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nics test case

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Niri Govind 2012-05-30 03:50:59 +00:00
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echo
start benzene_nics
title "benzene nics"
geometry noautoz units angstrom nocenter
symmetry c1
C 0.98348719 0.98348719 0.00000000
C -1.34346849 0.35998130 0.00000000
C 0.35998130 -1.34346849 0.00000000
C -0.98348719 -0.98348719 0.00000000
C 1.34346849 -0.35998130 0.00000000
C -0.35998130 1.34346849 0.00000000
H 1.74853940 1.74853940 0.00000000
H -2.38854924 0.64000984 0.00000000
H 0.64000984 -2.38854924 0.00000000
H -1.74853940 -1.74853940 0.00000000
H 2.38854924 -0.64000984 0.00000000
H -0.64000984 2.38854924 0.00000000
bqH 0.00000000 0.0000000 0.00000000
end
basis "ao basis" spherical
c library 6-31g*
h library 6-31g*
bqH library H 6-31g*
end
dft
xc hfexch
end
property
shielding 1 13
end
task dft property

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QA/tests/benzene_nics/benzene_nics.out Normal file
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argument 1 = benzene_nics.nw
============================== echo of input deck ==============================
echo
start benzene_nics
title "benzene nics"
geometry noautoz units angstrom nocenter
symmetry c1
C 0.98348719 0.98348719 0.00000000
C -1.34346849 0.35998130 0.00000000
C 0.35998130 -1.34346849 0.00000000
C -0.98348719 -0.98348719 0.00000000
C 1.34346849 -0.35998130 0.00000000
C -0.35998130 1.34346849 0.00000000
H 1.74853940 1.74853940 0.00000000
H -2.38854924 0.64000984 0.00000000
H 0.64000984 -2.38854924 0.00000000
H -1.74853940 -1.74853940 0.00000000
H 2.38854924 -0.64000984 0.00000000
H -0.64000984 2.38854924 0.00000000
bqH 0.00000000 0.0000000 0.00000000
end
basis "ao basis" spherical
c library 6-31g*
h library 6-31g*
bqH library H 6-31g*
end
dft
xc hfexch
end
property
shielding 1 13
end
task dft property
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.1.1
--------------------------------------------------------
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 = orion
program = ../../../bin/LINUX64/nwchem
date = Tue May 29 20:49:25 2012
compiled = Tue_May_29_18:09:21_2012
source = /home/niri/nwchem/nwchem-trunk
nwchem branch = Development
nwchem revision = 22009:22525M
ga revision = 9973
input = benzene_nics.nw
prefix = benzene_nics.
data base = ./benzene_nics.db
status = startup
nproc = 4
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
-------------------
benzene nics
------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Turning off AUTOSYM since
SYMMETRY directive was 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 0.98348719 0.98348719 0.00000000
2 C 6.0000 -1.34346849 0.35998130 0.00000000
3 C 6.0000 0.35998130 -1.34346849 0.00000000
4 C 6.0000 -0.98348719 -0.98348719 0.00000000
5 C 6.0000 1.34346849 -0.35998130 0.00000000
6 C 6.0000 -0.35998130 1.34346849 0.00000000
7 H 1.0000 1.74853940 1.74853940 0.00000000
