. eigenvalues -- 0.42025 0.42983 0.44296 0.44803 Condensed to atoms (all electrons): 1 2 3 4 1 Si 13.774224 0.037294 -0.042622 0.079829 2 Si 0.037294 14.016832 0.089758 -0.023795 3 Si -0.042622 0.089758 13.777419 0.022350 4 Si 0.079829 -0.023795 0.022350 14.105896 Mulliken atomic charges: 1 1 Si 0.151275 2 Si -0.120089 3 Si 0.153095 4 Si -0.184281 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 0.151275 2 Si -0.120089 3 Si 0.153095 4 Si -0.184281 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Si 0.214425 2 Si -0.154541 3 Si 0.213752 4 Si -0.273636 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 0.214425 2 Si -0.154541 3 Si 0.213752 4 Si -0.273636 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 755.7859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0427 Y= -0.0437 Z= 0.0000 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4625 YY= -59.4424 ZZ= -52.6260 XY= -1.0481 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6188 YY= -2.5988 ZZ= 4.2176 XY= -1.0481 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1129 YYY= 1.2247 ZZZ= 0.0000 XYY= 0.1202 XXY= -0.6335 XXZ= 0.0000 XZZ= 0.0878 YZZ= -0.3926 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -917.9226 YYYY= -438.1240 ZZZZ= -98.6222 XXXY= 21.2705 XXXZ= 0.0000 YYYX= 17.5619 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -207.0926 XXZZ= -145.0712 YYZZ= -84.3548 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.9635 N-N= 2.287261320042D+02 E-N=-3.200193814774D+03 KE= 1.147354223522D+03 Symmetry A' KE= 1.049976415945D+03 Symmetry A" KE= 9.737780757713D+01 Exact polarizability: 197.329 -5.344 137.862 0.000 0.000 58.771 Approx polarizability: 642.561 -35.718 436.966 0.000 0.000 90.384 Full mass-weighted force constant matrix: Low frequencies --- -0.0035 -0.0024 -0.0010 17.8280 52.2635 73.2605 Low frequencies --- 117.0510 119.4742 265.7768 Diagonal vibrational polarizability: 15.2342722 0.5513719 0.6393146 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 A' A" A' Frequencies -- 116.7414 119.0165 265.7307 Red. masses -- 27.9769 27.9769 27.9769 Frc consts -- 0.2246 0.2335 1.1639 IR Inten -- 0.9262 0.3365 0.7103 Atom AN X Y Z X Y Z X Y Z 1 14 0.03 0.46 0.00 0.00 0.00 0.50 0.41 -0.36 0.00 2 14 0.09 -0.48 0.00 0.00 0.00 -0.46 0.47 0.14 0.00 3 14 -0.15 0.52 0.00 0.00 0.00 0.50 -0.55 0.21 0.00 4 14 0.03 -0.51 0.00 0.00 0.00 -0.54 -0.33 0.01 0.00 4 5 6 A' A' A' Frequencies -- 294.2914 351.6086 408.5945 Red. masses -- 27.9769 27.9769 27.9769 Frc consts -- 1.4276 2.0378 2.7519 IR Inten -- 3.1831 20.1151 51.6055 Atom AN X Y Z X Y Z X Y Z 1 14 0.44 0.17 0.00 0.59 0.11 0.00 0.18 -0.10 0.00 2 14 -0.42 0.51 0.00 -0.42 -0.48 0.00 -0.11 0.12 0.00 3 14 -0.20 -0.18 0.00 -0.07 -0.08 0.00 0.62 0.20 0.00 4 14 0.17 -0.50 0.00 -0.10 0.45 0.00 -0.68 -0.22 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 14 and mass 27.97693 Atom 3 has atomic number 14 and mass 27.97693 Atom 4 has atomic number 14 and mass 27.97693 Molecular mass: 111.90771 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 360.70595 896.258151256.96410 X 0.99482 0.10166 0.00000 Y -0.10166 0.99482 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24012 0.09664 0.06891 Rotational constants (GHZ): 5.00336 2.01364 1.43579 Zero-point vibrational