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tests from 6.0

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Niri Govind 2010-11-23 21:22:55 +00:00
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QA/tests/ch3f_rot/ch3f_rot.nw Normal file
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start
echo
title ch3fr
geometry noautoz units angstrom nocenter
symmetry c1
c +0.00000000 +0.00000000 +0.00000000
f +1.19771313 -0.44448763 +0.52971973
h -0.21385373 +0.98738914 +0.39826283
h -0.78597592 -0.69448290 +0.28059107
h +0.09050298 +0.04455726 -1.08102723
end
BASIS "ao basis" PRINT
* library 6-311G
END
charge 0
dft
xc b3lyp
end
property
shielding
end
task dft property

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argument 1 = ch3f_rot.nw
============================== echo of input deck ==============================
start
echo
title ch3fr
geometry noautoz units angstrom nocenter
symmetry c1
c +0.00000000 +0.00000000 +0.00000000
f +1.19771313 -0.44448763 +0.52971973
h -0.21385373 +0.98738914 +0.39826283
h -0.78597592 -0.69448290 +0.28059107
h +0.09050298 +0.04455726 -1.08102723
end
BASIS "ao basis" PRINT
* library 6-311G
END
charge 0
dft
xc b3lyp
end
property
shielding
end
task dft property
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
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 = curie
program = ../../../bin/LINUX64/nwchem
date = Thu Sep 16 17:07:23 2010
compiled = Thu_Sep_16_14:33:05_2010
source = /home/niri/nwchem/nwchem-6.0_new
nwchem branch = 6.0
input = ch3f_rot.nw
prefix = ch3f_rot.
data base = ./ch3f_rot.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
-------------------
ch3fr
-----
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 0.00000000 0.00000000 0.00000000
2 f 9.0000 1.19771313 -0.44448763 0.52971973
3 h 1.0000 -0.21385373 0.98738914 0.39826283
4 h 1.0000 -0.78597592 -0.69448290 0.28059107
5 h 1.0000 0.09050298 0.04455726 -1.08102723
Atomic Mass
-----------
c 12.000000
f 18.998400
h 1.007825
Effective nuclear repulsion energy (a.u.) 37.4174026491
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
18.6517684172 -6.9219248880 8.2492288704
XYZ format geometry
-------------------
5
geometry
c 0.00000000 0.00000000 0.00000000
f 1.19771313 -0.44448763 0.52971973
h -0.21385373 0.98738914 0.39826283
h -0.78597592 -0.69448290 0.28059107
h 0.09050298 0.04455726 -1.08102723
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 f | 1 c | 2.61349 | 1.38300
3 h | 1 c | 2.05214 | 1.08595
4 h | 1 c | 2.05172 | 1.08572
5 h | 1 c | 2.05172 | 1.08572
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 f | 1 c | 3 h | 108.80
2 f | 1 c | 4 h | 108.81
2 f | 1 c | 5 h | 108.81
3 h | 1 c | 4 h | 110.14
3 h | 1 c | 5 h | 110.14
4 h | 1 c | 5 h | 110.12
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-6.0_new/src/basis/libraries/>
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311G on all atoms
NWChem Property Module
----------------------
ch3fr
itol2e modified to match energy
convergence criterion.
NWChem DFT Module
-----------------
ch3fr
Basis "ao basis" -> "ao basis" (cartesian)
-----
c (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
f (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
h (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
c 6-311G 7 13 4s3p
f 6-311G 7 13 4s3p
h 6-311G 3 3 3s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 35
number of shells: 23
Convergence on energy requested: 1.00D-07
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 1.00D-06
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: fine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
c 0.70 70 7.0 590
f 0.50 70 7.0 590
h 0.35 60 8.0 590
Grid pruning is: on
Number of quadrature shells: 320
Spatial weights used: Erf1
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: -138.57325452
Non-variational initial energy
------------------------------
Total energy = -139.229769
1-e energy = -264.952728
2-e energy = 88.305556
HOMO = -0.441631
LUMO = 0.112239
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Integral file = ./ch3f_rot.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 3 Max. records in file = 5710
No. of bits per label = 8 No. of bits per value = 64
#quartets = 3.714D+04 #integrals = 1.966D+05 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = ./ch3f_rot.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 18 Max. recs in file = 30458