8 H 1.0000 -2.38854924 0.64000984 0.00000000
9 H 1.0000 0.64000984 -2.38854924 0.00000000
10 H 1.0000 -1.74853940 -1.74853940 0.00000000
11 H 1.0000 2.38854924 -0.64000984 0.00000000
12 H 1.0000 -0.64000984 2.38854924 0.00000000
13 bqH 0.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 204.0441184676
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
13
geometry
C 0.98348719 0.98348719 0.00000000
C -1.34346849 0.35998130 0.00000000
C 0.35998130 -1.34346849 0.00000000
C -0.98348719 -0.98348719 0.00000000
C 1.34346849 -0.35998130 0.00000000
C -0.35998130 1.34346849 0.00000000
H 1.74853940 1.74853940 0.00000000
H -2.38854924 0.64000984 0.00000000
H 0.64000984 -2.38854924 0.00000000
H -1.74853940 -1.74853940 0.00000000
H 2.38854924 -0.64000984 0.00000000
H -0.64000984 2.38854924 0.00000000
bqH 0.00000000 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
4 C | 2 C | 2.62835 | 1.39086
4 C | 3 C | 2.62835 | 1.39086
5 C | 1 C | 2.62835 | 1.39086
5 C | 3 C | 2.62835 | 1.39086
6 C | 1 C | 2.62835 | 1.39086
6 C | 2 C | 2.62835 | 1.39086
7 H | 1 C | 2.04458 | 1.08195
8 H | 2 C | 2.04458 | 1.08195
9 H | 3 C | 2.04458 | 1.08195
10 H | 4 C | 2.04458 | 1.08195
11 H | 5 C | 2.04458 | 1.08195
12 H | 6 C | 2.04458 | 1.08195
13 bqH | 1 C | 2.62835 | 1.39086
13 bqH | 2 C | 2.62835 | 1.39086
13 bqH | 3 C | 2.62835 | 1.39086
13 bqH | 4 C | 2.62835 | 1.39086
13 bqH | 5 C | 2.62835 | 1.39086
13 bqH | 6 C | 2.62835 | 1.39086
13 bqH | 7 H | 4.67293 | 2.47281
13 bqH | 8 H | 4.67293 | 2.47281
13 bqH | 9 H | 4.67293 | 2.47281
13 bqH | 10 H | 4.67293 | 2.47281
13 bqH | 11 H | 4.67293 | 2.47281
13 bqH | 12 H | 4.67293 | 2.47281
------------------------------------------------------------------------------
number of included internuclear distances: 24
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
5 C | 1 C | 6 C | 120.00
5 C | 1 C | 7 H | 120.00
1 C | 5 C | 13 bqH | 60.00
6 C | 1 C | 7 H | 120.00
1 C | 6 C | 13 bqH | 60.00
7 H | 1 C | 13 bqH | 180.00
4 C | 2 C | 6 C | 120.00
4 C | 2 C | 8 H | 120.00
4 C | 2 C | 13 bqH | 60.00
6 C | 2 C | 8 H | 120.00
2 C | 13 bqH | 6 C | 60.00
8 H | 2 C | 13 bqH | 180.00
4 C | 3 C | 5 C | 120.00
4 C | 3 C | 9 H | 120.00
4 C | 3 C | 13 bqH | 60.00
5 C | 3 C | 9 H | 120.00
3 C | 13 bqH | 5 C | 60.00
9 H | 3 C | 13 bqH | 180.00
2 C | 4 C | 3 C | 120.00
2 C | 4 C | 10 H | 120.00
4 C | 2 C | 13 bqH | 60.00
3 C | 4 C | 10 H | 120.00
4 C | 3 C | 13 bqH | 60.00
10 H | 4 C | 13 bqH | 180.00
1 C | 5 C | 3 C | 120.00
1 C | 5 C | 11 H | 120.00
1 C | 5 C | 13 bqH | 60.00
3 C | 5 C | 11 H | 120.00
5 C | 13 bqH | 3 C | 60.00
11 H | 5 C | 13 bqH | 180.00
1 C | 6 C | 2 C | 120.00
1 C | 6 C | 12 H | 120.00
1 C | 6 C | 13 bqH | 60.00
2 C | 6 C | 12 H | 120.00
6 C | 13 bqH | 2 C | 60.00
12 H | 6 C | 13 bqH | 180.00
7 H | 1 C | 13 bqH | 180.00
8 H | 2 C | 13 bqH | 180.00
9 H | 3 C | 13 bqH | 180.00
10 H | 4 C | 13 bqH | 180.00
11 H | 5 C | 13 bqH | 180.00
12 H | 6 C | 13 bqH | 180.00
