======================== echo of input deck ========================
echo
start Ceria
title "Ceria"
print low pspw
geometry units angstroms
- system crystal units angstroms
- lat_a 5.411d0
- lat_b 5.411d0
- lat_c 5.411d0
- alpha 90.0d0
- beta 90.0d0
- gamma 90.0d0
- end
O 20.32370 -6.66650 1.35820
O 20.45870 -6.57410 5.18100
O 22.55870 -1.61320 -4.58760
O 20.92950 -3.35210 3.17160
O 20.79450 -3.44450 -0.65120
Ce 21.20580 -5.75080 -0.61000
Ce 21.67660 -2.52880 -2.61940
Ce 21.81160 -2.43640 1.20340
O 24.12210 -2.81920 1.13110
O 23.98710 -2.91160 -2.69170
O 23.51630 -6.13350 -0.68240
O 22.08790 -4.83520 -2.57820
O 25.41550 -4.20990 -0.79590
O 22.22290 -4.74280 1.24460
O 22.69370 -1.52080 -0.76480
Ce 24.39840 -5.21790 -2.65050
O 25.28050 -4.30230 -4.61870
Ce 21.34080 -5.65850 3.21280
O 23.65130 -6.04120 3.14040
Ce 24.53340 -5.12550 1.17230
O 25.75130 -1.08030 -6.62810
Ce 25.00420 -1.90350 -0.83710
O 25.88630 -0.98790 -2.80530
Ce 24.86920 -1.99590 -4.65990
end
- constraints
- fix atom 1:38 42:45 47 48 50:60 62:76 79 81
- end
stepper
TRUST 0.5
- CONVGGM 8.0d-02
MAXITER 10000
end
pspw
- time_step 0.5
- TOLERANCES 1.0e-9 1.0e-9
WAVEFUNCTION_CUTOFF 30
ENERGY_CUTOFF 300
simulation_cell units angstroms
- LATTICE units angstroms
- lat_a 7.653d0
- lat_b 7.653d0
- lat_c 7.653d0
- alpha 90.0d0
- beta 90.0d0
- gamma 90.0d0
- end
boundary_conditions periodic
ngrid 6 6 6
end
loop 100 100
pseudopotentials
C library HGH_b3lyp
O library HGH_ b3lyp
Ce library HGH_pbe
end
xc pbe
end
task pspw optimize
====================================================================
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2012
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 = dawkins
program = nwchem
date = Fri Oct 25 23:39:00 2013
compiled = Fri_Oct_11_13:19:01_2013
source = /apps/Nwchem/nwchem-6.3-src.2013-05-28/
nwchem branch = 6.3
nwchem revision = 24277
ga revision = 10379
input = Ceria_24.nw
prefix = Ceria.
data base = ./Ceria.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428802 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Ceria
-----
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
warning. autoz generated 10 bonds for atom 6
warning. autoz generated 10 bonds for atom 7
warning. autoz generated 10 bonds for atom 8
warning. autoz generated 10 bonds for atom 16
warning. autoz generated 8 bonds for atom 18
warning. autoz generated 10 bonds for atom 20
warning. autoz generated 10 bonds for atom 22
warning. autoz generated 8 bonds for atom 24
autoz: excessive number of variables 2224 66
AUTOZ failed to generate good internal coordinates.
Cartesian coordinates will be used in optimizations.
