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HvD: Adding a test case with a not entirely trivial number

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of electrons.
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Huub Van Dam 2017-05-30 02:18:55 +00:00
parent 7a64a8addc
commit 7c3cb02dda
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15
QA/tests/wfn1_be/scf_be.nw Normal file
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echo
start wfn1_be_dat
geometry
be 0 0 0
end
basis
* library 6-31g
end
dft
xc hfexch
end
task dft energy

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QA/tests/wfn1_be/scf_be.out Normal file
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argument 1 = scf_be.nw
============================== echo of input deck ==============================
echo
start wfn1_be_dat
geometry
be 0 0 0
end
basis
* library 6-31g
end
dft
xc hfexch
end
task dft energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = 10-4-27-60.user.vpn.bnl.local
program = ../../../bin/MACX64/nwchem
date = Mon May 29 22:15:57 2017
compiled = Mon_May_29_21:56:35_2017
source = /Users/vandam/nwchem-wfn1-dev
nwchem branch = Development
nwchem revision = 28658
ga revision = 10724
input = scf_be.nw
prefix = wfn1_be_dat.
data base = ./wfn1_be_dat.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 13107196 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 be 4.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
be 9.012180
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
be 0.00000000 0.00000000 0.00000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-31g on all atoms
xc_inp: hfexch multiplicative factor not found.
NWChem DFT Module
-----------------
Basis "ao basis" -> "ao basis" (cartesian)
-----
be (Beryllium)
--------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.26458570E+03 0.001945
1 S 1.89936810E+02 0.014835
1 S 4.31590890E+01 0.072091
1 S 1.20986630E+01 0.237154
1 S 3.80632320E+00 0.469199
1 S 1.27289030E+00 0.356520
2 S 3.19646310E+00 -0.112649
2 S 7.47813300E-01 -0.229506
2 S 2.19966300E-01 1.186917
3 P 3.19646310E+00 0.055980
3 P 7.47813300E-01 0.261551
3 P 2.19966300E-01 0.793972
4 S 8.23099000E-02 1.000000
5 P 8.23099000E-02 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
be 6-31g 5 9 3s2p
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
be 6-31g 5 9 3s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 4
Alpha electrons : 2
Beta electrons : 2
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 9
number of shells: 5
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Hartree-Fock (Exact) Exchange 1.000
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -14.56676403
Non-variational initial energy
------------------------------
Total energy = -14.566764
1-e energy = -19.117157
2-e energy = 4.550393
HOMO = -0.301295
LUMO = 0.082435
Initial wavefunction
global array: alpha evecs[1:9,1:9], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 -0.99800 -0.22266 -0.00000 -0.00000 0.00000 0.00339
2 -0.01614 0.28877 0.00000 -0.00000 0.00000 2.01724
3 0.00000 0.00000 0.00321 -0.00013 0.26413 0.00000
4 -0.00000 -0.00000 0.26412 0.00246 -0.00321 0.00000
5 0.00000 0.00000 -0.00246 0.26414 0.00016 -0.00000
6 0.00548 0.76098 0.00000 0.00000 -0.00000 -1.89832
7 0.00000 0.00000 0.00976 -0.00038 0.80374 -0.00000
8 -0.00000 -0.00000 0.80370 0.00748 -0.00976 -0.00000
9 0.00000 0.00000 -0.00747 0.80376 0.00047 0.00000
7 8 9
----------- ----------- -----------
1 0.00000 0.00000 -0.00000
2 -0.00000 -0.00000 -0.00000
3 1.22865 0.47413 0.08021
4 -0.47864 1.22700 0.07879
5 0.04628 0.10246 -1.31460
6 0.00000 0.00000 0.00000
7 -1.00490 -0.38779 -0.06560
8 0.39147 -1.00355 -0.06444
9 -0.03785 -0.08380 1.07520
Time after variat. SCF: 0.5
Time prior to 1st pass: 0.5
#quartets = 1.200D+02 #integrals = 2.640D+02 #direct = 0.0% #cached =100.0%
Integral file = ./wfn1_be_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 46199
No. of bits per label = 8 No. of bits per value = 64
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.98 12975116