1 C | 13 bqH | 2 C | 120.00
1 C | 13 bqH | 3 C | 120.00
1 C | 13 bqH | 4 C | 180.00
13 bqH | 5 C | 1 C | 60.00
13 bqH | 6 C | 1 C | 60.00
13 bqH | 1 C | 7 H | 180.00
1 C | 13 bqH | 8 H | 120.00
1 C | 13 bqH | 9 H | 120.00
1 C | 13 bqH | 10 H | 180.00
1 C | 13 bqH | 11 H | 60.00
1 C | 13 bqH | 12 H | 60.00
2 C | 13 bqH | 3 C | 120.00
13 bqH | 2 C | 4 C | 60.00
2 C | 13 bqH | 5 C | 180.00
2 C | 13 bqH | 6 C | 60.00
2 C | 13 bqH | 7 H | 120.00
13 bqH | 2 C | 8 H | 180.00
2 C | 13 bqH | 9 H | 120.00
2 C | 13 bqH | 10 H | 60.00
2 C | 13 bqH | 11 H | 180.00
2 C | 13 bqH | 12 H | 60.00
13 bqH | 3 C | 4 C | 60.00
3 C | 13 bqH | 5 C | 60.00
3 C | 13 bqH | 6 C | 180.00
3 C | 13 bqH | 7 H | 120.00
3 C | 13 bqH | 8 H | 120.00
13 bqH | 3 C | 9 H | 180.00
3 C | 13 bqH | 10 H | 60.00
3 C | 13 bqH | 11 H | 60.00
3 C | 13 bqH | 12 H | 180.00
4 C | 13 bqH | 5 C | 120.00
4 C | 13 bqH | 6 C | 120.00
4 C | 13 bqH | 7 H | 180.00
4 C | 13 bqH | 8 H | 60.00
4 C | 13 bqH | 9 H | 60.00
13 bqH | 4 C | 10 H | 180.00
4 C | 13 bqH | 11 H | 120.00
4 C | 13 bqH | 12 H | 120.00
5 C | 13 bqH | 6 C | 120.00
5 C | 13 bqH | 7 H | 60.00
5 C | 13 bqH | 8 H | 180.00
5 C | 13 bqH | 9 H | 60.00
5 C | 13 bqH | 10 H | 120.00
13 bqH | 5 C | 11 H | 180.00
5 C | 13 bqH | 12 H | 120.00
6 C | 13 bqH | 7 H | 60.00
6 C | 13 bqH | 8 H | 60.00
6 C | 13 bqH | 9 H | 180.00
6 C | 13 bqH | 10 H | 120.00
6 C | 13 bqH | 11 H | 120.00
13 bqH | 6 C | 12 H | 180.00
7 H | 13 bqH | 8 H | 120.00
7 H | 13 bqH | 9 H | 120.00
7 H | 13 bqH | 10 H | 180.00
7 H | 13 bqH | 11 H | 60.00
7 H | 13 bqH | 12 H | 60.00
8 H | 13 bqH | 9 H | 120.00
8 H | 13 bqH | 10 H | 60.00
8 H | 13 bqH | 11 H | 180.00
8 H | 13 bqH | 12 H | 60.00
9 H | 13 bqH | 10 H | 60.00
9 H | 13 bqH | 11 H | 60.00
9 H | 13 bqH | 12 H | 180.00
10 H | 13 bqH | 11 H | 120.00
10 H | 13 bqH | 12 H | 120.00
11 H | 13 bqH | 12 H | 120.00
------------------------------------------------------------------------------
number of included internuclear angles: 108
==============================================================================
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
Basis "ao basis" -> "" (spherical)
-----
c (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.04752490E+03 0.001835
1 S 4.57369510E+02 0.014037
1 S 1.03948690E+02 0.068843
1 S 2.92101550E+01 0.232184
1 S 9.28666300E+00 0.467941
1 S 3.16392700E+00 0.362312
2 S 7.86827240E+00 -0.119332
2 S 1.88128850E+00 -0.160854
2 S 5.44249300E-01 1.143456
3 P 7.86827240E+00 0.068999
3 P 1.88128850E+00 0.316424
3 P 5.44249300E-01 0.744308
4 S 1.68714400E-01 1.000000
5 P 1.68714400E-01 1.000000
6 D 8.00000000E-01 1.000000
h (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
bqH
---
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
c 6-31g* 6 14 3s2p1d
h 6-31g* 2 2 2s
bqH 6-31g* 2 2 2s
xc_inp: hfexch multiplicative factor not found.
NWChem Property Module
----------------------
benzene nics
itol2e modified to match energy
convergence criterion.
