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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 6,0.,0.17856927,-0.07602958,0.,-0.14160303,0.07580868,-0.28554565,-0.1 2998624,-0.10298189,0.00027597,0.00277810,-0.00242565,0.31236150,-0.13 000024,-0.13544117,-0.05945995,-0.03437724,-0.01797673,-0.01848312,0.1 4579281,0.14402153,-0.15461499,-0.08928779,-0.07604072,0.01478645,0.01 134472,0.00011045,0.12261804,0.07080034,0.07582727,-0.28554565,0.12998 624,0.10298189,0.00027597,-0.00277810,0.00242565,-0.02709182,0.0185846 7,0.01721050,0.31236150,0.13000024,-0.13544117,-0.05945995,0.03437724, -0.01797673,-0.01848312,-0.01858467,0.00939637,0.00714272,-0.14579281, 0.14402153,0.15461499,-0.08928779,-0.07604072,-0.01478645,0.01134472,0 .00011045,-0.01721050,0.00714272,0.00010300,-0.12261804,0.07080034,0.0 7582727||0.,-0.00000620,0.00000069,0.,0.00000821,0.00000313,-0.0000042 4,-0.00000101,-0.00000191,0.00000424,-0.00000101,-0.00000191|||@
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.