Stack Space remaining (MW): 13.11 13107028
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -14.5667640335 -1.46D+01 3.66D-08 9.74D-15 0.7
Resetting Diis
d= 0,ls=0.0,diis 2 -14.5667640335 -2.66D-14 1.03D-08 4.70D-16 0.7
Total DFT energy = -14.566764033507
One electron energy = -19.117156304246
Coulomb energy = 7.232946363033
Exchange-Corr. energy = -2.682554092294
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 0.000000000000
Total iterative time = 0.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.706891D+00
MO Center= -3.3D-17, -2.7D-17, -5.2D-18, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.997996 1 Be s
Vector 2 Occ=2.000000D+00 E=-3.012954D-01
MO Center= 1.4D-15, -1.3D-16, -5.0D-17, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.760980 1 Be s 2 0.288767 1 Be s
1 -0.222660 1 Be s
Vector 3 Occ=0.000000D+00 E= 8.243534D-02
MO Center= -7.1D-16, 5.3D-16, -4.9D-18, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.644488 1 Be px 8 -0.480318 1 Be py
3 0.211798 1 Be px 4 -0.157847 1 Be py
Vector 4 Occ=0.000000D+00 E= 8.243534D-02
MO Center= -3.3D-16, -4.4D-16, 2.7D-18, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.644477 1 Be py 7 0.480337 1 Be px
4 0.211795 1 Be py 3 0.157853 1 Be px
Vector 5 Occ=0.000000D+00 E= 8.243534D-02
MO Center= -9.9D-20, 4.7D-19, 6.5D-17, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.803775 1 Be pz 5 0.264145 1 Be pz
Vector 6 Occ=0.000000D+00 E= 4.397543D-01
MO Center= 4.5D-14, 2.2D-14, -2.3D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 2.017245 1 Be s 6 -1.898320 1 Be s
Vector 7 Occ=0.000000D+00 E= 4.649310D-01
MO Center= -1.1D-14, -3.3D-14, 2.3D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.253271 1 Be py 8 -1.025036 1 Be py
3 0.402866 1 Be px 7 -0.329499 1 Be px
5 -0.088513 1 Be pz 9 0.072394 1 Be pz
Vector 8 Occ=0.000000D+00 E= 4.649310D-01
MO Center= -3.5D-14, 1.1D-14, -1.6D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.256207 1 Be px 7 -1.027437 1 Be px
4 -0.403402 1 Be py 8 0.329938 1 Be py
Vector 9 Occ=0.000000D+00 E= 4.649310D-01
MO Center= -1.2D-18, -4.9D-18, -7.5D-17, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.316417 1 Be pz 9 -1.076683 1 Be pz
4 0.086038 1 Be py 8 -0.070369 1 Be py
Parallel integral file used 1 records with 0 large values
Task times cpu: 0.5s wall: 0.5s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 70 70 251 194 34 0 0 62
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 7.45e+04 3.75e+04 2.20e+04 0.00e+00 0.00e+00 4.96e+02
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 23328 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 19 19
current total bytes 0 0
maximum total bytes 1056664 22509992
maximum total K-bytes 1057 22510
maximum total M-bytes 2 23
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 0.7s wall: 0.7s

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QA/tests/wfn1_be/wfn1_be.nw Normal file
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echo
start wfn1_be_dat
geometry
be 0 0 0
end
basis
# * library 6-31g*
* library 6-31g
end
set wfn1:t_bath 0.0
set wfn1:maxit 200
set wfn1:print_error T
task wfn1 energy
set wfn1:t_bath 0.5
set wfn1:maxit 2000
set wfn1:print_error T
task wfn1 energy

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QA/tests/wfn1_be/wfn1_be.out Normal file
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argument 1 = wfn1_be.nw
============================== echo of input deck ==============================
echo
start wfn1_be_dat
geometry
be 0 0 0
end
basis
# * library 6-31g*
* library 6-31g
end
set wfn1:t_bath 0.0
set wfn1:maxit 200
set wfn1:print_error T
task wfn1 energy
set wfn1:t_bath 0.5
set wfn1:maxit 2000
set wfn1:print_error T
task wfn1 energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = 10-4-27-60.user.vpn.bnl.local
program = ../../../bin/MACX64/nwchem
date = Mon May 29 22:14:52 2017
compiled = Mon_May_29_21:56:35_2017
source = /Users/vandam/nwchem-wfn1-dev
nwchem branch = Development
nwchem revision = 28658
ga revision = 10724
input = wfn1_be.nw
prefix = wfn1_be_dat.