NWChem DFT Module
-----------------
benzene nics
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 42
Alpha electrons : 21
Beta electrons : 21
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 98
number of shells: 50
Convergence on energy requested: 1.00D-07
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-11
AO Gaussian exp screening on grid/accAOfunc: 16
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: -228.95092013
Non-variational initial energy
------------------------------
Total energy = -233.203830
1-e energy = -710.425158
2-e energy = 273.177210
HOMO = -0.290693
LUMO = 0.009284
Time after variat. SCF: 0.4
Time prior to 1st pass: 0.4
Integral file = ./benzene_nics.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 93 Max. records in file = 10702
No. of bits per label = 8 No. of bits per value = 64
#quartets = 7.504D+05 #integrals = 6.073D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 7.01 7005908
Stack Space remaining (MW): 13.11 13106368
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -230.6388037824 -4.35D+02 7.41D-03 3.31D-01 1.5
d= 0,ls=0.0,diis 2 -230.6979954973 -5.92D-02 2.38D-03 2.35D-02 1.6
d= 0,ls=0.0,diis 3 -230.7022449632 -4.25D-03 4.66D-04 2.58D-03 1.7
d= 0,ls=0.0,diis 4 -230.7025834021 -3.38D-04 6.75D-05 2.01D-05 1.7
d= 0,ls=0.0,diis 5 -230.7025884102 -5.01D-06 6.59D-06 3.79D-07 1.8
d= 0,ls=0.0,diis 6 -230.7025885000 -8.97D-08 1.67D-06 1.48D-08 1.9
Total DFT energy = -230.702588499957
One electron energy = -714.643619859996
Coulomb energy = 313.180004796525
Exchange-Corr. energy = -33.283091904045
Nuclear repulsion energy = 204.044118467559
Numeric. integr. density = 0.000000000000
Total iterative time = 1.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 6 Occ=2.000000D+00 E=-1.122735D+01
MO Center= 5.4D-11, 5.6D-11, 1.1D-17, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 -0.406853 1 C s 15 -0.406853 2 C s
29 -0.406853 3 C s 43 0.406853 4 C s
57 0.406853 5 C s 71 0.406853 6 C s
Vector 7 Occ=2.000000D+00 E=-1.145235D+00
MO Center= -1.1D-13, -2.9D-15, 2.5D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.179758 1 C s 16 0.179758 2 C s
30 0.179758 3 C s 44 0.179758 4 C s
58 0.179758 5 C s 72 0.179758 6 C s
Vector 8 Occ=2.000000D+00 E=-1.009264D+00
MO Center= 2.5D-16, -5.8D-14, -2.0D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.217095 2 C s 30 -0.217095 3 C s
58 -0.217095 5 C s 72 0.217095 6 C s
20 0.168074 2 C s 34 -0.168074 3 C s
62 -0.168074 5 C s 76 0.168074 6 C s
Vector 9 Occ=2.000000D+00 E=-1.009264D+00
MO Center= 1.3D-14, 6.8D-14, 2.0D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -0.250680 1 C s 44 0.250680 4 C s
6 -0.194075 1 C s 48 0.194075 4 C s
Vector 10 Occ=2.000000D+00 E=-8.182878D-01
MO Center= 6.6D-15, -7.7D-15, -4.7D-17, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.174676 2 C s 30 -0.174675 3 C s
58 0.174676 5 C s 72 -0.174675 6 C s
Vector 11 Occ=2.000000D+00 E=-8.182878D-01
MO Center= -4.5D-14, -2.1D-14, 4.8D-17, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.201698 1 C s 44 0.201698 4 C s
18 -0.180773 2 C py 31 -0.180773 3 C px
60 0.180773 5 C py 73 0.180773 6 C px
6 0.169885 1 C s 48 0.169885 4 C s
Vector 12 Occ=2.000000D+00 E=-7.042424D-01
MO Center= -1.1D-13, -2.3D-14, -1.7D-18, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.187419 2 C px 32 0.187419 3 C py