energy 9306.8 (Joules/Mol) 2.22439 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 167.96 171.24 382.33 423.42 505.89 (Kelvin) 587.88 Zero-point correction= 0.003545 (Hartree/Particle) Thermal correction to Energy= 0.009332 Thermal correction to Enthalpy= 0.010276 Thermal correction to Gibbs Free Energy= -0.027252 Sum of electronic and zero-point Energies= -1151.806714 Sum of electronic and thermal Energies= -1151.800927 Sum of electronic and thermal Enthalpies= -1151.799983 Sum of electronic and thermal Free Energies= -1151.837512 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.856 16.274 78.986 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.053 Rotational 0.889 2.981 27.499 Vibrational 4.078 10.313 11.433 Vibration 1 0.608 1.935 3.154 Vibration 2 0.609 1.933 3.116 Vibration 3 0.672 1.736 1.624 Vibration 4 0.689 1.684 1.449 Vibration 5 0.728 1.572 1.159 Vibration 6 0.773 1.452 0.932 Q Log10(Q) Ln(Q) Total Bot 0.342965D+13 12.535249 28.863478 Total V=0 0.146466D+15 14.165736 32.617813 Vib (Bot) 0.323000D+00 -0.490797 -1.130102 Vib (Bot) 1 0.175182D+01 0.243489 0.560655 Vib (Bot) 2 0.171744D+01 0.234882 0.540836 Vib (Bot) 3 0.728856D+00 -0.137358 -0.316279 Vib (Bot) 4 0.648280D+00 -0.188237 -0.433432 Vib (Bot) 5 0.524181D+00 -0.280518 -0.645918 Vib (Bot) 6 0.433457D+00 -0.363054 -0.835963 Vib (V=0) 0.137940D+02 1.139690 2.624233 Vib (V=0) 1 0.232178D+01 0.365820 0.842333 Vib (V=0) 2 0.228874D+01 0.359597 0.828003 Vib (V=0) 3 0.138387D+01 0.141096 0.324886 Vib (V=0) 4 0.131870D+01 0.120146 0.276645 Vib (V=0) 5 0.122441D+01 0.087926 0.202457 Vib (V=0) 6 0.116173D+01 0.065105 0.149909 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.465313D+08 7.667745 17.655636 Rotational 0.228192D+06 5.358301 12.337944 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.010504660 0.008826868 0.004070437 2 14 0.004469962 0.009933152 0.008556323 3 14 -0.005239642 -0.008872782 -0.006968606 4 14 -0.009734980 -0.009887237 -0.005658155 ------------------------------------------------------------------- Cartesian Forces: Max 0.010504660 RMS 0.008041415 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Si 0.010505( 1) 0.008827( 5) 0.004070( 9) 2 Si 0.004470( 2) 0.009933( 6) 0.008556( 10) 3 Si -0.005240( 3) -0.008873( 7) -0.006969( 11) 4 Si -0.009735( 4) -0.009887( 8) -0.005658( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.010504660 RMS 0.008041415 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.07001 Y1 0.02674 0.02361 Z1 -0.00527 0.00538 0.01444 X2 -0.03950 -0.00277 0.01679 0.05752 Y2 -0.01077 -0.00316 0.00541 0.00836 0.02890 Z2 0.00796 0.00109 -0.00589 -0.01885 0.02124 X3 -0.00990 -0.00268 0.00370 -0.01339 -0.00664 Y3 -0.00295 -0.00376 -0.00524 -0.01398 -0.01112 Z3 0.00340 -0.00539 -0.00537 -0.01084 -0.00331 X4 -0.02061 -0.02129 -0.01523 -0.00462 0.00905 Y4 -0.01301 -0.01669 -0.00555 0.00839 -0.01463 Z4 -0.00609 -0.00108 -0.00319 0.01290 -0.02335 Z2 X3 Y3 Z3 X4 Z2 0.03924 X3 -0.00273 0.08647 Y3 0.00067 0.02610 0.01763 Z3 -0.00267 -0.01546 0.00032 0.01328 X4 0.01362 -0.06317 -0.00916 0.02290 0.08841 Y4 -0.02299 -0.01678 -0.00275 0.00837 0.02140 Z4 -0.03069 0.01449 0.00425 -0.00525 -0.02129 Y4 Z4 Y4 0.03406 Z4 0.02017 0.03913 Eigenvalues --- 0.01443 0.01500 0.07476 