data base = ./wfn1_be_dat.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 13107196 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 be 4.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
be 9.012180
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
be 0.00000000 0.00000000 0.00000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-31g on all atoms
NWChem WFN1 Module
------------------
Basis "ao basis" -> "ao basis" (cartesian)
-----
be (Beryllium)
--------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.26458570E+03 0.001945
1 S 1.89936810E+02 0.014835
1 S 4.31590890E+01 0.072091
1 S 1.20986630E+01 0.237154
1 S 3.80632320E+00 0.469199
1 S 1.27289030E+00 0.356520
2 S 3.19646310E+00 -0.112649
2 S 7.47813300E-01 -0.229506
2 S 2.19966300E-01 1.186917
3 P 3.19646310E+00 0.055980
3 P 7.47813300E-01 0.261551
3 P 2.19966300E-01 0.793972
4 S 8.23099000E-02 1.000000
5 P 8.23099000E-02 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
be 6-31g 5 9 3s2p
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -14.56676403
Non-variational initial energy
------------------------------
Total energy = -14.566764
1-e energy = -19.117157
2-e energy = 4.550393
HOMO = -0.301295
LUMO = 0.082435
iteration energy error err Na err Nb err Ca err Cb
--------- ------ ----- ------ ------ ------ ------
1 -14.56671241 2.745703 0.000000 0.000000 1.372851 1.372851
2 -14.56673795 0.903149 0.000000 0.000000 0.451575 0.451575
3 -14.56675838 0.438231 0.000000 0.000000 0.219116 0.219116
4 -14.56676145 0.402538 0.000000 0.000000 0.201269 0.201269
5 -14.56676226 0.364960 0.000000 0.000000 0.182480 0.182480
6 -14.56676307 0.330844 0.000000 0.000000 0.165422 0.165422
7 -14.56676336 0.286977 0.000000 0.000000 0.143488 0.143488
8 -14.56676364 0.250306 0.000000 0.000000 0.125153 0.125153
9 -14.56676375 0.207952 0.000000 0.000000 0.103976 0.103976
10 -14.56676386 0.174889 0.000000 0.000000 0.087444 0.087444
11 -14.56676390 0.139933 0.000000 0.000000 0.069967 0.069967
12 -14.56676395 0.114179 0.000000 0.000000 0.057089 0.057089
13 -14.56676397 0.088747 0.000000 0.000000 0.044374 0.044374
14 -14.56676399 0.070816 0.000000 0.000000 0.035408 0.035408
15 -14.56676400 0.053982 0.000000 0.000000 0.026991 0.026991
16 -14.56676401 0.042444 0.000000 0.000000 0.021222 0.021222
17 -14.56676402 0.031998 0.000000 0.000000 0.015999 0.015999
18 -14.56676402 0.024942 0.000000 0.000000 0.012471 0.012471
19 -14.56676402 0.018717 0.000000 0.000000 0.009359 0.009359
20 -14.56676403 0.014532 0.000000 0.000000 0.007266 0.007266
21 -14.56676403 0.010912 0.000000 0.000000 0.005456 0.005456
22 -14.56676403 0.008475 0.000000 0.000000 0.004237 0.004237
23 -14.56676403 0.006399 0.000000 0.000000 0.003199 0.003199
24 -14.56676403 0.004995 0.000000 0.000000 0.002498 0.002498
25 -14.56676403 0.003816 0.000000 0.000000 0.001908 0.001908
26 -14.56676403 0.003015 0.000000 0.000000 0.001507 0.001507
27 -14.56676403 0.002351 0.000000 0.000000 0.001176 0.001176
28 -14.56676403 0.001900 0.000000 0.000000 0.000950 0.000950
29 -14.56676403 0.001533 0.000000 0.000000 0.000767 0.000767
30 -14.56676403 0.001287 0.000000 0.000000 0.000644 0.000644
31 -14.56676403 0.001096 0.000000 0.000000 0.000548 0.000548
32 -14.56676403 0.000975 0.000000 0.000000 0.000487 0.000487
33 -14.56676403 0.000893 0.000000 0.000000 0.000447 0.000447
34 -14.56676403 0.000857 0.000000 0.000000 0.000428 0.000428
35 -14.56676403 0.000855 0.000000 0.000000 0.000427 0.000427
36 -14.56676403 0.000888 0.000000 0.000000 0.000444 0.000444
37 -14.56676403 0.000962 0.000000 0.000000 0.000481 0.000481
38 -14.56676403 0.001072 0.000000 0.000000 0.000536 0.000536
39 -14.56676403 0.001237 0.000000 0.000000 0.000618 0.000618
40 -14.56676403 0.001452 0.000000 0.000000 0.000726 0.000726
41 -14.56676403 0.001752 0.000000 0.000000 0.000876 0.000876
42 -14.56676403 0.002129 0.000000 0.000000 0.001065 0.001065