WARNING: error on integrated density = 0.12D-06
greater than required accuracy of 0.10D-06
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.69 12687447
Stack Space remaining (MW): 13.11 13106861
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -139.7045934733 -1.77D+02 1.78D-02 5.05D-01 0.4
d= 0,ls=0.0,diis 2 -139.6932280903 1.14D-02 1.02D-02 6.68D-01 0.7
d= 0,ls=0.0,diis 3 -139.7494357202 -5.62D-02 1.59D-03 3.42D-02 0.9
d= 0,ls=0.0,diis 4 -139.7513770077 -1.94D-03 6.05D-04 1.59D-03 1.1
d= 0,ls=0.0,diis 5 -139.7515473571 -1.70D-04 1.23D-04 7.02D-05 1.3
d= 0,ls=0.0,diis 6 -139.7515541974 -6.84D-06 5.16D-06 8.53D-08 1.6
d= 0,ls=0.0,diis 7 -139.7515542067 -9.26D-09 3.75D-07 1.74D-10 1.8
Total DFT energy = -139.751554206706
One electron energy = -266.590801864453
Coulomb energy = 106.458589537673
Exchange-Corr. energy = -17.036744529003
Nuclear repulsion energy = 37.417402649077
Numeric. integr. density = 18.000000050671
Total iterative time = 1.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.464176D+01
MO Center= 1.2D+00, -4.4D-01, 5.3D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.547666 2 F s 15 0.471996 2 F s
Vector 2 Occ=2.000000D+00 E=-1.024407D+01
MO Center= 1.4D-04, -5.1D-05, 6.1D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.562841 1 C s 2 0.464020 1 C s
Vector 3 Occ=2.000000D+00 E=-1.190497D+00
MO Center= 1.0D+00, -3.8D-01, 4.6D-01, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.574055 2 F s 23 0.457116 2 F s
15 -0.193907 2 F s
Vector 4 Occ=2.000000D+00 E=-7.086873D-01
MO Center= 5.3D-02, -2.0D-02, 2.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.466242 1 C s 10 0.313846 1 C s
23 -0.217525 2 F s 19 -0.193018 2 F s
2 -0.166818 1 C s
Vector 5 Occ=2.000000D+00 E=-4.879165D-01
MO Center= 3.4D-01, -1.7D-02, 2.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.238257 1 C py 21 -0.211382 2 F py
25 -0.182227 2 F py 4 -0.151255 1 C py
12 -0.150477 1 C py
Vector 6 Occ=2.000000D+00 E=-4.879103D-01
MO Center= 3.2D-01, -2.3D-01, 8.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.214335 1 C pz 22 0.189718 2 F pz
26 0.163551 2 F pz
Vector 7 Occ=2.000000D+00 E=-4.814897D-01
MO Center= 8.0D-01, -2.9D-01, 3.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.310144 2 F px 24 0.275348 2 F px
7 -0.217965 1 C px 16 0.216691 2 F px
Vector 8 Occ=2.000000D+00 E=-3.432666D-01
MO Center= 7.1D-01, -1.6D-01, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.334711 2 F py 21 0.319996 2 F py
17 0.230724 2 F py 28 -0.221432 3 H s
26 0.203615 2 F pz 22 0.194665 2 F pz
8 -0.152527 1 C py
Vector 9 Occ=2.000000D+00 E=-3.432626D-01
MO Center= 6.9D-01, -3.6D-01, 2.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.300833 2 F pz 22 0.287607 2 F pz
18 0.207372 2 F pz 24 -0.193640 2 F px
34 0.191773 5 H s 31 -0.191763 4 H s
20 -0.185127 2 F px 25 -0.163262 2 F py
21 -0.156084 2 F py
Vector 10 Occ=0.000000D+00 E= 4.747300D-02
MO Center= -4.1D-01, 1.5D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.913425 1 C s 29 -0.923941 3 H s
35 -0.923595 5 H s 32 -0.923595 4 H s
11 -0.334198 1 C px 6 0.191503 1 C s
Vector 11 Occ=0.000000D+00 E= 9.454741D-02
MO Center= 8.2D-02, -3.0D-02, 3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 -0.971896 1 C px 23 0.834990 2 F s
10 -0.579703 1 C s 13 -0.429477 1 C pz
24 -0.420136 2 F px 12 0.361364 1 C py
7 -0.233493 1 C px 20 -0.188435 2 F px
26 -0.185853 2 F pz 6 -0.177960 1 C s
Vector 12 Occ=0.000000D+00 E= 1.052209D-01
MO Center= -3.5D-01, 7.7D-01, 1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.984874 3 H s 35 -0.992836 5 H s
32 -0.992801 4 H s 12 -0.921837 1 C py
13 -0.561453 1 C pz 8 -0.216686 1 C py
4 -0.150820 1 C py
Vector 13 Occ=0.000000D+00 E= 1.052445D-01
MO Center= -4.8D-01, -4.7D-01, -5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -1.719590 4 H s 35 1.719570 5 H s
13 0.828824 1 C pz 11 -0.533522 1 C px
12 -0.449870 1 C py 9 0.194795 1 C pz
Vector 14 Occ=0.000000D+00 E= 3.037369D-01
MO Center= 1.9D-02, 1.9D-01, 1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.205630 1 C pz 34 -1.138225 5 H s
31 1.138210 4 H s 11 0.776061 1 C px
12 0.654354 1 C py 26 0.212659 2 F pz
35 0.191138 5 H s 32 -0.191135 4 H s
Vector 15 Occ=0.000000D+00 E= 3.037764D-01
MO Center= -1.9D-02, -1.9D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.341453 1 C py 28 -1.314805 3 H s
13 0.816259 1 C pz 31 0.656964 4 H s
34 0.656938 5 H s 25 -0.236652 2 F py