59 -0.187419 5 C px 74 -0.187419 6 C py
Vector 13 Occ=2.000000D+00 E=-6.386643D-01
MO Center= -2.0D-14, -2.2D-15, -2.7D-16, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.136501 7 H s 87 -0.136501 8 H s
89 -0.136501 9 H s 91 0.136501 10 H s
93 0.136501 11 H s 95 0.136501 12 H s
17 0.127352 2 C px 32 0.127352 3 C py
59 0.127352 5 C px 74 0.127352 6 C py
Vector 14 Occ=2.000000D+00 E=-6.123421D-01
MO Center= -5.0D-15, 1.9D-15, 1.9D-17, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.263006 2 C py 31 -0.263006 3 C px
60 0.263006 5 C py 73 -0.263006 6 C px
3 0.192534 1 C px 4 -0.192534 1 C py
45 0.192534 4 C px 46 -0.192534 4 C py
Vector 15 Occ=2.000000D+00 E=-5.822629D-01
MO Center= -4.3D-14, -7.2D-14, 6.8D-18, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.257030 2 C px 32 0.257030 3 C py
59 -0.257030 5 C px 74 0.257030 6 C py
Vector 16 Occ=2.000000D+00 E=-5.822629D-01
MO Center= 3.5D-14, 7.8D-14, -1.5D-17, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.207884 1 C px 4 0.207884 1 C py
45 0.207884 4 C px 46 0.207884 4 C py
85 0.164947 7 H s 91 -0.164947 10 H s
Vector 17 Occ=2.000000D+00 E=-4.961075D-01
MO Center= -7.2D-14, 5.3D-16, 2.2D-17, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.209873 1 C pz 19 0.209873 2 C pz
33 0.209873 3 C pz 47 0.209873 4 C pz
61 0.209873 5 C pz 75 0.209873 6 C pz
Vector 18 Occ=2.000000D+00 E=-4.887184D-01
MO Center= 1.3D-13, 4.3D-14, -2.2D-17, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -0.181184 1 C px 4 0.181184 1 C py
45 0.181184 4 C px 46 -0.181184 4 C py
18 0.173748 2 C py 31 -0.173748 3 C px
60 -0.173748 5 C py 73 0.173748 6 C px
17 -0.153432 2 C px 32 0.153432 3 C py
Vector 19 Occ=2.000000D+00 E=-4.887184D-01
MO Center= 1.4D-13, 1.1D-14, 4.3D-18, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.185477 2 C py 31 0.185477 3 C px
60 -0.185477 5 C py 73 -0.185477 6 C px
17 0.165161 2 C px 32 0.165161 3 C py
59 -0.165161 5 C px 74 -0.165161 6 C py
85 0.163282 7 H s 91 0.163282 10 H s
Vector 20 Occ=2.000000D+00 E=-3.299933D-01
MO Center= 3.2D-14, -2.7D-14, 8.3D-17, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.272161 2 C pz 33 0.272161 3 C pz
61 0.272161 5 C pz 75 -0.272161 6 C pz
23 -0.231348 2 C pz 37 0.231348 3 C pz
65 0.231348 5 C pz 79 -0.231348 6 C pz
Vector 21 Occ=2.000000D+00 E=-3.299933D-01
MO Center= 2.4D-14, 3.4D-14, -3.1D-17, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.314264 1 C pz 47 -0.314264 4 C pz
9 0.267138 1 C pz 51 -0.267138 4 C pz
19 -0.157132 2 C pz 33 -0.157132 3 C pz
61 0.157132 5 C pz 75 0.157132 6 C pz
Vector 22 Occ=0.000000D+00 E= 1.483416D-01
MO Center= -2.8D-14, 2.0D-14, 2.9D-16, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.494856 2 C pz 37 0.494861 3 C pz
65 -0.494856 5 C pz 79 0.494861 6 C pz
19 -0.268253 2 C pz 33 0.268256 3 C pz
61 -0.268253 5 C pz 75 0.268256 6 C pz
Vector 23 Occ=0.000000D+00 E= 1.483416D-01
MO Center= 2.2D-14, 9.9D-15, -5.1D-17, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.571413 1 C pz 51 0.571413 4 C pz
5 0.309753 1 C pz 47 0.309753 4 C pz
23 -0.285711 2 C pz 37 -0.285702 3 C pz
65 -0.285711 5 C pz 79 -0.285702 6 C pz
19 -0.154879 2 C pz 33 -0.154874 3 C pz
Vector 24 Occ=0.000000D+00 E= 2.292678D-01
MO Center= 2.8D-12, 1.7D-12, -2.3D-17, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.401173 13 bq s 86 -0.907338 7 H s
