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add the bug output from 6.1

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Jeff Hammond 2012-02-18 23:33:57 +00:00
parent 9e074b2b1a
commit 2148ff547b
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QA/tests/zmatrix/h2o_zmat.bug Normal file
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argument 1 = h2o_zmat.nw
============================== echo of input deck ==============================
echo
start h2o_zmat.temp
basis spherical noprint
* library cc-pvdz
end
scf
singlet
rhf
print low
end
geometry units bohr
symmetry c1
O 0.000000000000 0.000000000000 -0.123909374404
H 0.000000000000 1.429936611037 0.983265845431
H 0.000000000000 -1.429936611037 0.983265845431
end
task scf energy
geometry units angstrom
zmatrix
O
H 1 R
H 1 R 2 A
variables
R 0.9575091749
A 104.4784445984
end
end
task scf energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.1
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
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 = megatron
program = nwchem
date = Sat Feb 18 17:33:27 2012
compiled = Mon_Feb_13_15:04:47_2012
source = /software/nwchem/nwchem-trunk
nwchem branch = Development
input = h2o_zmat.nw
prefix = h2o_zmat.temp.
data base = ./h2o_zmat.temp.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
-------------------
Turning off AUTOSYM since
SYMMETRY directive was detected!
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 0.00000000 0.00000000 -0.22143504
2 H 1.0000 0.00000000 1.42993661 0.88574018
3 H 1.0000 0.00000000 -1.42993661 0.88574018
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 9.1969343804
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.95700
2 Stretch 1 3 0.95700
3 Bend 2 1 3 104.50000
XYZ format geometry
-------------------
3
geometry
O 0.00000000 0.00000000 -0.11717839
H 0.00000000 0.75668992 0.46871355
H 0.00000000 -0.75668992 0.46871355
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | a.u.
------------------------------------------------------------------------------
2 H | 1 O | 1.80847 | 1.80847
3 H | 1 O | 1.80847 | 1.80847
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 O | 3 H | 104.50
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 24
atoms = 3
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./h2o_zmat.temp.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.0s
Starting SCF solution at 0.1s
Final RHF results
------------------
Total SCF energy = -76.026808177092
One-electron energy = -123.154597349507
Two-electron energy = 37.930854791972
Nuclear repulsion energy = 9.196934380443
Time for solution = 0.1s
Task times cpu: 0.1s wall: 0.2s
Segmentation fault