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Log. File1NH3freq

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Entering Link 1 = C:\G09W\l1.exe PID=      1020.
 
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Cite this work as:
Gaussian 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, 
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.

******************************************
Gaussian 09:  EM64W-G09RevC.01 23-Sep-2011
               22-Feb-2013 
******************************************
%chk=\\ic.ac.uk\homes\ka1510\3RDYEARLAB\NH3 Frequency.chk
------------------------------------------------
# freq b3lyp/6-31g(d,p) geom=connectivity nosymm
------------------------------------------------
1/10=4,30=1,38=1,57=2/1,3;
2/12=2,15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10;
10/6=1,31=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1,30=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
-------------
NH3 Frequency
-------------
Charge =  0 Multiplicity = 1
Symbolic Z-Matrix:
N                     0.        0.        0.11923 
H                     0.        0.93719  -0.27819 
H                    -0.81163  -0.46859  -0.27819 
H                     0.81163  -0.46859  -0.27819 

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          7           0        0.000000    0.000000    0.119226
     2          1           0        0.000000    0.937187   -0.278193
     3          1           0       -0.811628   -0.468594   -0.278193
     4          1           0        0.811628   -0.468594   -0.278193
---------------------------------------------------------------------
                   Distance matrix (angstroms):
                   1          2          3          4
    1  N    0.000000
    2  H    1.017969   0.000000
    3  H    1.017970   1.623256   0.000000
    4  H    1.017970   1.623256   1.623256   0.000000
Symmetry turned off by external request.
Stoichiometry    H3N
Framework group  C3[C3(N),X(H3)]
Deg. of freedom     2
Full point group                 C3      NOp   3
Rotational constants (GHZ):    293.7353339    293.7353122    190.3084177
Standard basis: 6-31G(d,p) (6D, 7F)
Integral buffers will be    131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
   30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
    5 alpha electrons        5 beta electrons
      nuclear repulsion energy        11.8945483724 Hartrees.
NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis=    30 RedAO= T  NBF=    30
NBsUse=    30 1.00D-06 NBFU=    30
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
        NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
        Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
        NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
        I1Cent=           4 NGrid=           0.
Symmetry not used in FoFCou.
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 ints in memory in canonical form, NReq=1020743.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RB3LYP) =  -56.5577685611     A.U. after   10 cycles
            Convg  =    0.3790D-09             -V/T =  2.0091
Range of M.O.s used for correlation:     1    30
NBasis=    30 NAE=     5 NBE=     5 NFC=     0 NFV=     0
NROrb=     30 NOA=     5 NOB=     5 NVA=    25 NVB=    25
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=2.
Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file   721 does not exist.
End of G2Drv Frequency-dependent properties file   722 does not exist.
         IDoAtm=1111
         Differentiating once with respect to electric field.
               with respect to dipole field.
         Differentiating once with respect to nuclear coordinates.
         Keep R1 ints in memory in canonical form, NReq=929672.
         There are    15 degrees of freedom in the 1st order CPHF.  IDoFFX=5.
    12 vectors produced by pass  0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.32D+00.
AX will form    12 AO Fock derivatives at one time.
    12 vectors produced by pass  1 Test12= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01.
    12 vectors produced by pass  2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02.
    12 vectors produced by pass  3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.91D-04.
    11 vectors produced by pass  4 Test12= 8.33D-16 6.67D-09 XBig12= 3.57D-10 1.05D-05.
     4 vectors produced by pass  5 Test12= 8.33D-16 6.67D-09 XBig12= 9.33D-14 1.21D-07.
Inverted reduced A of dimension    63 with in-core refinement.
Isotropic polarizability for W=    0.000000        8.57 Bohr**3.
End of Minotr Frequency-dependent properties file   721 does not exist.
End of Minotr Frequency-dependent properties file   722 does not exist.
**********************************************************************
           Population analysis using the SCF density.