43 -14.56676403 0.002641 0.000000 0.000000 0.001320 0.001320
44 -14.56676403 0.003281 0.000000 0.000000 0.001640 0.001640
45 -14.56676403 0.004136 0.000000 0.000000 0.002068 0.002068
46 -14.56676403 0.005205 0.000000 0.000000 0.002603 0.002603
47 -14.56676403 0.006621 0.000000 0.000000 0.003311 0.003311
48 -14.56676403 0.008388 0.000000 0.000000 0.004194 0.004194
49 -14.56676403 0.010709 0.000000 0.000000 0.005355 0.005355
50 -14.56676403 0.013592 0.000000 0.000000 0.006796 0.006796
51 -14.56676403 0.017333 0.000000 0.000000 0.008666 0.008666
52 -14.56676403 0.021949 0.000000 0.000000 0.010974 0.010974
53 -14.56676403 0.027861 0.000000 0.000000 0.013930 0.013930
54 -14.56676403 0.035015 0.000000 0.000000 0.017507 0.017507
55 -14.56676403 0.043982 0.000000 0.000000 0.021991 0.021991
56 -14.56676403 0.054555 0.000000 0.000000 0.027278 0.027278
57 -14.56676403 0.067176 0.000000 0.000000 0.033588 0.033588
58 -14.56676403 0.081889 0.000000 0.000000 0.040945 0.040945
59 -14.56676403 0.098112 0.000000 0.000000 0.049056 0.049056
60 -14.56676403 0.115851 0.000000 0.000000 0.057926 0.057926
61 -14.56676403 0.132907 0.000000 0.000000 0.066454 0.066454
62 -14.56676403 0.151595 0.000000 0.000000 0.075798 0.075798
63 -14.56676403 0.166436 0.000000 0.000000 0.083218 0.083218
64 -14.56676403 0.180080 0.000000 0.000000 0.090040 0.090040
65 -14.56676403 0.189260 0.000000 0.000000 0.094630 0.094630
66 -14.56676403 0.194556 0.000000 0.000000 0.097278 0.097278
67 -14.56676403 0.183772 0.000000 0.000000 0.091886 0.091886
68 -14.56676403 0.189897 0.000000 0.000000 0.094949 0.094949
69 -14.56676403 0.176264 0.000000 0.000000 0.088132 0.088132
70 -14.56676403 0.183653 0.000000 0.000000 0.091827 0.091827
71 -14.56676403 0.167045 0.000000 0.000000 0.083523 0.083523
72 -14.56676403 0.175612 0.000000 0.000000 0.087806 0.087806
73 -14.56676403 0.186538 0.000000 0.000000 0.093269 0.093269
74 -14.56676403 0.193437 0.000000 0.000000 0.096719 0.096719
75 -14.56676403 0.195360 0.000000 0.000000 0.097680 0.097680
76 -14.56676403 0.195395 0.000000 0.000000 0.097697 0.097697
77 -14.56676403 0.193956 0.000000 0.000000 0.096978 0.096978
78 -14.56676403 0.191164 0.000000 0.000000 0.095582 0.095582
79 -14.56676403 0.181963 0.000000 0.000000 0.090981 0.090981
80 -14.56676403 0.145705 0.000000 0.000000 0.072853 0.072853
81 -14.56676403 0.131690 0.000000 0.000000 0.065845 0.065845
82 -14.56676403 0.128525 0.000000 0.000000 0.064262 0.064262
83 -14.56676403 0.117178 0.000000 0.000000 0.058589 0.058589
84 -14.56676403 0.066416 0.000000 0.000000 0.033208 0.033208
85 -14.56676403 0.020662 0.000000 0.000000 0.010331 0.010331
86 -14.56676403 0.017442 0.000000 0.000000 0.008721 0.008721
87 -14.56676403 0.014308 0.000000 0.000000 0.007154 0.007154
88 -14.56676403 0.009154 0.000000 0.000000 0.004577 0.004577
89 -14.56676403 0.007473 0.000000 0.000000 0.003736 0.003736
90 -14.56676403 0.006851 0.000000 0.000000 0.003425 0.003425
91 -14.56676403 0.004753 0.000000 0.000000 0.002377 0.002377
92 -14.56676403 0.004210 0.000000 0.000000 0.002105 0.002105
93 -14.56676403 0.001725 0.000000 0.000000 0.000863 0.000863
94 -14.56676403 0.000134 0.000000 0.000000 0.000067 0.000067
95 -14.56676403 0.000132 0.000000 0.000000 0.000066 0.000066
96 -14.56676403 0.000129 0.000000 0.000000 0.000065 0.000065
97 -14.56676403 0.001371 0.000000 0.000000 0.000685 0.000685
98 -14.56676403 0.001165 0.000000 0.000000 0.000583 0.000583
99 -14.56676403 0.000987 0.000000 0.000000 0.000494 0.000494
100 -14.56676403 0.000847 0.000000 0.000000 0.000424 0.000424
101 -14.56676403 0.000123 0.000000 0.000000 0.000061 0.000061
102 -14.56676403 0.000120 0.000000 0.000000 0.000060 0.000060
103 -14.56676403 0.000117 0.000000 0.000000 0.000059 0.000059
104 -14.56676403 0.005002 0.000000 0.000000 0.002501 0.002501
105 -14.56676403 0.004255 0.000000 0.000000 0.002127 0.002127