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.56207451 1.56207451 3.90520647
2 O 8.0000 0.00000000 0.00000000 7.02937223
3 O 8.0000 0.57175895 2.13383346 -3.90520647
4 O 8.0000 2.13383346 0.57175895 3.90520647
5 O 8.0000 0.57175739 2.13382762 0.78104820
6 Ce 58.0000 -1.56207763 1.56207763 1.56207588
7 Ce 58.0000 0.57176010 2.13383773 -1.56207588
8 Ce 58.0000 2.13383773 0.57176010 1.56207588
9 O 8.0000 1.56207023 -1.56207023 0.78104820
10 O 8.0000 -0.00000000 0.00000000 -2.34308305
11 O 8.0000 -2.13382762 -0.57175739 0.78104820
12 O 8.0000 -1.56207023 1.56207023 -0.78104820
13 O 8.0000 -0.57175739 -2.13382762 -0.78104820
14 O 8.0000 0.00000000 -0.00000000 2.34308305
15 O 8.0000 2.13382762 0.57175739 -0.78104820
16 Ce 58.0000 -2.13383773 -0.57176010 -1.56207588
17 O 8.0000 -2.13383346 -0.57175895 -3.90520647
18 Ce 58.0000 0.00000000 0.00000000 4.68624718
19 O 8.0000 -0.57175895 -2.13383346 3.90520647
20 Ce 58.0000 -0.57176010 -2.13383773 1.56207588
21 O 8.0000 0.00000000 0.00000000 -7.02937223
22 Ce 58.0000 1.56207763 -1.56207763 -1.56207588
23 O 8.0000 1.56207451 -1.56207451 -3.90520647
24 Ce 58.0000 -0.00000000 0.00000000 -4.68624718
Atomic Mass
-----------
O 15.994910
Ce 139.905300
Effective nuclear repulsion energy (a.u.) 20191.8164783457
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D3d
Group number 33
Group order 12
No. of unique centers 6
Symmetry unique atoms
1 2 5 6 10 18
XYZ format geometry
-------------------
24
geometry
O -1.56207451 1.56207451 3.90520647
O 0.00000000 0.00000000 7.02937223
O 0.57175895 2.13383346 -3.90520647
O 2.13383346 0.57175895 3.90520647
O 0.57175739 2.13382762 0.78104820
Ce -1.56207763 1.56207763 1.56207588
Ce 0.57176010 2.13383773 -1.56207588
Ce 2.13383773 0.57176010 1.56207588
O 1.56207023 -1.56207023 0.78104820
O -0.00000000 0.00000000 -2.34308305
O -2.13382762 -0.57175739 0.78104820
O -1.56207023 1.56207023 -0.78104820
O -0.57175739 -2.13382762 -0.78104820
O 0.00000000 -0.00000000 2.34308305
O 2.13382762 0.57175739 -0.78104820
Ce -2.13383773 -0.57176010 -1.56207588
O -2.13383346 -0.57175895 -3.90520647
Ce 0.00000000 0.00000000 4.68624718
O -0.57175895 -2.13383346 3.90520647
Ce -0.57176010 -2.13383773 1.56207588
O 0.00000000 0.00000000 -7.02937223
Ce 1.56207763 -1.56207763 -1.56207588
O 1.56207451 -1.56207451 -3.90520647
Ce -0.00000000 0.00000000 -4.68624718
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
6 Ce | 1 O | 4.42787 | 2.34313
6 Ce | 5 O | 4.42783 | 2.34311
7 Ce | 3 O | 4.42787 | 2.34313