29 0.221174 3 H s
Vector 16 Occ=0.000000D+00 E= 4.233403D-01
MO Center= -4.6D-02, 1.7D-02, -2.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 -1.032647 1 C px 7 0.650818 1 C px
10 0.638130 1 C s 31 -0.518645 4 H s
34 -0.518645 5 H s 28 -0.518183 3 H s
6 0.509739 1 C s 13 -0.457109 1 C pz
12 0.382505 1 C py 9 0.287859 1 C pz
Vector 17 Occ=0.000000D+00 E= 4.734906D-01
MO Center= -5.1D-02, 1.9D-02, -2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.711071 1 C s 31 1.119921 4 H s
34 1.119921 5 H s 28 1.119223 3 H s
23 0.482213 2 F s 7 0.466173 1 C px
11 -0.293888 1 C px 29 -0.273792 3 H s
35 -0.271610 5 H s 32 -0.271609 4 H s
Vector 18 Occ=0.000000D+00 E= 5.538194D-01
MO Center= -1.7D-01, 2.9D-01, 4.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.931534 3 H s 12 1.643803 1 C py
13 1.000259 1 C pz 35 0.966033 5 H s
32 0.965877 4 H s 8 -0.889963 1 C py
9 -0.541667 1 C pz 28 0.518682 3 H s
34 -0.260597 5 H s 31 -0.260555 4 H s
Vector 19 Occ=0.000000D+00 E= 5.538607D-01
MO Center= -2.1D-01, -1.5D-01, -2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -1.673228 4 H s 35 1.673137 5 H s
13 1.477253 1 C pz 11 -0.950951 1 C px
12 -0.801905 1 C py 9 -0.800003 1 C pz
7 0.514986 1 C px 31 0.450217 4 H s
34 -0.450193 5 H s 8 0.434270 1 C py
center of mass
--------------
x = 1.21299008 y = -0.45015712 z = 0.53647636
moments of inertia (a.u.)
------------------
26.067244250201 16.322052990080 -19.452332476698
16.322052990080 63.989278669074 7.217418466343
-19.452332476698 7.217418466343 61.445083909491
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.738470 -9.695119 -9.695119 18.651768
1 0 1 0 0.273961 3.597943 3.597943 -6.921925
1 0 0 1 -0.326659 -4.287944 -4.287944 8.249229
2 2 0 0 -10.745195 -29.624290 -29.624290 48.503385
2 1 1 0 0.727377 8.313941 8.313941 -15.900505
2 1 0 1 -0.866617 -9.908282 -9.908282 18.949947
2 0 2 0 -9.055030 -10.307912 -10.307912 11.560794
2 0 1 1 0.321966 3.676477 3.676477 -7.030989
2 0 0 2 -9.168670 -11.603961 -11.603961 14.039252
Parallel integral file used 8 records with 0 large values
-----------------------------------------
Chemical Shielding Tensors (GIAO, in ppm)
-----------------------------------------
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 9
nopen = 0
variables = 234
# of vectors = 3
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 30
Integral file = ./ch3f_rot.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 3 Max. records in file = 5708
No. of bits per label = 8 No. of bits per value = 64
#quartets = 3.714D+04 #integrals = 1.965D+05 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
Iterative solution of linear equations
No. of variables 234
No. of equations 3
Maximum subspace 30
Iterations 50
Convergence 1.0D-04
Start time 4.5
iter nsub residual time
---- ------ -------- ---------
1 3 1.93D-01 5.4
2 6 3.38D-03 6.2
3 9 2.64D-04 7.1
4 12 1.93D-05 8.0
Parallel integral file used 8 records with 0 large values
Atom: 1 C
Diamagnetic
250.8006 -4.0952 4.8807
-4.0945 241.2836 -1.8116
4.8811 -1.8120 241.9238
Paramagnetic
-88.2836 -24.1524 28.7618
-24.1539 -144.3632 -10.6808
28.7610 -10.6799 -140.6136
Total Shielding Tensor
162.5170 -28.2477 33.6425
-28.2484 96.9204 -12.4924
33.6421 -12.4919 101.3102
isotropic = 120.2492
anisotropy = 101.4478
Principal Components and Axis System
1 2 3
187.8811 86.4350 86.4315
1 0.8660 -0.4984 0.0404
2 -0.3215 -0.4932 0.8083
3 0.3829 0.7130 0.5874
Atom: 2 F
Diamagnetic
485.2192 -9.7803 11.6564
-9.7790 462.4931 -4.3252
11.6570 -4.3260 464.0199
Paramagnetic
-58.4427 30.4401 -36.2882
30.4126 12.3409 13.4666
-36.3031 13.4843 7.5486
Total Shielding Tensor
426.7765 20.6599 -24.6318
20.6335 474.8339 9.1414
-24.6460 9.1583 471.5686
isotropic = 457.7263
anisotropy = 37.1546
Principal Components and Axis System
1 2 3
482.4961 482.4636 408.2194
1 0.2595 -0.4273 0.8661
2 0.9438 -0.0777 -0.3212
3 0.2046 0.9008 0.3831
Atom: 3 H
Diamagnetic
26.1155 -4.6212 -0.2977
-4.9902 35.4966 3.7434
-0.4980 3.9809 24.5216
Paramagnetic
3.5988 0.2531 0.5694
2.5770 -5.5213 -2.9269
1.8308 -4.4229 1.7055
Total Shielding Tensor
29.7143 -4.3681 0.2717
-2.4131 29.9753 0.8164
1.3328 -0.4420 26.2272
isotropic = 28.6389
anisotropy = 8.3936
Principal Components and Axis System
1 2 3
34.2346 26.6872 24.9949
1 -0.6925 0.4131 0.5915
2 0.7197 0.3388 0.6060
3 0.0499 0.8453 -0.5319
Atom: 4 H
Diamagnetic
34.4352 5.9324 -1.3605
6.3340 27.9893 -2.0744