**********************************************************************
Alpha  occ. eigenvalues --  -14.30568  -0.84466  -0.45030  -0.45030  -0.25317
Alpha virt. eigenvalues --    0.07985   0.16923   0.16923   0.67851   0.67852
Alpha virt. eigenvalues --    0.71437   0.87556   0.87556   0.88553   1.13371
Alpha virt. eigenvalues --    1.41879   1.41879   1.83053   2.09377   2.24220
Alpha virt. eigenvalues --    2.24220   2.34642   2.34643   2.79254   2.95071
Alpha virt. eigenvalues --    2.95071   3.19855   3.42896   3.42896   3.90462
         Condensed to atoms (all electrons):
             1          2          3          4
    1  N    6.703102   0.337978   0.337979   0.337979
    2  H    0.337978   0.487746  -0.032368  -0.032368
    3  H    0.337979  -0.032368   0.487746  -0.032369
    4  H    0.337979  -0.032368  -0.032369   0.487746
Mulliken atomic charges:
             1
    1  N   -0.717037
    2  H    0.239013
    3  H    0.239012
    4  H    0.239012
Sum of Mulliken atomic charges =   0.00000
Mulliken charges with hydrogens summed into heavy atoms:
             1
    1  N    0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
APT atomic charges:
             1
    1  N   -0.391071
    2  H    0.130355
    3  H    0.130358
    4  H    0.130358
Sum of APT charges=   0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
             1
    1  N    0.000000
    2  H    0.000000
    3  H    0.000000
    4  H    0.000000
Sum of APT charges=   0.00000
Electronic spatial extent (au):  <R**2>=             26.2372
Charge=              0.0000 electrons
Dipole moment (field-independent basis, Debye):
   X=              0.0000    Y=              0.0000    Z=             -1.8464  Tot=              1.8464
Quadrupole moment (field-independent basis, Debye-Ang):
  XX=             -6.1590   YY=             -6.1590   ZZ=             -8.7225
  XY=              0.0000   XZ=              0.0000   YZ=              0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
  XX=              0.8545   YY=              0.8545   ZZ=             -1.7090
  XY=              0.0000   XZ=              0.0000   YZ=              0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
 XXX=              0.0000  YYY=              0.7689  ZZZ=             -1.6140  XYY=              0.0000
 XXY=             -0.7689  XXZ=             -0.8495  XZZ=              0.0000  YZZ=              0.0000
 YYZ=             -0.8495  XYZ=              0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=             -9.7161 YYYY=             -9.7161 ZZZZ=             -9.7129 XXXY=              0.0000
XXXZ=              0.0000 YYYX=              0.0000 YYYZ=             -0.3115 ZZZX=              0.0000
ZZZY=              0.0000 XXYY=             -3.2387 XXZZ=             -3.2735 YYZZ=             -3.2735
XXYZ=              0.3115 YYXZ=              0.0000 ZZXY=              0.0000
N-N= 1.189454837239D+01 E-N=-1.556686459176D+02  KE= 5.604585232183D+01
 Exact polarizability:   9.827   0.000   9.827   0.000   0.000   6.067
Approx polarizability:  11.922   0.000  11.922   0.000   0.000   7.116
Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies ---  -30.6481   -0.0011    0.0014    0.0016   15.3875   26.8843
Low frequencies --- 1089.5103 1694.1140 1694.1752
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 --  1089.5103              1694.1140              1694.1752
Red. masses --     1.1800                 1.0644                 1.0644
Frc consts  --     0.8253                 1.7999                 1.8001
IR Inten    --   145.4487                13.5565                13.5568
 Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
    1   7     0.00   0.00   0.12    -0.07   0.00   0.00     0.00   0.07   0.00
    2   1     0.00  -0.21  -0.53     0.76   0.00   0.00     0.00   0.15   0.26
    3   1     0.18   0.11  -0.53     0.08  -0.39   0.22     0.39  -0.53  -0.13
    4   1    -0.18   0.11  -0.53     0.08   0.39  -0.22    -0.39  -0.53  -0.13
                    4                      5                      6
                    A                      A                      A
Frequencies --  3461.0630              3589.5332              3589.5580
Red. masses --     1.0272                 1.0883                 1.0883
Frc consts  --     7.2500                 8.2622                 8.2623
IR Inten    --     1.0589                 0.2701                 0.2702
 Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
    1   7     0.00   0.00   0.04     0.00   0.08   0.00     0.08   0.00   0.00
    2   1     0.00   0.55  -0.18     0.00  -0.75   0.31     0.02   0.00   0.00
    3   1    -0.47  -0.27  -0.18    -0.34  -0.17  -0.15    -0.56  -0.34  -0.27
    4   1     0.47  -0.27  -0.18     0.34  -0.17  -0.15    -0.56   0.34   0.27
-------------------
- Thermochemistry -
-------------------
Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
Atom     1 has atomic number  7 and mass  14.00307
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:    17.02655 amu.