7 Ce | 5 O | 4.42786 | 2.34312
7 Ce | 6 Ce | 7.23064 | 3.82629
8 Ce | 4 O | 4.42787 | 2.34313
8 Ce | 5 O | 4.42783 | 2.34311
8 Ce | 6 Ce | 7.23065 | 3.82629
8 Ce | 7 Ce | 7.23064 | 3.82629
9 O | 8 Ce | 4.42783 | 2.34311
10 O | 7 Ce | 4.42783 | 2.34311
11 O | 6 Ce | 4.42783 | 2.34311
12 O | 6 Ce | 4.42786 | 2.34312
12 O | 7 Ce | 4.42783 | 2.34311
14 O | 6 Ce | 4.42783 | 2.34311
14 O | 8 Ce | 4.42783 | 2.34311
15 O | 7 Ce | 4.42783 | 2.34311
15 O | 8 Ce | 4.42786 | 2.34312
16 Ce | 6 Ce | 7.23064 | 3.82629
16 Ce | 7 Ce | 7.23065 | 3.82629
16 Ce | 10 O | 4.42783 | 2.34311
16 Ce | 11 O | 4.42786 | 2.34312
16 Ce | 12 O | 4.42783 | 2.34311
16 Ce | 13 O | 4.42783 | 2.34311
17 O | 16 Ce | 4.42787 | 2.34313
18 Ce | 1 O | 4.42784 | 2.34311
18 Ce | 2 O | 4.42786 | 2.34313
18 Ce | 4 O | 4.42784 | 2.34311
18 Ce | 6 Ce | 7.23067 | 3.82631
18 Ce | 8 Ce | 7.23067 | 3.82631
18 Ce | 14 O | 4.42794 | 2.34316
19 O | 18 Ce | 4.42784 | 2.34311
20 Ce | 6 Ce | 7.23065 | 3.82629
20 Ce | 8 Ce | 7.23065 | 3.82629
20 Ce | 9 O | 4.42783 | 2.34311
20 Ce | 11 O | 4.42783 | 2.34311
20 Ce | 13 O | 4.42786 | 2.34312
20 Ce | 14 O | 4.42783 | 2.34311
20 Ce | 16 Ce | 7.23064 | 3.82629
20 Ce | 18 Ce | 7.23067 | 3.82631
20 Ce | 19 O | 4.42787 | 2.34313
22 Ce | 7 Ce | 7.23065 | 3.82629
22 Ce | 8 Ce | 7.23064 | 3.82629
22 Ce | 9 O | 4.42786 | 2.34312
22 Ce | 10 O | 4.42783 | 2.34311
22 Ce | 13 O | 4.42783 | 2.34311
22 Ce | 15 O | 4.42783 | 2.34311
22 Ce | 16 Ce | 7.23065 | 3.82629
22 Ce | 20 Ce | 7.23064 | 3.82629
23 O | 22 Ce | 4.42787 | 2.34313
24 Ce | 3 O | 4.42784 | 2.34311
24 Ce | 7 Ce | 7.23067 | 3.82631
24 Ce | 10 O | 4.42794 | 2.34316
24 Ce | 16 Ce | 7.23067 | 3.82631
24 Ce | 17 O | 4.42784 | 2.34311
24 Ce | 21 O | 4.42786 | 2.34313
24 Ce | 22 Ce | 7.23067 | 3.82631
24 Ce | 23 O | 4.42784 | 2.34311
------------------------------------------------------------------------------
number of included internuclear distances: 58
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
6 Ce | 1 O | 18 Ce | 109.47
7 Ce | 3 O | 24 Ce | 109.47
8 Ce | 4 O | 18 Ce | 109.47
6 Ce | 5 O | 7 Ce | 109.47
6 Ce | 5 O | 8 Ce | 109.47
7 Ce | 5 O | 8 Ce | 109.47
1 O | 6 Ce | 5 O | 109.47
1 O | 6 Ce | 7 Ce | 144.74
1 O | 6 Ce | 8 Ce | 90.00
1 O | 6 Ce | 11 O | 109.47
1 O | 6 Ce | 12 O | 180.00
1 O | 6 Ce | 14 O | 70.53
1 O | 6 Ce | 16 Ce | 144.74
6 Ce | 1 O | 18 Ce | 109.47
1 O | 6 Ce | 20 Ce | 90.00
6 Ce | 5 O | 7 Ce | 109.47
6 Ce | 5 O | 8 Ce | 109.47
5 O | 6 Ce | 11 O | 109.47