-1.6166 -2.1574 23.7279
Paramagnetic
-1.4045 -3.9423 1.6199
-6.4683 -1.2376 1.3219
3.2286 1.8417 2.4193
Total Shielding Tensor
33.0307 1.9901 0.2594
-0.1343 26.7517 -0.7525
1.6119 -0.3157 26.1471
isotropic = 28.6432
anisotropy = 7.4480
Principal Components and Axis System
1 2 3
33.6085 26.9556 25.3654
1 0.9605 -0.1948 -0.1987
2 0.2782 0.6860 0.6723
3 0.0053 -0.7010 0.7131
Atom: 5 H
Diamagnetic
24.8459 -0.8089 1.0630
-0.8406 23.0732 -1.4461
1.5198 -1.6012 38.2333
Paramagnetic
3.8928 -0.5256 2.8321
-0.3256 3.0565 -0.2598
-0.0391 0.7177 -7.1723
Total Shielding Tensor
28.7388 -1.3345 3.8951
-1.1663 26.1297 -1.7059
1.4808 -0.8835 31.0611
isotropic = 28.6432
anisotropy = 8.8197
Principal Components and Axis System
1 2 3
34.5230 25.8442 25.5624
1 0.5798 0.7621 0.2882
2 -0.2498 -0.1704 0.9532
3 0.7755 -0.6247 0.0916
Task times cpu: 6.9s wall: 8.1s
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: 412 412 1.70e+05 1483 9.79e+04 86 0 0
number of processes/call 1.06e+00 1.76e+00 1.10e+00 2.47e+00 0.00e+00
bytes total: 2.02e+07 1.36e+06 1.38e+07 2.78e+05 0.00e+00 0.00e+00
bytes remote: 1.05e+07 3.96e+05 8.84e+06 -1.50e+05 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 216800 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 48
current total bytes 0 0
maximum total bytes 3358032 22511376
maximum total K-bytes 3359 22512
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 & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, 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, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
Total times cpu: 6.9s wall: 8.2s

29
QA/tests/ch3f_trans/ch3f_trans.nw Normal file
View file

@ -0,0 +1,29 @@
echo
start
title ch3ft
geometry noautoz units angstrom nocenter
symmetry c1
c +1.00000000 +3.00000000 +5.00000000
f +1.00000000 +3.00000000 +6.38300000
h +2.02800000 +3.00000000 +4.65000000
h +0.48600000 +3.89000000 +4.65000000
h +0.48600000 +2.11000000 +4.65000000
end
BASIS "ao basis" PRINT
* library 6-311G
END
charge 0
dft
xc b3lyp
end
property
shielding
end
task dft property

888
QA/tests/ch3f_trans/ch3f_trans.out Normal file
View file

@ -0,0 +1,888 @@
argument 1 = ch3f_trans.nw
============================== echo of input deck ==============================
echo
start
title ch3ft
geometry noautoz units angstrom nocenter
symmetry c1
c +1.00000000 +3.00000000 +5.00000000
f +1.00000000 +3.00000000 +6.38300000
h +2.02800000 +3.00000000 +4.65000000
h +0.48600000 +3.89000000 +4.65000000
h +0.48600000 +2.11000000 +4.65000000
end
BASIS "ao basis" PRINT
* library 6-311G
END
charge 0
dft
xc b3lyp
end
property
shielding
end
task dft property
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
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 = curie
program = ../../../bin/LINUX64/nwchem
date = Thu Sep 16 17:02:07 2010
compiled = Thu_Sep_16_14:33:05_2010
source = /home/niri/nwchem/nwchem-6.0_new
nwchem branch = 6.0
input = ch3f_trans.nw
prefix = ch3f_trans.
data base = ./ch3f_trans.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
-------------------
ch3ft
-----
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 1.00000000 3.00000000 5.00000000
2 f 9.0000 1.00000000 3.00000000 6.38300000
3 h 1.0000 2.02800000 3.00000000 4.65000000
4 h 1.0000 0.48600000 3.89000000 4.65000000
5 h 1.0000 0.48600000 2.11000000 4.65000000
Atomic Mass
-----------
c 12.000000
f 18.998400
h 1.007825
Effective nuclear repulsion energy (a.u.) 37.4174025949
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
34.0150677944 102.0452033833 191.6125460640
XYZ format geometry
-------------------
5
geometry
c 1.00000000 3.00000000 5.00000000
f 1.00000000 3.00000000 6.38300000
h 2.02800000 3.00000000 4.65000000
h 0.48600000 3.89000000 4.65000000
h 0.48600000 2.11000000 4.65000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 f | 1 c | 2.61349 | 1.38300
3 h | 1 c | 2.05214 | 1.08595
4 h | 1 c | 2.05172 | 1.08572
5 h | 1 c | 2.05172 | 1.08572
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 f | 1 c | 3 h | 108.80
2 f | 1 c | 4 h | 108.81
2 f | 1 c | 5 h | 108.81
3 h | 1 c | 4 h | 110.14
3 h | 1 c | 5 h | 110.14
4 h | 1 c | 5 h | 110.12
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-6.0_new/src/basis/libraries/>
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311G on all atoms
NWChem Property Module
----------------------
ch3ft
itol2e modified to match energy
convergence criterion.