88 -0.907338 8 H s 90 -0.907338 9 H s
92 -0.907338 10 H s 94 -0.907338 11 H s
96 -0.907338 12 H s 21 -0.532031 2 C px
36 -0.532031 3 C py 63 0.532031 5 C px
Vector 25 Occ=0.000000D+00 E= 2.933550D-01
MO Center= 5.8D-13, 4.1D-12, 7.3D-17, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.164233 8 H s 90 1.164203 9 H s
94 1.164233 11 H s 96 -1.164203 12 H s
20 0.983780 2 C s 34 -0.983754 3 C s
62 -0.983780 5 C s 76 0.983754 6 C s
21 -0.616867 2 C px 36 0.616855 3 C py
Vector 26 Occ=0.000000D+00 E= 2.933550D-01
MO Center= 3.5D-12, 1.5D-12, 2.9D-17, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.344323 7 H s 92 -1.344323 10 H s
6 -1.135956 1 C s 48 1.135956 4 C s
88 -0.672135 8 H s 90 -0.672187 9 H s
94 0.672135 11 H s 96 0.672187 12 H s
20 0.567956 2 C s 34 0.568000 3 C s
Vector 27 Occ=0.000000D+00 E= 3.320984D-01
MO Center= 1.6D-11, 1.3D-11, -1.4D-16, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.533409 1 C s 48 1.533409 4 C s
86 -1.438247 7 H s 92 -1.438247 10 H s
20 -0.766778 2 C s 34 -0.766631 3 C s
62 -0.766778 5 C s 76 -0.766631 6 C s
88 0.719193 8 H s 90 0.719055 9 H s
Vector 28 Occ=0.000000D+00 E= 3.320984D-01
MO Center= -9.6D-12, 5.5D-12, -5.3D-16, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -1.327929 2 C s 34 1.328013 3 C s
62 -1.327929 5 C s 76 1.328013 6 C s
88 1.245519 8 H s 90 -1.245598 9 H s
94 1.245519 11 H s 96 -1.245598 12 H s
21 0.592650 2 C px 36 -0.592701 3 C py
Vector 29 Occ=0.000000D+00 E= 3.366284D-01
MO Center= -1.1D-11, -2.5D-11, -4.6D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.620835 2 C px 36 1.620835 3 C py
63 1.620835 5 C px 78 1.620835 6 C py
86 1.410385 7 H s 88 1.410385 8 H s
90 1.410385 9 H s 92 -1.410385 10 H s
94 -1.410385 11 H s 96 -1.410385 12 H s
Vector 30 Occ=0.000000D+00 E= 3.686574D-01
MO Center= 1.9D-14, -3.8D-14, -1.4D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.684608 1 C pz 23 0.684608 2 C pz
37 0.684608 3 C pz 51 -0.684608 4 C pz
65 -0.684608 5 C pz 79 -0.684608 6 C pz
5 0.235984 1 C pz 19 0.235984 2 C pz
33 0.235984 3 C pz 47 -0.235984 4 C pz
Vector 31 Occ=0.000000D+00 E= 4.732892D-01
MO Center= 7.7D-12, 2.7D-12, -4.2D-17, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.232998 1 C s 48 2.232998 4 C s
7 -1.215521 1 C px 8 -1.215491 1 C py
49 1.215521 4 C px 50 1.215491 4 C py
20 -1.116456 2 C s 34 -1.116541 3 C s
62 -1.116456 5 C s 76 -1.116541 6 C s
Vector 32 Occ=0.000000D+00 E= 4.732892D-01
MO Center= -4.0D-12, -6.3D-12, 3.3D-16, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.933857 2 C s 34 -1.933808 3 C s
62 1.933857 5 C s 76 -1.933808 6 C s
21 1.562880 2 C px 36 -1.562853 3 C py
63 -1.562880 5 C px 78 1.562853 6 C py
88 0.874345 8 H s 90 -0.874322 9 H s
Vector 33 Occ=0.000000D+00 E= 4.987890D-01
MO Center= -7.4D-14, 4.9D-12, -2.5D-16, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -1.847106 2 C s 34 1.847031 3 C s
62 1.847106 5 C s 76 -1.847031 6 C s
7 -1.556568 1 C px 8 1.556556 1 C py
49 -1.556568 4 C px 50 1.556556 4 C py
22 1.120669 2 C py 35 -1.120796 3 C px
Vector 34 Occ=0.000000D+00 E= 4.987890D-01
MO Center= -6.9D-12, -3.0D-12, -4.2D-17, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -2.132810 1 C s 48 2.132810 4 C s
22 1.808228 2 C py 35 1.808149 3 C px
64 1.808228 5 C py 77 1.808149 6 C px
20 1.066340 2 C s 34 1.066471 3 C s
62 -1.066340 5 C s 76 -1.066471 6 C s