5 O | 6 Ce | 12 O | 70.53
5 O | 6 Ce | 14 O | 70.53
5 O | 6 Ce | 16 Ce | 90.00
5 O | 6 Ce | 18 Ce | 90.00
5 O | 6 Ce | 20 Ce | 90.00
6 Ce | 7 Ce | 8 Ce | 60.00
7 Ce | 6 Ce | 11 O | 90.00
6 Ce | 12 O | 7 Ce | 109.47
7 Ce | 6 Ce | 14 O | 90.00
7 Ce | 6 Ce | 16 Ce | 60.00
7 Ce | 6 Ce | 18 Ce | 120.00
7 Ce | 6 Ce | 20 Ce | 90.00
8 Ce | 6 Ce | 11 O | 90.00
8 Ce | 6 Ce | 12 O | 90.00
6 Ce | 14 O | 8 Ce | 109.47
8 Ce | 6 Ce | 16 Ce | 90.00
8 Ce | 6 Ce | 18 Ce | 60.00
6 Ce | 20 Ce | 8 Ce | 60.00
11 O | 6 Ce | 12 O | 70.53
11 O | 6 Ce | 14 O | 70.53
6 Ce | 11 O | 16 Ce | 109.47
11 O | 6 Ce | 18 Ce | 90.00
6 Ce | 11 O | 20 Ce | 109.47
12 O | 6 Ce | 14 O | 109.47
6 Ce | 12 O | 16 Ce | 109.47
12 O | 6 Ce | 18 Ce | 144.74
12 O | 6 Ce | 20 Ce | 90.00
14 O | 6 Ce | 16 Ce | 90.00
6 Ce | 14 O | 18 Ce | 109.47
6 Ce | 14 O | 20 Ce | 109.47
16 Ce | 6 Ce | 18 Ce | 120.00
6 Ce | 16 Ce | 20 Ce | 60.00
6 Ce | 18 Ce | 20 Ce | 60.00
3 O | 7 Ce | 5 O | 180.00
3 O | 7 Ce | 6 Ce | 144.74
3 O | 7 Ce | 8 Ce | 144.74
3 O | 7 Ce | 10 O | 70.53
3 O | 7 Ce | 12 O | 109.47
3 O | 7 Ce | 15 O | 109.47
3 O | 7 Ce | 16 Ce | 90.00
3 O | 7 Ce | 22 Ce | 90.00
7 Ce | 3 O | 24 Ce | 109.47
7 Ce | 5 O | 6 Ce | 109.47
7 Ce | 5 O | 8 Ce | 109.47
5 O | 7 Ce | 10 O | 109.47
5 O | 7 Ce | 12 O | 70.53
5 O | 7 Ce | 15 O | 70.53
5 O | 7 Ce | 16 Ce | 90.00
5 O | 7 Ce | 22 Ce | 90.00
5 O | 7 Ce | 24 Ce | 144.74
6 Ce | 7 Ce | 8 Ce | 60.00
6 Ce | 7 Ce | 10 O | 90.00
7 Ce | 12 O | 6 Ce | 109.47
6 Ce | 7 Ce | 15 O | 90.00
7 Ce | 6 Ce | 16 Ce | 60.00
6 Ce | 7 Ce | 22 Ce | 90.00
6 Ce | 7 Ce | 24 Ce | 120.00
8 Ce | 7 Ce | 10 O | 90.00
8 Ce | 7 Ce | 12 O | 90.00
7 Ce | 15 O | 8 Ce | 109.47
8 Ce | 7 Ce | 16 Ce | 90.00
7 Ce | 8 Ce | 22 Ce | 60.00
8 Ce | 7 Ce | 24 Ce | 120.00
10 O | 7 Ce | 12 O | 70.53
10 O | 7 Ce | 15 O | 70.53
7 Ce | 10 O | 16 Ce | 109.47
7 Ce | 10 O | 22 Ce | 109.47
7 Ce | 10 O | 24 Ce | 109.47
12 O | 7 Ce | 15 O | 109.47
7 Ce | 12 O | 16 Ce | 109.47
12 O | 7 Ce | 22 Ce | 90.00
12 O | 7 Ce | 24 Ce | 90.00
15 O | 7 Ce | 16 Ce | 90.00
7 Ce | 15 O | 22 Ce | 109.47
15 O | 7 Ce | 24 Ce | 90.00
7 Ce | 16 Ce | 22 Ce | 60.00
7 Ce | 24 Ce | 16 Ce | 60.00
7 Ce | 22 Ce | 24 Ce | 60.00
4 O | 8 Ce | 5 O | 109.47
4 O | 8 Ce | 6 Ce | 90.00
4 O | 8 Ce | 7 Ce | 144.74
4 O | 8 Ce | 9 O | 109.47
4 O | 8 Ce | 14 O | 70.53
4 O | 8 Ce | 15 O | 180.00
8 Ce | 4 O | 18 Ce | 109.47
4 O | 8 Ce | 20 Ce | 90.00
4 O | 8 Ce | 22 Ce | 144.74
8 Ce | 5 O | 6 Ce | 109.47
8 Ce | 5 O | 7 Ce | 109.47
5 O | 8 Ce | 9 O | 109.47
