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Running Job 1 of 1 water_ccsd.in
qchem water_ccsd.in_3629.0 /home/eric/scratch/qchem/qchem3629/ 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 12:54:24 2014
Host:
0
Scratch files written to /home/eric/scratch/qchem/qchem3629//
May1314 814_zgan -1
Finally everything over in PARseQInput
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
Water, single point, RCCSD/STO-3G
$end
$rem
method = ccsd
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 memory of 1801MB is distributed as follows:
QALLOC including MEM_STATIC uses 1301MB
MEM_STATIC is set to 301MB
CCMAN JOB total memory use is 1500MB
Warning: actual memory use might exceed 1801MB
Total QAlloc Memory Limit 1301 MB
Mega-Array Size 295 MB
MEM_STATIC part 301 MB
Distance Matrix (Angstroms)
O ( 1) H ( 2)
H ( 2) 0.990000
H ( 3) 0.990000 1.581298
A cutoff of 1.0D-14 yielded 10 shell pairs
There are 34 function pairs
Smallest overlap matrix eigenvalue = 3.64E-01
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000002 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
A restricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -74.6004034219 3.98E-01
2 -74.9231294862 6.68E-02
3 -74.9638278706 8.22E-03
4 -74.9643050866 1.60E-03
5 -74.9643287511 2.83E-05
6 -74.9643287654 8.23E-06
7 -74.9643287668 1.04E-07
8 -74.9643287668 5.45E-11 Convergence criterion met
---------------------------------------
SCF time: CPU 0.01 s wall 0.01 s
SCF energy in the final basis set = -74.9643287668
Total energy in the final basis set = -74.9643287668
------------------------------------------------------------------------------
CCMAN2: suite of methods based on coupled cluster
and equation of motion theories.
Components:
* libvmm-1.2-release
by Evgeny Epifanovsky, Ilya Kaliman.
* libtensor-2.3-release
by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer.
* libcc-2.3-release
by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev,
Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov,
Matthew Goldey, Alec White, Thomas Jagau.
CCMAN original authors:
Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
Edward F. C. Byrd (2000)
Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
Ana-Maria C. Cristian (2003)
Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
Prashant Manohar (2009)
------------------------------------------------------------------------------
Calculation will run on 1 core with 1500MB of RAM.
Alpha MOs, Restricted
-- Occupied --
-20.244 -1.251 -0.603 -0.445 -0.388
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.571 0.709
4 A1 2 B1
Beta MOs, Restricted
-- Occupied --
-20.244 -1.251 -0.603 -0.445 -0.388
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.571 0.709
4 A1 2 B1
Occupation and symmetry of molecular orbitals
Point group: C2v (4 irreducible representations).
A1 A2 B1 B2 All
----------------------------------------------------
All molecular orbitals:
- Alpha 4 0 2 1 7
- Beta 4 0 2 1 7
----------------------------------------------------
Alpha orbitals:
- Frozen occupied 0 0 0 0 0
- Active occupied 3 0 1 1 5
- Active virtual 1 0 1 0 2
- Frozen virtual 0 0 0 0 0
----------------------------------------------------
Beta orbitals:
- Frozen occupied 0 0 0 0 0
- Active occupied 3 0 1 1 5
- Active virtual 1 0 1 0 2
- Frozen virtual 0 0 0 0 0
----------------------------------------------------
Import integrals: CPU 0.00 s wall 0.00 s
Import integrals: CPU 0.00 s wall 0.00 s
MP2 amplitudes: CPU 0.00 s wall 0.00 s
CCSD T amplitudes will be solved using DIIS.
Start Size MaxIter EConv TConv
3 7 100 1.0e-06 0.00010
------------------------------------------------------------------------------
Energy (a.u.) Ediff Tdiff Comment
------------------------------------------------------------------------------
-75.00237871
1 -75.01257598 1.02e-02 1.70e-01
2 -75.01580855 3.23e-03 4.50e-02
3 -75.01696959 1.16e-03 1.58e-02
4 -75.01772811 7.59e-04 9.90e-03 Switched to DIIS steps.
5 -75.01775493 2.68e-05 1.20e-03
6 -75.01775820 3.27e-06 3.00e-04
7 -75.01775808 1.14e-07 1.80e-05
------------------------------------------------------------------------------
-75.01775808 CCSD T converged.
SCF energy = -74.96432877
MP2 energy = -75.00237871
CCSD correlation energy = -0.05342932
CCSD total energy = -75.01775808
CCSD T1^2 = 0.0005 T2^2 = 0.0303. Leading amplitudes:
Amplitude Orbitals with energies
-0.0154 3 (A1) A -> 4 (A1) A
-0.4455 0.5707
-0.0154 3 (A1) B -> 4 (A1) B
-0.4455 0.5707
-0.0031 1 (B1) A -> 2 (B1) A
-0.6032 0.7086
-0.0031 1 (B1) B -> 2 (B1) B
-0.6032 0.7086
Amplitude Orbitals with energies
-0.0818 1 (B1) A 1 (B1) B -> 2 (B1) A 2 (B1) B
-0.6032 -0.6032 0.7086 0.7086
0.0818 1 (B1) A 1 (B1) B -> 2 (B1) B 2 (B1) A
-0.6032 -0.6032 0.7086 0.7086
0.0818 1 (B1) B 1 (B1) A -> 2 (B1) A 2 (B1) B
-0.6032 -0.6032 0.7086 0.7086
-0.0818 1 (B1) B 1 (B1) A -> 2 (B1) B 2 (B1) A
-0.6032 -0.6032 0.7086 0.7086
CCSD calculation: CPU 0.36 s wall 0.42 s
Total ccman2 time: CPU 0.74 s wall 0.79 s
Analysis of SCF Wavefunction
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Restricted
-- Occupied --
-20.244 -1.251 -0.603 -0.445 -0.388
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.571 0.709
4 A1 2 B1
Beta MOs, Restricted
-- Occupied --
-20.244 -1.251 -0.603 -0.445 -0.388
1 A1 2 A1 1 B1 3 A1 1 B2
-- Virtual --
0.571 0.709
4 A1 2 B1
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 O -0.339214
2 H 0.169607
3 H 0.169607
----------------------------------------
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 -1.6735
Tot 1.6735
Quadrupole Moments (Debye-Ang)
XX -4.2950 XY 0.0000 YY -6.1213
XZ 0.0000 YZ 0.0000 ZZ -5.4175
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY 0.0000 XXZ -0.5848 XYZ 0.0000
YYZ 0.0136 XZZ 0.0000 YZZ 0.0000
ZZZ -0.1457
Hexadecapole Moments (Debye-Ang^3)
XXXX -6.8264 XXXY 0.0000 XXYY -1.8585
XYYY 0.0000 YYYY -3.2614 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -1.7504 XYZZ 0.0000 YYZZ -1.4123
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -4.9965
-----------------------------------------------------------------
Archival summary:
1\1\gold\SP\ProcedureUnspecified\STO-3G\12\eric\SunJul612:54:242014SunJul612:54:242014\0\\#,ProcedureUnspecified,STO-3G,\\0,1\O\H,1,0.99\H,1,0.99,2,106\\HF=-74.9643288\\@
Total job time: 0.87s(wall), 0.82s(cpu)
Sun Jul 6 12:54:24 2014
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
|