0.09170 0.13089 Eigenvalues --- 0.17676 Quadratic step=5.179D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.150D-02. Angle between NR and scaled steps= 19.04 degrees. Angle between quadratic step and forces= 23.21 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.51820 0.01050 0.00000 0.09842 0.09842 -5.41978 Y1 -4.53813 0.00883 0.00000 0.05425 0.05425 -4.48389 Z1 -2.02919 0.00407 0.00000 0.00670 0.00670 -2.02249 X2 -1.24536 0.00447 0.00000 0.06678 0.06678 -1.17858 Y2 -4.25620 0.00993 0.00000 0.12589 0.12589 -4.13031 Z2 -4.02858 0.00856 0.00000 0.10296 0.10296 -3.92562 X3 1.55408 -0.00524 0.00000 -0.06794 -0.06794 1.48614 Y3 -0.82066 -0.00887 0.00000 -0.13388 -0.13388 -0.95454 Z3 -1.74711 -0.00697 0.00000 -0.11117 -0.11117 -1.85828 X4 -2.58985 -0.00973 0.00000 -0.09726 -0.09726 -2.68711 Y4 -1.34402 -0.00989 0.00000 -0.04625 -0.04625 -1.39027 Z4 -0.08417 -0.00566 0.00000 0.00151 0.00151 -0.08267 Item Value Threshold Converged? Maximum Force 0.010505 0.000450 NO RMS Force 0.008041 0.000300 NO Maximum Displacement 0.133883 0.001800 NO RMS Displacement 0.086642 0.001200 NO Predicted change in Energy=-4.810232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|3-21G|Si4|PCUSER|11-Mar-2011|0||# freq b3lyp/ 3-21g geom=connectivity||Si4 Optimisation||0,1|Si,-2.9201081701,-2.401 4774897,-1.0738023503|Si,-0.6590142699,-2.2522840503,-2.1318308798|Si, 0.8223824399,-0.4342736997,-0.9245331903|Si,-1.3704880598,-0.711224320 3,-0.0445429197||Version=IA32W-G03RevE.01|State=1-A'|HF=-1151.810259|R MSD=2.776e-009|RMSF=8.041e-003|ZeroPoint=0.0035448|Thermal=0.009332|Di pole=-0.0106375,-0.0171023,-0.0131409|DipoleDeriv=0.5707871,0.3207711, 0.0202727,0.2925545,0.1116355,0.0170138,-0.0108999,0.0017536,-0.039149 ,-0.5071022,-0.3101235,-0.0423162,-0.2685515,-0.0582035,0.0277359,0.00 3611,0.050219,0.101684,0.5806956,0.347147,0.041676,0.2878189,0.1097663 ,0.0223657,-0.0238675,-0.0097203,-0.0492072,-0.6443804,-0.3577946,-0.0 196326,-0.3118218,-0.1631983,-0.0671154,0.0311564,-0.0422523,-0.013327 8|Polar=174.5528745,44.0733676,113.1140414,-13.926674,36.1998936,106.2 955607|PG=CS [SG(Si4)]|NImag=0||0.07001214,0.02673823,0.02361284,-0.00 526576,0.00537717,0.01444455,-0.03949955,-0.00277137,0.01679455,0.0575 1772,-0.01077174,-0.00315778,0.00541341,0.00836005,0.02890356,0.007956 03,0.00108663,-0.00588702,-0.01884933,0.02123771,0.03924404,-0.0098984 2,-0.00267880,0.00370464,-0.01339447,-0.00664063,-0.00273010,0.0864650 8,-0.00295493,-0.00376457,-0.00523847,-0.01398213,-0.01112019,0.000665 06,0.02610065,0.01763032,0.00339959,-0.00538780,-0.00536713,-0.0108407 2,-0.00330539,-0.00266617,-0.01546074,0.00032300,0.01327907,-0.0206141 7,-0.02128807,-0.01523343,-0.00462370,0.00905232,0.01362340,-0.0631721 9,-0.00916359,0.02290187,0.08841005,-0.01301157,-0.01669049,-0.0055521 2,0.00839345,-0.01462558,-0.02298940,-0.01678121,-0.00274556,0.0083702 0,0.02139934,0.03406163,-0.00608986,-0.00107599,-0.00319040,0.01289550 ,-0.02334573,-0.03069085,0.01448620,0.00425041,-0.00524576,-0.02129184 ,0.02017131,0.03912701||-0.01050466,-0.00882687,-0.00407044,-0.0044699 6,-0.00993315,-0.00855632,0.00523964,0.00887278,0.00696861,0.00973498, 0.00988724,0.00565815|||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 11 18:16:13 2011.