5 O | 8 Ce | 14 O | 70.53
5 O | 8 Ce | 15 O | 70.53
5 O | 8 Ce | 18 Ce | 90.00
5 O | 8 Ce | 20 Ce | 90.00
5 O | 8 Ce | 22 Ce | 90.00
8 Ce | 7 Ce | 6 Ce | 60.00
6 Ce | 8 Ce | 9 O | 90.00
8 Ce | 14 O | 6 Ce | 109.47
6 Ce | 8 Ce | 15 O | 90.00
8 Ce | 6 Ce | 18 Ce | 60.00
8 Ce | 20 Ce | 6 Ce | 60.00
6 Ce | 8 Ce | 22 Ce | 90.00
7 Ce | 8 Ce | 9 O | 90.00
7 Ce | 8 Ce | 14 O | 90.00
8 Ce | 15 O | 7 Ce | 109.47
7 Ce | 8 Ce | 18 Ce | 120.00
7 Ce | 8 Ce | 20 Ce | 90.00
7 Ce | 8 Ce | 22 Ce | 60.00
9 O | 8 Ce | 14 O | 70.53
9 O | 8 Ce | 15 O | 70.53
9 O | 8 Ce | 18 Ce | 90.00
8 Ce | 9 O | 20 Ce | 109.47
8 Ce | 9 O | 22 Ce | 109.47
14 O | 8 Ce | 15 O | 109.47
8 Ce | 14 O | 18 Ce | 109.47
8 Ce | 14 O | 20 Ce | 109.47
14 O | 8 Ce | 22 Ce | 90.00
15 O | 8 Ce | 18 Ce | 144.74
15 O | 8 Ce | 20 Ce | 90.00
8 Ce | 15 O | 22 Ce | 109.47
8 Ce | 20 Ce | 18 Ce | 60.00
18 Ce | 8 Ce | 22 Ce | 120.00
8 Ce | 22 Ce | 20 Ce | 60.00
8 Ce | 9 O | 20 Ce | 109.47
8 Ce | 9 O | 22 Ce | 109.47
20 Ce | 9 O | 22 Ce | 109.47
7 Ce | 10 O | 16 Ce | 109.47
7 Ce | 10 O | 22 Ce | 109.47
7 Ce | 10 O | 24 Ce | 109.47
16 Ce | 10 O | 22 Ce | 109.47
16 Ce | 10 O | 24 Ce | 109.47
22 Ce | 10 O | 24 Ce | 109.47
6 Ce | 11 O | 16 Ce | 109.47
6 Ce | 11 O | 20 Ce | 109.47
16 Ce | 11 O | 20 Ce | 109.47
6 Ce | 12 O | 7 Ce | 109.47
6 Ce | 12 O | 16 Ce | 109.47
7 Ce | 12 O | 16 Ce | 109.47
16 Ce | 13 O | 20 Ce | 109.47
16 Ce | 13 O | 22 Ce | 109.47
20 Ce | 13 O | 22 Ce | 109.47
6 Ce | 14 O | 8 Ce | 109.47
6 Ce | 14 O | 18 Ce | 109.47
6 Ce | 14 O | 20 Ce | 109.47
8 Ce | 14 O | 18 Ce | 109.47
8 Ce | 14 O | 20 Ce | 109.47
18 Ce | 14 O | 20 Ce | 109.47
7 Ce | 15 O | 8 Ce | 109.47
7 Ce | 15 O | 22 Ce | 109.47
8 Ce | 15 O | 22 Ce | 109.47
16 Ce | 6 Ce | 7 Ce | 60.00
6 Ce | 16 Ce | 10 O | 90.00
16 Ce | 11 O | 6 Ce | 109.47
16 Ce | 12 O | 6 Ce | 109.47
6 Ce | 16 Ce | 13 O | 90.00
6 Ce | 16 Ce | 17 O | 144.74
6 Ce | 16 Ce | 20 Ce | 60.00
6 Ce | 16 Ce | 22 Ce | 90.00
6 Ce | 16 Ce | 24 Ce | 120.00
16 Ce | 10 O | 7 Ce | 109.47
7 Ce | 16 Ce | 11 O | 90.00
16 Ce | 12 O | 7 Ce | 109.47
7 Ce | 16 Ce | 13 O | 90.00
7 Ce | 16 Ce | 17 O | 90.00
7 Ce | 16 Ce | 20 Ce | 90.00
7 Ce | 16 Ce | 22 Ce | 60.00
16 Ce | 24 Ce | 7 Ce | 60.00
10 O | 16 Ce | 11 O | 109.47
10 O | 16 Ce | 12 O | 70.53
10 O | 16 Ce | 13 O | 70.53
10 O | 16 Ce | 17 O | 70.53
10 O | 16 Ce | 20 Ce | 90.00
16 Ce | 10 O | 22 Ce | 109.47
16 Ce | 10 O | 24 Ce | 109.47
11 O | 16 Ce | 12 O | 70.53
11 O | 16 Ce | 13 O | 70.53
11 O | 16 Ce | 17 O | 180.00