106 -14.56676403 0.003626 0.000000 0.000000 0.001813 0.001813
107 -14.56676403 0.003044 0.000000 0.000000 0.001522 0.001522
108 -14.56676403 0.002239 0.000000 0.000000 0.001120 0.001120
109 -14.56676403 0.002163 0.000000 0.000000 0.001082 0.001082
110 -14.56676403 0.001793 0.000000 0.000000 0.000896 0.000896
111 -14.56676403 0.001540 0.000000 0.000000 0.000770 0.000770
112 -14.56676403 0.000566 0.000000 0.000000 0.000283 0.000283
113 -14.56676403 0.000542 0.000000 0.000000 0.000271 0.000271
114 -14.56676403 0.000517 0.000000 0.000000 0.000259 0.000259
115 -14.56676403 0.000509 0.000000 0.000000 0.000254 0.000254
116 -14.56676403 0.005616 0.000000 0.000000 0.002808 0.002808
117 -14.56676403 0.004797 0.000000 0.000000 0.002398 0.002398
118 -14.56676403 0.003758 0.000000 0.000000 0.001879 0.001879
119 -14.56676403 0.002937 0.000000 0.000000 0.001468 0.001468
120 -14.56676403 0.002426 0.000000 0.000000 0.001213 0.001213
121 -14.56676403 0.002220 0.000000 0.000000 0.001110 0.001110
122 -14.56676403 0.001537 0.000000 0.000000 0.000769 0.000769
123 -14.56676403 0.001488 0.000000 0.000000 0.000744 0.000744
124 -14.56676403 0.001382 0.000000 0.000000 0.000691 0.000691
125 -14.56676403 0.000937 0.000000 0.000000 0.000469 0.000469
126 -14.56676403 0.000851 0.000000 0.000000 0.000425 0.000425
127 -14.56676403 0.002650 0.000000 0.000000 0.001325 0.001325
128 -14.56676403 0.002314 0.000000 0.000000 0.001157 0.001157
129 -14.56676403 0.001901 0.000000 0.000000 0.000951 0.000951
130 -14.56676403 0.001565 0.000000 0.000000 0.000782 0.000782
131 -14.56676403 0.001405 0.000000 0.000000 0.000703 0.000703
132 -14.56676403 0.001030 0.000000 0.000000 0.000515 0.000515
133 -14.56676403 0.000950 0.000000 0.000000 0.000475 0.000475
134 -14.56676403 0.000933 0.000000 0.000000 0.000466 0.000466
135 -14.56676403 0.000912 0.000000 0.000000 0.000456 0.000456
136 -14.56676403 0.001420 0.000000 0.000000 0.000710 0.000710
137 -14.56676403 0.001267 0.000000 0.000000 0.000633 0.000633
138 -14.56676403 0.001108 0.000000 0.000000 0.000554 0.000554
139 -14.56676403 0.001089 0.000000 0.000000 0.000545 0.000545
140 -14.56676403 0.000981 0.000000 0.000000 0.000490 0.000490
141 -14.56676403 0.000664 0.000000 0.000000 0.000332 0.000332
142 -14.56676403 0.001489 0.000000 0.000000 0.000745 0.000745
143 -14.56676403 0.001306 0.000000 0.000000 0.000653 0.000653
144 -14.56676403 0.001147 0.000000 0.000000 0.000574 0.000574
145 -14.56676403 0.001008 0.000000 0.000000 0.000504 0.000504
146 -14.56676403 0.000521 0.000000 0.000000 0.000260 0.000260
147 -14.56676403 0.000485 0.000000 0.000000 0.000243 0.000243
148 -14.56676403 0.000467 0.000000 0.000000 0.000234 0.000234
149 -14.56676403 0.000439 0.000000 0.000000 0.000219 0.000219
150 -14.56676403 0.000422 0.000000 0.000000 0.000211 0.000211
151 -14.56676403 0.000345 0.000000 0.000000 0.000172 0.000172
152 -14.56676403 0.000309 0.000000 0.000000 0.000154 0.000154
153 -14.56676403 0.003087 0.000000 0.000000 0.001543 0.001543
154 -14.56676403 0.002604 0.000000 0.000000 0.001302 0.001302
155 -14.56676403 0.002173 0.000000 0.000000 0.001087 0.001087
156 -14.56676403 0.001509 0.000000 0.000000 0.000755 0.000755
157 -14.56676403 0.001200 0.000000 0.000000 0.000600 0.000600
158 -14.56676403 0.000081 0.000000 0.000000 0.000041 0.000041
Reached Convergence
WFN1 :
--------------------------
Total WFN1 energy = -14.5667640335
1-Electron energy = -19.1171562815
2-Electron energy = 4.5503922480
Entropy energy = 0.0000000000
Nuclear energy = 0.0000000000
conventional Hartree-Fock:
--------------------------
Total SCF energy = -14.5667640335
2-Electron energy = 4.5503922480
Natural orbital occupation numbers
Alpha Beta
------ ------
2 1.0000 1.0000
3 0.0000 0.0000
WFN1 Final Alpha Natural Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E= 0.000000D+00