Principal axes and moments of inertia in atomic units:
                          1         2         3
    Eigenvalues --     6.14411   6.14411   9.48324
          X            0.00000   1.00000   0.00000
          Y            1.00000   0.00000   0.00000
          Z            0.00000   0.00000   1.00000
This molecule is an oblate symmetric top.
Rotational symmetry number  3.
Rotational temperatures (Kelvin)     14.09706    14.09705     9.13335
Rotational constants (GHZ):         293.73533   293.73531   190.30842
Zero-point vibrational energy      90425.4 (Joules/Mol)
                                  21.61220 (Kcal/Mol)
Vibrational temperatures:   1567.56  2437.45  2437.54  4979.69  5164.53
         (Kelvin)           5164.57

Zero-point correction=                           0.034441 (Hartree/Particle)
Thermal correction to Energy=                    0.037304
Thermal correction to Enthalpy=                  0.038248
Thermal correction to Gibbs Free Energy=         0.016402
Sum of electronic and zero-point Energies=            -56.523327
Sum of electronic and thermal Energies=               -56.520464
Sum of electronic and thermal Enthalpies=             -56.519520
Sum of electronic and thermal Free Energies=          -56.541366

                    E (Thermal)             CV                S
                     KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
Total                   23.409              6.326             45.979
Electronic               0.000              0.000              0.000
Translational            0.889              2.981             34.441
Rotational               0.889              2.981             11.463
Vibrational             21.631              0.364              0.075
                      Q            Log10(Q)             Ln(Q)
Total Bot       0.285421D-07         -7.544514        -17.371885
Total V=0       0.198299D+09          8.297320         19.105285
Vib (Bot)       0.144770D-15        -15.839321        -36.471385
Vib (V=0)       0.100580D+01          0.002512          0.005784
Electronic      0.100000D+01          0.000000          0.000000
Translational   0.276150D+07          6.441145         14.831285
Rotational      0.713941D+02          1.853662          4.268215
-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
     1        7           0.000000000    0.000006196   -0.000000689
     2        1           0.000000000   -0.000008214   -0.000003129
     3        1           0.000004241    0.000001009    0.000001909
     4        1          -0.000004241    0.000001009    0.000001909
-------------------------------------------------------------------
Cartesian Forces:  Max     0.000008214 RMS     0.000003668
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           0.63150
          Y1           0.00000   0.63145
          Z1           0.00000   0.00001   0.22811
          X2          -0.06041   0.00000   0.00000   0.05986
          Y2           0.00000  -0.36057   0.11891   0.00000   0.39652
          Z2           0.00000   0.17857  -0.07603   0.00000  -0.14160
          X3          -0.28555  -0.12999  -0.10298   0.00028   0.00278
          Y3          -0.13000  -0.13544  -0.05946  -0.03438  -0.01798
          Z3          -0.15461  -0.08929  -0.07604   0.01479   0.01134
          X4          -0.28555   0.12999   0.10298   0.00028  -0.00278
          Y4           0.13000  -0.13544  -0.05946   0.03438  -0.01798
          Z4           0.15461  -0.08929  -0.07604  -0.01479   0.01134
                         Z2        X3        Y3        Z3        X4
          Z2           0.07581
          X3          -0.00243   0.31236
          Y3          -0.01848   0.14579   0.14402
          Z3           0.00011   0.12262   0.07080   0.07583
          X4           0.00243  -0.02709   0.01858   0.01721   0.31236
          Y4          -0.01848  -0.01858   0.00940   0.00714  -0.14579
          Z4           0.00011  -0.01721   0.00714   0.00010  -0.12262
                         Y4        Z4
          Y4           0.14402
          Z4           0.07080   0.07583
ITU=  0
    Eigenvalues ---    0.09783   0.13744   0.13745   0.55422   0.86370
    Eigenvalues ---    0.86371
Angle between quadratic step and forces=  54.54 degrees.
