output file:
hostname = n193
program = nwchem
date = Fri Mar 14 12:40:09 2014
compiled = Wed_Jun_05_15:55:32_2013
source = /tools/cluster/system/pkg/nwchem/nwchem-6.3-src.2013-05-28
nwchem branch = 6.3
nwchem revision = 24277
ga revision = 10379
input = cisbutadiene_3_b3lyp_6311ags.nw
prefix = cis_butadiene_3_b3lyp_6311ags.
data base = ./cis_butadiene_3_b3lyp_6311ags.db
status = startup
nproc = 16
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
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
CS symmetry detected
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.54317100 1.46591980 -0.00008022
2 C 6.0000 -0.58377834 0.73639747 -0.00006243
3 C 6.0000 -0.60389262 -0.71971754 -0.00018246
4 C 6.0000 0.50247582 -1.48009015 -0.00032305
5 H 1.0000 0.52143228 2.55005859 0.00001171
6 H 1.0000 1.52244560 0.99575363 -0.00018774
7 H 1.0000 -1.55022444 1.23982336 0.00004698
8 H 1.0000 -1.58387562 -1.19625612 -0.00015383
9 H 1.0000 0.96946498 -1.80107013 0.92646061
10 H 1.0000 0.97290202 -1.80336677 -0.92228884
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 105.2897438654
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
Symmetry information
--------------------
Group name Cs
Group number 2
Group order 2
No. of unique centers 9
Symmetry unique atoms
1 2 3 4 5 6 7 8 9
------------------------------------------------------------------------
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:
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