NWChem DFT Module
-----------------
ch3ft
Basis "ao basis" -> "ao basis" (cartesian)
-----
c (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
f (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
h (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
c 6-311G 7 13 4s3p
f 6-311G 7 13 4s3p
h 6-311G 3 3 3s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 35
number of shells: 23
Convergence on energy requested: 1.00D-07
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 1.00D-06
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: fine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
c 0.70 70 7.0 590
f 0.50 70 7.0 590
h 0.35 60 8.0 590
Grid pruning is: on
Number of quadrature shells: 320
Spatial weights used: Erf1
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: -138.57325452
Non-variational initial energy
------------------------------
Total energy = -139.229769
1-e energy = -264.952728
2-e energy = 88.305556
HOMO = -0.441631
LUMO = 0.112239
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
#quartets = 3.714D+04 #integrals = 1.407D+05 #direct = 0.0% #cached =100.0%
Integral file = ./ch3f_trans.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 3 Max. records in file = 5710
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = ./ch3f_trans.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 18 Max. recs in file = 30458
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.69 12687447
Stack Space remaining (MW): 13.11 13106861
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -139.7045943195 -1.77D+02 1.78D-02 5.05D-01 0.4
d= 0,ls=0.0,diis 2 -139.6932279432 1.14D-02 1.02D-02 6.68D-01 0.7
d= 0,ls=0.0,diis 3 -139.7494357181 -5.62D-02 1.59D-03 3.42D-02 0.9
d= 0,ls=0.0,diis 4 -139.7513770185 -1.94D-03 6.05D-04 1.59D-03 1.1
d= 0,ls=0.0,diis 5 -139.7515473669 -1.70D-04 1.23D-04 7.02D-05 1.4
d= 0,ls=0.0,diis 6 -139.7515542075 -6.84D-06 5.16D-06 8.52D-08 1.6
d= 0,ls=0.0,diis 7 -139.7515542167 -9.26D-09 3.75D-07 1.74D-10 1.8
Total DFT energy = -139.751554216743
One electron energy = -266.590801749272
Coulomb energy = 106.458589474712
Exchange-Corr. energy = -17.036744537089
Nuclear repulsion energy = 37.417402594906
Numeric. integr. density = 18.000000078576
Total iterative time = 1.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.464176D+01
MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.547666 2 F s 15 0.471996 2 F s
Vector 2 Occ=2.000000D+00 E=-1.024407D+01
MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 -0.562841 1 C s 2 -0.464020 1 C s
Vector 3 Occ=2.000000D+00 E=-1.190497D+00
MO Center= 1.0D+00, 3.0D+00, 6.2D+00, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.574055 2 F s 23 -0.457116 2 F s
15 0.193907 2 F s
Vector 4 Occ=2.000000D+00 E=-7.086873D-01
MO Center= 1.0D+00, 3.0D+00, 5.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.466242 1 C s 10 -0.313846 1 C s
23 0.217525 2 F s 19 0.193018 2 F s
2 0.166818 1 C s
Vector 5 Occ=2.000000D+00 E=-4.879165D-01
MO Center= 1.1D+00, 3.0D+00, 5.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.280211 1 C px 20 -0.248016 2 F px
24 -0.213800 2 F px 3 -0.177888 1 C px
11 -0.176880 1 C px 16 -0.173473 2 F px
Vector 6 Occ=2.000000D+00 E=-4.879103D-01
MO Center= 8.7D-01, 3.0D+00, 5.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.280209 1 C py 21 0.248027 2 F py
25 0.213817 2 F py 4 0.177902 1 C py