Linear search not attempted -- first point.
TrRot=  0.000000  0.000001  0.000007  0.000000  0.000000  0.000000
Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                (Linear)    (Quad)   (Total)
   X1        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   Y1        0.00000   0.00001   0.00000   0.00000   0.00000   0.00000
   Z1        0.22530   0.00000   0.00000   0.00002   0.00002   0.22533
   X2        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   Y2        1.77103  -0.00001   0.00000  -0.00002  -0.00002   1.77100
   Z2       -0.52571   0.00000   0.00000  -0.00001  -0.00001  -0.52571
   X3       -1.53375   0.00000   0.00000   0.00002   0.00002  -1.53373
   Y3       -0.88551   0.00000   0.00000   0.00001   0.00001  -0.88550
   Z3       -0.52571   0.00000   0.00000  -0.00002  -0.00001  -0.52572
   X4        1.53375   0.00000   0.00000  -0.00002  -0.00002   1.53373
   Y4       -0.88551   0.00000   0.00000   0.00001   0.00001  -0.88550
   Z4       -0.52571   0.00000   0.00000  -0.00002  -0.00001  -0.52572
        Item               Value     Threshold  Converged?
Maximum Force            0.000008     0.000450     YES
RMS     Force            0.000004     0.000300     YES
Maximum Displacement     0.000025     0.001800     YES
RMS     Displacement     0.000014     0.001200     YES
Predicted change in Energy=-1.905150D-10
Optimization completed.
   -- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1|UNPC-CHWS-132|Freq|RB3LYP|6-31G(d,p)|H3N1|KA1510|22-Feb-2013|0||# 
freq b3lyp/6-31g(d,p) geom=connectivity nosymm||NH3 Frequency||0,1|N,0
.,0.,0.119226|H,0.,0.937187,-0.278193|H,-0.811628,-0.468594,-0.278193|
H,0.811628,-0.468594,-0.278193||Version=EM64W-G09RevC.01|HF=-56.557768
6|RMSD=3.790e-010|RMSF=3.668e-006|ZeroPoint=0.0344412|Thermal=0.037304
1|Dipole=0.,-0.0000001,-0.7264246|DipoleDeriv=-0.3088454,0.,0.,0.,-0.3
088472,-0.0000074,0.,0.0000008,-0.5555211,0.1613204,0.,0.,0.,0.0445777
,0.0937731,0.,0.1861282,0.1851656,0.0737625,-0.0505501,-0.0812115,-0.0
505504,0.1321347,-0.0468829,-0.161195,-0.0930645,0.1851777,0.0737625,0
.0505501,0.0812115,0.0505504,0.1321347,-0.0468829,0.161195,-0.0930645,
0.1851777|Polar=9.8267851,0.,9.8267197,0.,0.0000344,6.0672419|PG=C03 [
C3(N1),X(H3)]|NImag=0||0.63149877,0.,0.63145384,0.,0.00000630,0.228111
02,-0.06040747,0.,0.,0.05985553,0.,-0.36057151,0.11891359,0.,0.3965249
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HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS.
 -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875
Job cpu time:  0 days  0 hours  0 minutes 10.0 seconds.
File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
Normal termination of Gaussian 09 at Fri Feb 22 15:38:56 2013.