16 Ce | 11 O | 20 Ce | 109.47
11 O | 16 Ce | 22 Ce | 90.00
11 O | 16 Ce | 24 Ce | 144.74
12 O | 16 Ce | 13 O | 109.47
12 O | 16 Ce | 17 O | 109.47
12 O | 16 Ce | 20 Ce | 90.00
12 O | 16 Ce | 22 Ce | 90.00
12 O | 16 Ce | 24 Ce | 90.00
13 O | 16 Ce | 17 O | 109.47
16 Ce | 13 O | 20 Ce | 109.47
16 Ce | 13 O | 22 Ce | 109.47
13 O | 16 Ce | 24 Ce | 90.00
17 O | 16 Ce | 20 Ce | 144.74
17 O | 16 Ce | 22 Ce | 90.00
16 Ce | 17 O | 24 Ce | 109.47
16 Ce | 20 Ce | 22 Ce | 60.00
20 Ce | 16 Ce | 24 Ce | 120.00
16 Ce | 22 Ce | 24 Ce | 60.00
16 Ce | 17 O | 24 Ce | 109.47
1 O | 18 Ce | 2 O | 109.47
1 O | 18 Ce | 4 O | 109.47
18 Ce | 1 O | 6 Ce | 109.47
1 O | 18 Ce | 8 Ce | 90.00
1 O | 18 Ce | 14 O | 70.53
1 O | 18 Ce | 19 O | 109.47
1 O | 18 Ce | 20 Ce | 90.00
2 O | 18 Ce | 4 O | 109.47
2 O | 18 Ce | 6 Ce | 144.74
2 O | 18 Ce | 8 Ce | 144.74
2 O | 18 Ce | 14 O | 180.00
2 O | 18 Ce | 19 O | 109.47
2 O | 18 Ce | 20 Ce | 144.74
4 O | 18 Ce | 6 Ce | 90.00
18 Ce | 4 O | 8 Ce | 109.47
4 O | 18 Ce | 14 O | 70.53
4 O | 18 Ce | 19 O | 109.47
4 O | 18 Ce | 20 Ce | 90.00
18 Ce | 6 Ce | 8 Ce | 60.00
18 Ce | 14 O | 6 Ce | 109.47
6 Ce | 18 Ce | 19 O | 90.00
6 Ce | 18 Ce | 20 Ce | 60.00
18 Ce | 14 O | 8 Ce | 109.47
8 Ce | 18 Ce | 19 O | 90.00
18 Ce | 20 Ce | 8 Ce | 60.00
14 O | 18 Ce | 19 O | 70.53
18 Ce | 14 O | 20 Ce | 109.47
18 Ce | 19 O | 20 Ce | 109.47
18 Ce | 19 O | 20 Ce | 109.47
6 Ce | 20 Ce | 8 Ce | 60.00
6 Ce | 20 Ce | 9 O | 90.00
20 Ce | 11 O | 6 Ce | 109.47
6 Ce | 20 Ce | 13 O | 90.00
20 Ce | 14 O | 6 Ce | 109.47
20 Ce | 16 Ce | 6 Ce | 60.00
20 Ce | 18 Ce | 6 Ce | 60.00
6 Ce | 20 Ce | 19 O | 90.00
6 Ce | 20 Ce | 22 Ce | 90.00
20 Ce | 9 O | 8 Ce | 109.47
8 Ce | 20 Ce | 11 O | 90.00
8 Ce | 20 Ce | 13 O | 90.00
20 Ce | 14 O | 8 Ce | 109.47
8 Ce | 20 Ce | 16 Ce | 90.00
8 Ce | 20 Ce | 18 Ce | 60.00
8 Ce | 20 Ce | 19 O | 90.00
20 Ce | 22 Ce | 8 Ce | 60.00
9 O | 20 Ce | 11 O | 109.47
9 O | 20 Ce | 13 O | 70.53
9 O | 20 Ce | 14 O | 70.53
9 O | 20 Ce | 16 Ce | 90.00
9 O | 20 Ce | 18 Ce | 90.00
9 O | 20 Ce | 19 O | 109.47
20 Ce | 9 O | 22 Ce | 109.47
11 O | 20 Ce | 13 O | 70.53
11 O | 20 Ce | 14 O | 70.53
20 Ce | 11 O | 16 Ce | 109.47
11 O | 20 Ce | 18 Ce | 90.00
11 O | 20 Ce | 19 O | 109.47
11 O | 20 Ce | 22 Ce | 90.00
13 O | 20 Ce | 14 O | 109.47
20 Ce | 13 O | 16 Ce | 109.47
13 O | 20 Ce | 18 Ce | 144.74
13 O | 20 Ce | 19 O | 180.00
20 Ce | 13 O | 22 Ce | 109.47
14 O | 20 Ce | 16 Ce | 90.00
20 Ce | 14 O | 18 Ce | 109.47
14 O | 20 Ce | 19 O | 70.53
14 O | 20 Ce | 22 Ce | 90.00