12 0.176857 1 C py 17 0.173481 2 F py
Vector 7 Occ=2.000000D+00 E=-4.814897D-01
MO Center= 1.0D+00, 3.0D+00, 5.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.358055 2 F pz 26 -0.317884 2 F pz
9 0.251757 1 C pz 18 -0.250164 2 F pz
5 0.157556 1 C pz
Vector 8 Occ=2.000000D+00 E=-3.432667D-01
MO Center= 1.1D+00, 3.0D+00, 5.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.393262 2 F px 20 -0.375974 2 F px
16 -0.271086 2 F px 28 0.221432 3 H s
7 0.179206 1 C px
Vector 9 Occ=2.000000D+00 E=-3.432626D-01
MO Center= 8.8D-01, 3.0D+00, 5.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.393258 2 F py 21 -0.375968 2 F py
17 -0.271082 2 F py 34 -0.191769 5 H s
31 0.191767 4 H s 8 0.179218 1 C py
Vector 10 Occ=0.000000D+00 E= 4.747300D-02
MO Center= 1.0D+00, 3.0D+00, 4.5D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.913425 1 C s 29 0.923941 3 H s
35 0.923595 5 H s 32 0.923595 4 H s
13 0.385918 1 C pz 6 -0.191503 1 C s
Vector 11 Occ=0.000000D+00 E= 9.454740D-02
MO Center= 1.0D+00, 3.0D+00, 5.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.122326 1 C pz 23 0.834990 2 F s
10 -0.579703 1 C s 26 -0.485124 2 F pz
9 -0.269633 1 C pz 22 -0.217583 2 F pz
6 -0.177960 1 C s 5 -0.166918 1 C pz
19 0.161914 2 F s 18 -0.161726 2 F pz
Vector 12 Occ=0.000000D+00 E= 1.052209D-01
MO Center= 1.7D+00, 3.0D+00, 4.5D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.984874 3 H s 11 -1.083522 1 C px
35 -0.992819 5 H s 32 -0.992818 4 H s
7 -0.254683 1 C px 3 -0.177264 1 C px
Vector 13 Occ=0.000000D+00 E= 1.052445D-01
MO Center= 2.7D-01, 3.0D+00, 4.5D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -1.719580 4 H s 35 1.719580 5 H s
12 1.083503 1 C py 8 0.254651 1 C py
4 0.177251 1 C py
Vector 14 Occ=0.000000D+00 E= 3.037369D-01
MO Center= 1.2D+00, 3.0D+00, 5.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.576070 1 C py 34 1.138218 5 H s
31 -1.138217 4 H s 25 -0.278000 2 F py
35 -0.191137 5 H s 32 0.191136 4 H s
Vector 15 Occ=0.000000D+00 E= 3.037764D-01
MO Center= 7.8D-01, 3.0D+00, 5.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 -1.576244 1 C px 28 1.314805 3 H s
31 -0.656952 4 H s 34 -0.656950 5 H s
24 0.278032 2 F px 29 -0.221174 3 H s
Vector 16 Occ=0.000000D+00 E= 4.233403D-01
MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.192316 1 C pz 9 0.751496 1 C pz
10 0.638130 1 C s 31 -0.518645 4 H s
34 -0.518645 5 H s 28 -0.518183 3 H s
6 0.509739 1 C s 5 0.260637 1 C pz
23 0.250513 2 F s 22 0.234429 2 F pz
Vector 17 Occ=0.000000D+00 E= 4.734906D-01
MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.711071 1 C s 31 1.119921 4 H s
34 1.119921 5 H s 28 1.119223 3 H s
9 0.538334 1 C pz 23 0.482213 2 F s
13 -0.339575 1 C pz 29 -0.273792 3 H s
35 -0.271609 5 H s 32 -0.271609 4 H s
Vector 18 Occ=0.000000D+00 E= 5.538194D-01
MO Center= 1.3D+00, 3.0D+00, 4.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.931534 3 H s 11 1.931508 1 C px
7 -1.045808 1 C px 32 0.965955 4 H s
35 0.965955 5 H s 28 0.518682 3 H s
3 -0.273734 1 C px 31 -0.260576 4 H s
34 -0.260576 5 H s
Vector 19 Occ=0.000000D+00 E= 5.538607D-01
MO Center= 7.4D-01, 3.0D+00, 4.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.931226 1 C py 35 1.673183 5 H s
32 -1.673183 4 H s 8 -1.045852 1 C py
34 -0.450205 5 H s 31 0.450205 4 H s
4 -0.273734 1 C py
center of mass
--------------
x = 1.88972599 y = 5.66917797 z = 10.84927025
moments of inertia (a.u.)