Vector 35 Occ=0.000000D+00 E= 6.562783D-01
MO Center= -1.1D-12, -1.4D-12, 1.5D-15, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.142478 13 bq s 21 -1.089825 2 C px
36 -1.089825 3 C py 63 1.089825 5 C px
78 1.089825 6 C py 86 -0.837085 7 H s
88 -0.837084 8 H s 90 -0.837084 9 H s
92 -0.837085 10 H s 94 -0.837084 11 H s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
314.716729399582 0.000001219255 0.000000000000
0.000001219255 314.716729399582 0.000000000000
0.000000000000 0.000000000000 629.433458799164
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -21.000000 -21.000000 42.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -23.341069 -106.598770 -106.598770 189.856471
2 1 1 0 0.000000 0.000000 0.000000 -0.000001
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -23.341069 -106.598770 -106.598770 189.856471
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -29.623802 -14.811901 -14.811901 0.000000
Parallel integral file used 141 records with 0 large values
-----------------------------------------
Chemical Shielding Tensors (GIAO, in ppm)
-----------------------------------------
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 21
nopen = 0
variables = 1617
# of vectors = 3
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 30
Integral file = ./benzene_nics.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 93 Max. records in file = 10702
No. of bits per label = 8 No. of bits per value = 64
#quartets = 7.504D+05 #integrals = 6.072D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 2 moved= 5 time= 0.0
SCF residual: 1.380731623307060E-005
Iterative solution of linear equations
No. of variables 1617
No. of equations 3
Maximum subspace 30
Iterations 50
Convergence 1.0D-04
Start time 30.5
iter nsub residual time
---- ------ -------- ---------
1 3 1.29D+00 31.6
2 6 1.26D-01 32.7
3 9 1.03D-02 33.7
4 12 2.25D-03 34.8
5 15 3.20D-04 35.8
6 18 4.74D-05 36.9
Parallel integral file used 142 records with 0 large values
Atom: 1 bq
Diamagnetic
26.0935 0.0000 0.0000
0.0000 26.0935 0.0000
0.0000 0.0000 39.7821
Paramagnetic
-17.7957 0.0000 0.0000
0.0000 -17.7957 0.0000
0.0000 0.0000 -22.4191
Total Shielding Tensor
8.2978 0.0000 0.0000
0.0000 8.2978 0.0000
0.0000 0.0000 17.3630
isotropic = 11.3195
anisotropy = 9.0652
Principal Components and Axis System
1 2 3
17.3630 8.2978 8.2978
1 0.0000 0.7071 0.7071
2 0.0000 0.7071 -0.7071
3 1.0000 0.0000 0.0000
Task times cpu: 28.4s wall: 35.8s
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: 291 291 2.53e+06 4487 7.87e+05 80 0 0
number of processes/call 1.00e+00 1.73e+00 1.04e+00 2.12e+00 0.00e+00
bytes total: 1.40e+08 8.00e+06 9.87e+07 1.29e+06 0.00e+00 0.00e+00
bytes remote: 9.72e+07 2.65e+06 7.46e+07 -3.36e+05 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 993792 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 25 35
current total bytes 0 0
maximum total bytes 48813712 22515496
maximum total K-bytes 48814 22516
maximum total M-bytes 49 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 & CONTRIBUTORS
----------------------
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, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols,
R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
B. 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. Wong, Z. Zhang.
Total times cpu: 28.5s wall: 37.0s