16 Ce | 20 Ce | 18 Ce | 120.00
16 Ce | 20 Ce | 19 O | 144.74
16 Ce | 20 Ce | 22 Ce | 60.00
20 Ce | 19 O | 18 Ce | 109.47
18 Ce | 20 Ce | 22 Ce | 120.00
19 O | 20 Ce | 22 Ce | 144.74
22 Ce | 8 Ce | 7 Ce | 60.00
7 Ce | 22 Ce | 9 O | 90.00
22 Ce | 10 O | 7 Ce | 109.47
7 Ce | 22 Ce | 13 O | 90.00
22 Ce | 15 O | 7 Ce | 109.47
22 Ce | 16 Ce | 7 Ce | 60.00
7 Ce | 22 Ce | 20 Ce | 90.00
7 Ce | 22 Ce | 23 O | 90.00
7 Ce | 22 Ce | 24 Ce | 60.00
22 Ce | 9 O | 8 Ce | 109.47
8 Ce | 22 Ce | 10 O | 90.00
8 Ce | 22 Ce | 13 O | 90.00
22 Ce | 15 O | 8 Ce | 109.47
8 Ce | 22 Ce | 16 Ce | 90.00
8 Ce | 22 Ce | 20 Ce | 60.00
8 Ce | 22 Ce | 23 O | 144.74
8 Ce | 22 Ce | 24 Ce | 120.00
9 O | 22 Ce | 10 O | 109.47
9 O | 22 Ce | 13 O | 70.53
9 O | 22 Ce | 15 O | 70.53
9 O | 22 Ce | 16 Ce | 90.00
22 Ce | 9 O | 20 Ce | 109.47
9 O | 22 Ce | 23 O | 180.00
9 O | 22 Ce | 24 Ce | 144.74
10 O | 22 Ce | 13 O | 70.53
10 O | 22 Ce | 15 O | 70.53
22 Ce | 10 O | 16 Ce | 109.47
10 O | 22 Ce | 20 Ce | 90.00
10 O | 22 Ce | 23 O | 70.53
22 Ce | 10 O | 24 Ce | 109.47
13 O | 22 Ce | 15 O | 109.47
22 Ce | 13 O | 16 Ce | 109.47
22 Ce | 13 O | 20 Ce | 109.47
13 O | 22 Ce | 23 O | 109.47
13 O | 22 Ce | 24 Ce | 90.00
15 O | 22 Ce | 16 Ce | 90.00
15 O | 22 Ce | 20 Ce | 90.00
15 O | 22 Ce | 23 O | 109.47
15 O | 22 Ce | 24 Ce | 90.00
22 Ce | 20 Ce | 16 Ce | 60.00
16 Ce | 22 Ce | 23 O | 90.00
16 Ce | 22 Ce | 24 Ce | 60.00
20 Ce | 22 Ce | 23 O | 144.74
20 Ce | 22 Ce | 24 Ce | 120.00
22 Ce | 23 O | 24 Ce | 109.47
22 Ce | 23 O | 24 Ce | 109.47
24 Ce | 3 O | 7 Ce | 109.47
3 O | 24 Ce | 10 O | 70.53
3 O | 24 Ce | 16 Ce | 90.00
3 O | 24 Ce | 17 O | 109.47
3 O | 24 Ce | 21 O | 109.47
3 O | 24 Ce | 22 Ce | 90.00
3 O | 24 Ce | 23 O | 109.47
24 Ce | 10 O | 7 Ce | 109.47
7 Ce | 24 Ce | 16 Ce | 60.00
7 Ce | 24 Ce | 17 O | 90.00
7 Ce | 24 Ce | 21 O | 144.74
24 Ce | 22 Ce | 7 Ce | 60.00
7 Ce | 24 Ce | 23 O | 90.00
24 Ce | 10 O | 16 Ce | 109.47
10 O | 24 Ce | 17 O | 70.53
10 O | 24 Ce | 21 O | 180.00
24 Ce | 10 O | 22 Ce | 109.47
10 O | 24 Ce | 23 O | 70.53
24 Ce | 17 O | 16 Ce | 109.47
16 Ce | 24 Ce | 21 O | 144.74
24 Ce | 22 Ce | 16 Ce | 60.00
16 Ce | 24 Ce | 23 O | 90.00
17 O | 24 Ce | 21 O | 109.47
17 O | 24 Ce | 22 Ce | 90.00
17 O | 24 Ce | 23 O | 109.47
21 O | 24 Ce | 22 Ce | 144.74
21 O | 24 Ce | 23 O | 109.47
24 Ce | 23 O | 22 Ce | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 362
==============================================================================
NWChem Geometry Optimization
