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Running Job 1 of 1 water_ir.in
qchem water_ir.in_2684.0 /home/eric/scratch/qchem/qchem2684/ 1
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014).
Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin,
T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard,
M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III,
P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin,
G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst,
K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen,
S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen,
R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi,
L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes,
M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein,
Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim,
Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk,
C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko,
C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar,
S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer,
N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill,
J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk,
D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada,
S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su,
A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang,
M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi,
S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao,
B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer,
W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt,
H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley,
J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney,
C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld,
V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis,
J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata,
G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek,
A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair,
D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz,
N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang
Q-Chem 4.2.0 for Intel X86 Linux
Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser).
http://arma.sourceforge.net/
Q-Chem begins on Sun Jul 6 12:48:36 2014
Host:
0
Scratch files written to /home/eric/scratch/qchem/qchem2684//
May1314 814_zgan -1
Finally everything over in PARseQInput
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
Water, frequencies (analytic), RB3LYP/STO-3G
$end
$rem
jobtype = freq
method = b3lyp
basis = sto-3g
$end
$molecule
0 1
O
H 1 R1
H 1 R1 2 A1
R1=0.99
A1=106.0
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 O 0.0000000000 0.0000000000 0.1191593746
2 H -0.7906491549 0.0000000000 -0.4766374983
3 H 0.7906491549 0.0000000000 -0.4766374983
----------------------------------------------------------------
Molecular Point Group C2v NOp = 4
Largest Abelian Subgroup C2v NOp = 4
Nuclear Repulsion Energy = 8.8870062630 hartrees
There are 5 alpha and 5 beta electrons
Requested basis set is STO-3G
There are 4 shells and 7 basis functions
Total QAlloc Memory Limit 2000 MB
Mega-Array Size 77 MB
MEM_STATIC part 62 MB
Distance Matrix (Angstroms)
O ( 1) H ( 2)
H ( 2) 0.990000
H ( 3) 0.990000 1.581298
A cutoff of 1.0D-11 yielded 10 shell pairs
There are 34 function pairs
Smallest overlap matrix eigenvalue = 3.64E-01
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
A restricted hybrid HF-DFT SCF calculation will be
performed using Pulay DIIS extrapolation
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
Correlation: 0.8100 LYP + 0.1900 VWN1RPA
Using SG-1 standard quadrature grid
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -75.1755247697 3.78E-01
2 -75.2913289489 5.40E-02
3 -75.3034824899 4.19E-02
4 -75.3178464281 2.41E-04
5 -75.3178467246 2.84E-05
6 -75.3178467144 1.23E-06
7 -75.3178467040 2.01E-08
8 -75.3178467000 6.72E-10 Convergence criterion met
---------------------------------------
SCF time: CPU 0.10 s wall 0.10 s
SCF energy in the final basis set = -75.3178467000
Total energy in the final basis set = -75.3178467000
Analysis of SCF Wavefunction
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Restricted
-- Occupied --
-18.837 -0.919 -0.433 -0.229 -0.142
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.324 0.441
4 A1 2 B1
Beta MOs, Restricted
-- Occupied --
-18.837 -0.919 -0.433 -0.229 -0.142
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.324 0.441
4 A1 2 B1
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 O -0.340765
2 H 0.170382
3 H 0.170382
----------------------------------------
Sum of atomic charges = 0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z -1.6167
Tot 1.6167
Quadrupole Moments (Debye-Ang)
XX -4.3198 XY 0.0000 YY -6.1259
XZ 0.0000 YZ 0.0000 ZZ -5.4148
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY 0.0000 XXZ -0.5574 XYZ 0.0000
YYZ 0.0235 XZZ 0.0000 YZZ 0.0000
ZZZ -0.0969
Hexadecapole Moments (Debye-Ang^3)
XXXX -6.8771 XXXY 0.0000 XXYY -1.8643
XYYY 0.0000 YYYY -3.2662 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -1.7671 XYZZ 0.0000 YYZZ -1.4153
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -5.0125
-----------------------------------------------------------------
Calculating MO derivatives via CPSCF
OV_DIM: Setting MaxSz = 10
OV_DIM: Setting MaxSpc = 10
1 10 2 0.005074 0.004354
2 12 0 0.000000 0.000000 Roots Converged
Calculating analytic Hessian of the SCF energy
Polarizability Matrix (a.u.)