------------------
70.045742832072 0.000000000000 0.000000000000
0.000000000000 70.049255463772 0.000000000000
0.000000000000 0.000000000000 11.406609230869
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.000107 -17.007588 -17.007588 34.015068
1 0 1 0 0.000000 -51.022602 -51.022602 102.045203
1 0 0 1 -0.852701 -96.232623 -96.232623 191.612546
2 2 0 0 -8.785294 -39.362609 -39.362609 69.939923
2 1 1 0 -0.000609 -96.419041 -96.419041 192.837473
2 1 0 1 -1.612276 -181.853742 -181.853742 362.095208
2 0 2 0 -8.785577 -296.477638 -296.477638 584.169699
2 0 1 1 -4.834112 -545.559868 -545.559868 1086.285624
2 0 0 2 -27.512136 -1052.135331 -1052.135331 2076.758525
Parallel integral file used 4 records with 0 large values
-----------------------------------------
Chemical Shielding Tensors (GIAO, in ppm)
-----------------------------------------
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 9
nopen = 0
variables = 234
# of vectors = 3
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 30
#quartets = 3.714D+04 #integrals = 1.406D+05 #direct = 0.0% #cached =100.0%
Integral file = ./ch3f_trans.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 3 Max. records in file = 5708
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Iterative solution of linear equations
No. of variables 234
No. of equations 3
Maximum subspace 30
Iterations 50
Convergence 1.0D-04
Start time 4.5
iter nsub residual time
---- ------ -------- ---------
1 3 8.41D-01 5.4
2 6 2.77D-02 6.3
3 9 7.44D-04 7.2
4 12 2.16D-05 8.0
Parallel integral file used 4 records with 0 large values
Atom: 1 C
Diamagnetic
257.9652 -0.0001 -0.0430
0.0000 257.9400 0.0000
-3.6400 -10.9048 254.4877
Paramagnetic
-171.5341 0.0001 0.0262
-0.0001 -171.5059 0.0008
3.6241 10.9053 -66.6073
Total Shielding Tensor
86.4312 0.0000 -0.0168
-0.0001 86.4341 0.0008
-0.0159 0.0005 187.8804
isotropic = 120.2486
anisotropy = 101.4478
Principal Components and Axis System
1 2 3
187.8804 86.4341 86.4312
1 -0.0002 -0.0142 0.9999
2 0.0000 0.9999 0.0142
3 1.0000 0.0000 0.0002
Atom: 2 F
Diamagnetic
437.0434 0.0059 -0.0006
0.0000 437.0281 0.0000
4.3647 13.1005 494.0044
Paramagnetic
45.4518 -0.0044 -0.0452
0.0013 45.4365 -0.0003
-4.3764 -13.1021 -85.7861
Total Shielding Tensor
482.4952 0.0015 -0.0458
0.0013 482.4645 -0.0003
-0.0118 -0.0016 408.2183
isotropic = 457.7260
anisotropy = 37.1539
Principal Components and Axis System
1 2 3
482.4953 482.4645 408.2183
1 0.9989 -0.0477 0.0006
2 0.0477 0.9989 0.0000
3 -0.0006 0.0000 1.0000
Atom: 3 H
Diamagnetic
37.9749 -0.8340 -4.5497
0.0000 25.7950 0.0000
-6.1910 -1.7013 27.9996
Paramagnetic
-9.2706 0.8339 3.0764
0.0000 -0.1859 0.0000
2.1621 1.7013 3.6036
Total Shielding Tensor
28.7043 0.0000 -1.4733
0.0000 25.6091 0.0000
-4.0289 0.0000 31.6033
isotropic = 28.6389
anisotropy = 5.3725
Principal Components and Axis System
1 2 3
32.2206 28.0870 25.6091
1 -0.3864 0.9223 0.0000
2 0.0000 0.0000 1.0000
3 0.9223 0.3864 0.0000
Atom: 4 H
Diamagnetic
29.3616 -4.9783 2.2689
-5.6405 34.7251 -3.9304
2.2476 -6.5711 27.6592
Paramagnetic
-2.9741 3.6391 -1.5325
4.3006 -6.7910 2.6551
-0.2326 3.0826 3.9487
Total Shielding Tensor
26.3875 -1.3392 0.7364
-1.3399 27.9341 -1.2753
2.0150 -3.4885 31.6080
isotropic = 28.6432
anisotropy = 5.3720
Principal Components and Axis System
1 2 3
32.2245 28.0906 25.6144
1 0.1931 -0.4612 0.8661
2 -0.3344 0.7989 0.5000
3 0.9224 0.3862 0.0000
Atom: 5 H
Diamagnetic
27.9139 5.8150 2.2677
5.6405 34.7251 3.9304
2.2450 3.1717 29.2911
Paramagnetic
-1.5265 -4.4758 -1.5313
-4.3006 -6.7910 -2.6552
-0.2299 0.3168 2.3169
Total Shielding Tensor
26.3874 1.3392 0.7364
1.3399 27.9341 1.2752
2.0151 3.4885 31.6080
isotropic = 28.6432
anisotropy = 5.3720
Principal Components and Axis System
1 2 3
32.2245 28.0907 25.6143
1 0.1931 0.4611 0.8661
2 0.3344 0.7989 -0.4999
3 0.9224 -0.3862 0.0000
Task times cpu: 7.2s wall: 8.2s
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: 412 412 1.63e+05 1482 9.68e+04 86 0 0
number of processes/call 1.06e+00 1.76e+00 1.10e+00 2.47e+00 0.00e+00
bytes total: 1.89e+07 1.36e+06 1.33e+07 2.78e+05 0.00e+00 0.00e+00
bytes remote: 9.83e+06 3.96e+05 8.50e+06 -1.50e+05 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 216800 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 48
current total bytes 0 0
maximum total bytes 3358032 22511376
maximum total K-bytes 3359 22512
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 & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, 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, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
Total times cpu: 7.2s wall: 8.2s

29
QA/tests/ch3f_unrot/ch3f_unrot.nw Normal file
View file

@ -0,0 +1,29 @@
start
echo
title ch3f
geometry noautoz units angstrom nocenter
symmetry c1
c 0.0 0.0 0.0
f 0.0 0.0 1.383
h 1.028 0.0 -0.350
h -0.514 0.890 -0.350
h -0.514 -0.890 -0.350
end
BASIS "ao basis" PRINT
* library 6-311G
END
charge 0
dft
xc b3lyp
end
property
shielding
end
task dft property

888
QA/tests/ch3f_unrot/ch3f_unrot.out Normal file
View file

@ -0,0 +1,888 @@
argument 1 = ch3f_unrot.nw
============================== echo of input deck ==============================
start
echo
title ch3f
geometry noautoz units angstrom nocenter
symmetry c1
c 0.0 0.0 0.0
f 0.0 0.0 1.383
h 1.028 0.0 -0.350
h -0.514 0.890 -0.350
h -0.514 -0.890 -0.350
end
BASIS "ao basis" PRINT
* library 6-311G
END
charge 0
dft
xc b3lyp
end
property
shielding
end
task dft property
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
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 = curie
program = ../../../bin/LINUX64/nwchem
date = Thu Sep 16 17:04:27 2010
compiled = Thu_Sep_16_14:33:05_2010
source = /home/niri/nwchem/nwchem-6.0_new
nwchem branch = 6.0
input = ch3f_unrot.nw
prefix = ch3f_unrot.