MO Center= 1.6D-14, 4.7D-15, -8.7D-15, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.997996 1 Be s
Vector 2 Occ=1.000000D+00 E= 0.000000D+00
MO Center= 1.0D-13, 4.2D-16, 1.3D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.760980 1 Be s 2 -0.288767 1 Be s
1 0.222660 1 Be s
Vector 3 Occ=5.100592D-17 E= 0.000000D+00
MO Center= -7.2D-14, 2.6D-12, -8.7D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.803256 1 Be py 4 -0.263872 1 Be py
9 0.027065 1 Be pz
Vector 4 Occ=5.365327D-17 E= 0.000000D+00
MO Center= -9.4D-13, -3.3D-13, -9.6D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.801394 1 Be pz 5 0.263753 1 Be pz
7 0.077327 1 Be px 8 0.027799 1 Be py
Vector 5 Occ=7.541268D-17 E= 0.000000D+00
MO Center= 1.1D-11, 3.0D-13, -1.1D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.793364 1 Be px 3 -0.266401 1 Be px
9 0.076990 1 Be pz
Vector 6 Occ=9.240101D-15 E= 0.000000D+00
MO Center= -1.3D-11, 1.1D-12, 3.7D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.017245 1 Be s 6 1.898320 1 Be s
Vector 7 Occ=3.288213D-15 E= 0.000000D+00
MO Center= -1.1D-12, -2.0D-12, 1.8D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -1.157311 1 Be py 8 0.949389 1 Be py
3 -0.625474 1 Be px 7 0.503835 1 Be px
5 0.089981 1 Be pz 9 -0.087275 1 Be pz
Vector 8 Occ=2.060438D-15 E= 0.000000D+00
MO Center= 4.3D-12, -2.2D-12, 1.7D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -1.146549 1 Be px 7 0.944111 1 Be px
4 0.614602 1 Be py 8 -0.497005 1 Be py
5 -0.078104 1 Be pz 9 0.037114 1 Be pz
Vector 9 Occ=1.710332D-14 E= 0.000000D+00
MO Center= 4.7D-14, 5.9D-13, 6.7D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.305915 1 Be pz 9 1.067132 1 Be pz
4 -0.114996 1 Be py 8 0.094412 1 Be py
WFN1 Final Beta Natural Orbital Analysis
----------------------------------------
Vector 1 Occ=1.000000D+00 E= 0.000000D+00
MO Center= 1.6D-14, 4.7D-15, -8.7D-15, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.997996 1 Be s
Vector 2 Occ=1.000000D+00 E= 0.000000D+00
MO Center= 1.0D-13, 4.2D-16, 1.3D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.760980 1 Be s 2 -0.288767 1 Be s
1 0.222660 1 Be s
Vector 3 Occ=5.100592D-17 E= 0.000000D+00
MO Center= -7.2D-14, 2.6D-12, -8.7D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.803256 1 Be py 4 -0.263872 1 Be py
9 0.027065 1 Be pz
Vector 4 Occ=5.365327D-17 E= 0.000000D+00
MO Center= -9.4D-13, -3.3D-13, -9.6D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.801394 1 Be pz 5 0.263753 1 Be pz
7 0.077327 1 Be px 8 0.027799 1 Be py
Vector 5 Occ=7.541268D-17 E= 0.000000D+00
MO Center= 1.1D-11, 3.0D-13, -1.1D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.793364 1 Be px 3 -0.266401 1 Be px
9 0.076990 1 Be pz
Vector 6 Occ=9.240101D-15 E= 0.000000D+00
MO Center= -1.3D-11, 1.1D-12, 3.7D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.017245 1 Be s 6 1.898320 1 Be s
Vector 7 Occ=3.288213D-15 E= 0.000000D+00
MO Center= -1.1D-12, -2.0D-12, 1.8D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -1.157311 1 Be py 8 0.949389 1 Be py
3 -0.625474 1 Be px 7 0.503835 1 Be px
5 0.089981 1 Be pz 9 -0.087275 1 Be pz
Vector 8 Occ=2.060438D-15 E= 0.000000D+00
MO Center= 4.3D-12, -2.2D-12, 1.7D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -1.146549 1 Be px 7 0.944111 1 Be px
4 0.614602 1 Be py 8 -0.497005 1 Be py
5 -0.078104 1 Be pz 9 0.037114 1 Be pz
Vector 9 Occ=1.710332D-14 E= 0.000000D+00
MO Center= 4.7D-14, 5.9D-13, 6.7D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.305915 1 Be pz 9 1.067132 1 Be pz
4 -0.114996 1 Be py 8 0.094412 1 Be py
Task times cpu: 25.3s wall: 25.3s
NWChem Input Module
-------------------
NWChem WFN1 Module
------------------
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -14.56676403
Non-variational initial energy
------------------------------
Total energy = -14.566764
1-e energy = -19.117157
2-e energy = 4.550393