1 2 3
1 -5.5854984 0.0000000 -0.0000000
2 0.0000000 -0.0409346 -0.0000000
3 -0.0000000 -0.0000000 -2.3246756
Direct stationary perturbation theory relativistic correction:
rels = 0.028900895072
relv = -0.096847963521
rel2e = 0.029703399653
E_rel = -0.038243668796
Hessian of the SCF Energy
1 2 3 4 5 6
1 0.7920702 0.0000000 -0.0000000 -0.3960351 -0.0000000 -0.3210686
2 0.0000000 -0.0601381 0.0000000 -0.0000000 0.0300691 -0.0000000
3 -0.0000000 0.0000000 0.5151325 -0.2058185 -0.0000000 -0.2575663
4 -0.3960351 -0.0000000 -0.2058185 0.4148874 0.0000000 0.2634436
5 -0.0000000 0.0300691 -0.0000000 0.0000000 -0.0194027 0.0000000
6 -0.3210686 -0.0000000 -0.2575663 0.2634436 0.0000000 0.2453350
7 -0.3960351 0.0000000 0.2058185 -0.0188523 0.0000000 0.0576250
8 0.0000000 0.0300691 -0.0000000 -0.0000000 -0.0106664 0.0000000
9 0.3210686 -0.0000000 -0.2575663 -0.0576250 0.0000000 0.0122312
7 8 9
1 -0.3960351 0.0000000 0.3210686
2 0.0000000 0.0300691 -0.0000000
3 0.2058185 -0.0000000 -0.2575663
4 -0.0188523 -0.0000000 -0.0576250
5 0.0000000 -0.0106664 0.0000000
6 0.0576250 0.0000000 0.0122312
7 0.4148874 -0.0000000 -0.2634436
8 -0.0000000 -0.0194027 0.0000000
9 -0.2634436 0.0000000 0.2453350
Gradient time: CPU 0.41 s wall 0.78 s
**********************************************************************
** **
** VIBRATIONAL ANALYSIS **
** -------------------- **
** **
** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES **
** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) **
** INFRARED INTENSITIES (KM/MOL) **
** **
**********************************************************************
Mode: 1 2 3
Frequency: 1860.10 3939.13 4272.66
Force Cnst: 2.2064 9.5583 11.6524
Red. Mass: 1.0823 1.0455 1.0833
IR Active: YES YES YES
IR Intens: 5.911 61.120 36.761
Raman Active: YES YES YES
X Y Z X Y Z X Y Z
O 0.000 0.000 -0.070 0.000 0.000 0.050 -0.071 0.000 0.000
H -0.430 0.000 0.559 -0.583 0.000 -0.398 0.563 0.000 0.424
H 0.430 0.000 0.559 0.583 0.000 -0.398 0.563 0.000 -0.424
TransDip 0.000 0.000 0.078 0.000 0.000 0.250 -0.194 0.000 0.000
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
This Molecule has 0 Imaginary Frequencies
Zero point vibrational energy: 14.398 kcal/mol
Atom 1 Element O Has Mass 15.99491
Atom 2 Element H Has Mass 1.00783
Atom 3 Element H Has Mass 1.00783
Molecular Mass: 18.010570 amu
Principal axes and moments of inertia in amu*Bohr^2:
1 2 3
Eigenvalues -- 2.26916 4.49969 6.76885
X 1.00000 0.00000 0.00000
Y 0.00000 0.00000 1.00000
Z 0.00000 1.00000 0.00000
Rotational Symmetry Number is 2
The Molecule is an Asymmetric Top
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.889 kcal/mol
Vibrational Enthalpy: 14.399 kcal/mol
gas constant (RT): 0.592 kcal/mol
Translational Entropy: 34.608 cal/mol.K
Rotational Entropy: 10.634 cal/mol.K
Vibrational Entropy: 0.003 cal/mol.K
Total Enthalpy: 16.769 kcal/mol
Total Entropy: 45.245 cal/mol.K
Archival summary:
1\1\gold\FREQ\ProcedureUnspecified\STO-3G\12\eric\SunJul612:48:372014SunJul612:48:372014\0\\#,FREQ,ProcedureUnspecified,STO-3G,\\0,1\O\H,1,0.99\H,1,0.99,2,106\\\@
Total job time: 0.93s(wall), 0.53s(cpu)
Sun Jul 6 12:48:37 2014
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
|