----------------------------
input psi filename:./Ceria.movecs
Total PSPW energy : 0.8493257099E+03
output psi filename:./Ceria.movecs
Timing
cputime in seconds
prologue : 0.197820E+00
main loop : 0.355172E+00
epilogue : 0.122330E-01
total : 0.565225E+00
cputime/step: 0.273209E-01 ( 13 evalulations, 1 linesearches)
>>> JOB COMPLETED AT Fri Oct 25 23:39:00 2013 <<<
NWChem STEPPER Module
---------------------
Ceria
Step sought for minimum.
Update Hessian used.
Nuclear Hessian retrieved from previous run.
Negligible coordinate change. No Update.
e-diff g-norm g-max
value 849.3257099480 71.835702 19.883781
thres 0.0001000000 0.010000 0.000800
In cartesian coordinates; norm of this step is: 0.500001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.58062217 1.53250356 3.94596952
2 O 8.0000 -0.03843467 -0.00601886 7.02117951
3 O 8.0000 0.57203095 2.17472722 -3.92468284
4 O 8.0000 2.17559243 0.60703391 3.93383972
5 O 8.0000 0.57966594 2.15099942 0.76152738
6 Ce 58.0000 -1.58525030 1.58294415 1.58717582
7 Ce 58.0000 0.60313925 2.18192671 -1.57706059
8 Ce 58.0000 2.20025053 0.57545904 1.55021966
9 O 8.0000 1.58603138 -1.59764841 0.79173387
10 O 8.0000 -0.00579661 0.03339902 -2.36316850
11 O 8.0000 -2.16028225 -0.58268913 0.78357343
12 O 8.0000 -1.58870266 1.57883457 -0.79194025
13 O 8.0000 -0.58553610 -2.17219350 -0.79894815
14 O 8.0000 -0.00085145 0.00749685 2.36994832
15 O 8.0000 2.21207282 0.58148790 -0.79529312
16 Ce 58.0000 -2.18138483 -0.56665195 -1.57150952
17 O 8.0000 -2.17094043 -0.60255760 -3.94243409
18 Ce 58.0000 -0.00625911 0.02812789 4.77919928
19 O 8.0000 -0.57514886 -2.13908502 3.91882062
20 Ce 58.0000 -0.60798439 -2.19083964 1.59895266
21 O 8.0000 -0.04111072 0.02701714 -7.07329183
22 Ce 58.0000 1.59326575 -1.59896393 -1.56705914
23 O 8.0000 1.59044476 -1.58978647 -3.88824952
24 Ce 58.0000 0.01581023 -0.01552289 -4.74850118
Atomic Mass
-----------
O 15.994910
Ce 139.905300
Effective nuclear repulsion energy (a.u.) 20191.8164783457
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D3d
Group number 33
Group order 12
No. of unique centers 6
Symmetry unique atoms
1 2 3 4 5 6
------------------------------------------------------------------------
sym_geom_project: sym_center_map is inconsistent with requested accuracy 1
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:sym_geom_project: sym_center_map is inconsistent with requested accuracy:Received an Error in Communication
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