HOMO = -0.301295
LUMO = 0.082435
iteration energy error err Na err Nb err Ca err Cb
--------- ------ ----- ------ ------ ------ ------
1 -14.56705928 10.294594 0.000000 0.000000 5.147297 5.147297
2 -14.58717035 10.982362 0.000000 0.000000 5.491181 5.491181
3 -14.98820901 10.247396 0.000018 0.000018 5.123679 5.123679
4 -15.92485766 14.327895 0.001081 0.001081 7.162867 7.162867
5 -16.73465421 2.052250 0.000615 0.000615 1.025510 1.025510
6 -16.89786757 0.485172 0.001657 0.001657 0.240929 0.240929
7 -16.95942219 0.176448 0.000606 0.000606 0.087619 0.087619
8 -17.00080511 0.036289 0.000444 0.000444 0.017700 0.017700
9 -17.01128519 0.018970 0.000414 0.000414 0.009071 0.009071
10 -17.01699847 0.011866 0.000398 0.000398 0.005534 0.005534
11 -17.02069123 0.008152 0.000388 0.000388 0.003688 0.003688
12 -17.02331142 0.005944 0.000379 0.000379 0.002593 0.002593
13 -17.02528799 0.004520 0.000372 0.000372 0.001888 0.001888
14 -17.02684642 0.003546 0.000366 0.000366 0.001407 0.001407
15 -17.02811757 0.002851 0.000360 0.000360 0.001065 0.001065
16 -17.02918301 0.002339 0.000355 0.000355 0.000814 0.000814
17 -17.03009647 0.001951 0.000351 0.000351 0.000625 0.000625
18 -17.03089498 0.001652 0.000346 0.000346 0.000480 0.000480
19 -17.03160506 0.001417 0.000342 0.000342 0.000366 0.000366
20 -17.03224639 0.001230 0.000338 0.000338 0.000277 0.000277
21 -17.03283417 0.001079 0.000333 0.000333 0.000207 0.000207
22 -17.03338062 0.000958 0.000329 0.000329 0.000150 0.000150
23 -17.03389623 0.000859 0.000324 0.000324 0.000106 0.000106
24 -17.03439086 0.000778 0.000319 0.000319 0.000070 0.000070
25 -17.03487528 0.000711 0.000313 0.000313 0.000043 0.000043
26 -17.03536451 0.000656 0.000305 0.000305 0.000023 0.000023
27 -17.03588863 0.000609 0.000296 0.000296 0.000009 0.000009
28 -17.03656328 0.000560 0.000278 0.000278 0.000002 0.000002
29 -17.03700972 0.000510 0.000253 0.000253 0.000002 0.000002
30 -17.03718040 0.000465 0.000231 0.000231 0.000001 0.000001
31 -17.03735478 0.000423 0.000210 0.000210 0.000001 0.000001
32 -17.03750713 0.000385 0.000192 0.000192 0.000001 0.000001
33 -17.03764597 0.000350 0.000175 0.000175 0.000001 0.000001
34 -17.03777114 0.000319 0.000159 0.000159 0.000001 0.000001
35 -17.03788411 0.000290 0.000144 0.000144 0.000000 0.000000
36 -17.03798596 0.000264 0.000131 0.000131 0.000000 0.000000
37 -17.03807763 0.000240 0.000119 0.000119 0.000000 0.000000
38 -17.03816016 0.000218 0.000109 0.000109 0.000000 0.000000
39 -17.03823425 0.000198 0.000099 0.000099 0.000000 0.000000
40 -17.03830090 0.000180 0.000090 0.000090 0.000000 0.000000
41 -17.03836050 0.000163 0.000081 0.000081 0.000000 0.000000
42 -17.03841420 0.000148 0.000074 0.000074 0.000000 0.000000
43 -17.03846182 0.000134 0.000067 0.000067 0.000000 0.000000
44 -17.03850511 0.000122 0.000061 0.000061 0.000000 0.000000
45 -17.03854269 0.000111 0.000055 0.000055 0.000000 0.000000
46 -17.03857789 0.000101 0.000050 0.000050 0.000000 0.000000
47 -17.03860648 0.000092 0.000046 0.000046 0.000000 0.000000
Reached Convergence
WFN1 :
--------------------------
Total WFN1 energy = -17.0386064792
1-Electron energy = -18.4465735802
2-Electron energy = 4.3604341670
Entropy energy = -2.9524670661
Nuclear energy = 0.0000000000
conventional Hartree-Fock:
--------------------------
Total SCF energy = -16.8060798641
2-Electron energy = 4.5929607822
Natural orbital occupation numbers
Alpha Beta
------ ------
1 0.9995 0.9995
2 0.1063 0.1063
3 0.1807 0.1807
4 0.1806 0.1806
5 0.1800 0.1800
6 0.0855 0.0855
7 0.0886 0.0886
8 0.0897 0.0897
9 0.0891 0.0891
WFN1 Final Alpha Natural Orbital Analysis
-----------------------------------------
Vector 1 Occ=9.995349D-01 E= 0.000000D+00
MO Center= 8.5D-15, 4.5D-16, -1.4D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.997525 1 Be s
Vector 2 Occ=1.062813D-01 E= 0.000000D+00
MO Center= 2.8D-12, 1.8D-12, -3.4D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.724057 1 Be s 2 -0.327771 1 Be s
1 0.224698 1 Be s
Vector 3 Occ=1.806619D-01 E= 0.000000D+00
MO Center= 1.2D-14, -9.8D-13, 3.3D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.655518 1 Be py 4 -0.433827 1 Be py
Vector 4 Occ=1.806019D-01 E= 0.000000D+00
MO Center= -3.8D-14, 9.0D-15, 2.4D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.655090 1 Be pz 5 0.432748 1 Be pz
7 0.045996 1 Be px
Vector 5 Occ=1.799506D-01 E= 0.000000D+00
MO Center= -5.9D-13, -2.5D-15, -7.1D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.650462 1 Be px 3 -0.431266 1 Be px
9 0.046219 1 Be pz
Vector 6 Occ=8.553337D-02 E= 0.000000D+00
MO Center= 4.4D-12, 6.6D-12, 2.7D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.011244 1 Be s 6 1.912703 1 Be s
Vector 7 Occ=8.862726D-02 E= 0.000000D+00
MO Center= -4.5D-12, -8.4D-12, 7.3D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -1.117833 1 Be py 8 1.032744 1 Be py
3 -0.601687 1 Be px 7 0.551897 1 Be px
5 0.091673 1 Be pz 9 -0.089433 1 Be pz
Vector 8 Occ=8.967192D-02 E= 0.000000D+00
MO Center= -1.8D-12, 9.7D-13, -9.3D-14, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -1.108893 1 Be px 7 1.025244 1 Be px
4 0.591439 1 Be py 8 -0.544324 1 Be py
5 -0.066372 1 Be pz 9 0.051935 1 Be pz
Vector 9 Occ=8.913675D-02 E= 0.000000D+00
MO Center= -4.4D-15, -1.7D-14, -2.0D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.260718 1 Be pz 9 1.163702 1 Be pz
4 -0.110788 1 Be py 8 0.102443 1 Be py
WFN1 Final Beta Natural Orbital Analysis
----------------------------------------
Vector 1 Occ=9.995349D-01 E= 0.000000D+00
MO Center= 8.5D-15, 4.5D-16, -1.4D-14, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.997525 1 Be s
Vector 2 Occ=1.062813D-01 E= 0.000000D+00
MO Center= 2.8D-12, 1.8D-12, -3.4D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.724057 1 Be s 2 -0.327771 1 Be s
1 0.224698 1 Be s
Vector 3 Occ=1.806619D-01 E= 0.000000D+00
MO Center= 1.2D-14, -9.8D-13, 3.3D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.655518 1 Be py 4 -0.433827 1 Be py
Vector 4 Occ=1.806019D-01 E= 0.000000D+00
MO Center= -3.8D-14, 9.0D-15, 2.4D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.655090 1 Be pz 5 0.432748 1 Be pz
7 0.045996 1 Be px
Vector 5 Occ=1.799506D-01 E= 0.000000D+00
MO Center= -5.9D-13, -2.5D-15, -7.1D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.650462 1 Be px 3 -0.431266 1 Be px
9 0.046219 1 Be pz
Vector 6 Occ=8.553337D-02 E= 0.000000D+00
MO Center= 4.4D-12, 6.6D-12, 2.7D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.011244 1 Be s 6 1.912703 1 Be s
Vector 7 Occ=8.862726D-02 E= 0.000000D+00
MO Center= -4.5D-12, -8.4D-12, 7.3D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -1.117833 1 Be py 8 1.032744 1 Be py
3 -0.601687 1 Be px 7 0.551897 1 Be px
5 0.091673 1 Be pz 9 -0.089433 1 Be pz
Vector 8 Occ=8.967192D-02 E= 0.000000D+00
MO Center= -1.8D-12, 9.7D-13, -9.3D-14, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -1.108893 1 Be px 7 1.025244 1 Be px
4 0.591439 1 Be py 8 -0.544324 1 Be py
5 -0.066372 1 Be pz 9 0.051935 1 Be pz
Vector 9 Occ=8.913675D-02 E= 0.000000D+00
MO Center= -4.4D-15, -1.7D-14, -2.0D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.260718 1 Be pz 9 1.163702 1 Be pz
4 -0.110788 1 Be py 8 0.102443 1 Be py
Task times cpu: 6.7s wall: 6.7s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 88 88 1.93e+06 8950 1.17e+06 0 0 8
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 8.68e+08 5.48e+06 7.56e+08 0.00e+00 0.00e+00 6.40e+01
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 21384 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 18 17
current total bytes 0 0
maximum total bytes 3207304 22508648
maximum total K-bytes 3208 22509
maximum total M-bytes 4 23
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 32.1s wall: 32.1s