data base = ./ch3f_unrot.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
-------------------
ch3f
----
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 0.00000000 0.00000000 0.00000000
2 f 9.0000 0.00000000 0.00000000 1.38300000
3 h 1.0000 1.02800000 0.00000000 -0.35000000
4 h 1.0000 -0.51400000 0.89000000 -0.35000000
5 h 1.0000 -0.51400000 -0.89000000 -0.35000000
Atomic Mass
-----------
c 12.000000
f 18.998400
h 1.007825
Effective nuclear repulsion energy (a.u.) 37.4174025949
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 21.5372070918
XYZ format geometry
-------------------
5
geometry
c 0.00000000 0.00000000 0.00000000
f 0.00000000 0.00000000 1.38300000
h 1.02800000 0.00000000 -0.35000000
h -0.51400000 0.89000000 -0.35000000
h -0.51400000 -0.89000000 -0.35000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 f | 1 c | 2.61349 | 1.38300
3 h | 1 c | 2.05214 | 1.08595
4 h | 1 c | 2.05172 | 1.08572
5 h | 1 c | 2.05172 | 1.08572
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 f | 1 c | 3 h | 108.80
2 f | 1 c | 4 h | 108.81
2 f | 1 c | 5 h | 108.81
3 h | 1 c | 4 h | 110.14
3 h | 1 c | 5 h | 110.14
4 h | 1 c | 5 h | 110.12
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-6.0_new/src/basis/libraries/>
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311G on all atoms
NWChem Property Module
----------------------
ch3f
itol2e modified to match energy
convergence criterion.
NWChem DFT Module
-----------------
ch3f
Basis "ao basis" -> "ao basis" (cartesian)
-----
c (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
f (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
h (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
c 6-311G 7 13 4s3p
f 6-311G 7 13 4s3p
h 6-311G 3 3 3s
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 35
number of shells: 23
Convergence on energy requested: 1.00D-07
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 1.00D-06
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: fine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
c 0.70 70 7.0 590
f 0.50 70 7.0 590
h 0.35 60 8.0 590
Grid pruning is: on
Number of quadrature shells: 320
Spatial weights used: Erf1
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: -138.57325452
Non-variational initial energy
------------------------------
Total energy = -139.229769
1-e energy = -264.952728
2-e energy = 88.305556
HOMO = -0.441631
LUMO = 0.112239
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
#quartets = 3.714D+04 #integrals = 1.407D+05 #direct = 0.0% #cached =100.0%
Integral file = ./ch3f_unrot.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 3 Max. records in file = 5710
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = ./ch3f_unrot.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 18 Max. recs in file = 30458
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.69 12687447
Stack Space remaining (MW): 13.11 13106861
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -139.7045943198 -1.77D+02 1.78D-02 5.05D-01 0.4
d= 0,ls=0.0,diis 2 -139.6932279433 1.14D-02 1.02D-02 6.68D-01 0.7
d= 0,ls=0.0,diis 3 -139.7494357180 -5.62D-02 1.59D-03 3.42D-02 0.9
d= 0,ls=0.0,diis 4 -139.7513770184 -1.94D-03 6.05D-04 1.59D-03 1.1
d= 0,ls=0.0,diis 5 -139.7515473668 -1.70D-04 1.23D-04 7.02D-05 1.4
d= 0,ls=0.0,diis 6 -139.7515542074 -6.84D-06 5.16D-06 8.52D-08 1.6
d= 0,ls=0.0,diis 7 -139.7515542167 -9.26D-09 3.75D-07 1.74D-10 1.8
Total DFT energy = -139.751554216680
One electron energy = -266.590801749204
Coulomb energy = 106.458589474630
Exchange-Corr. energy = -17.036744537013
Nuclear repulsion energy = 37.417402594906
Numeric. integr. density = 18.000000078448
Total iterative time = 1.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.464176D+01
MO Center= -2.8D-09, -3.2D-14, 1.4D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.547666 2 F s 15 0.471996 2 F s
Vector 2 Occ=2.000000D+00 E=-1.024407D+01
MO Center= -5.0D-08, 1.6D-14, 1.6D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.562841 1 C s 2 0.464020 1 C s
Vector 3 Occ=2.000000D+00 E=-1.190497D+00
MO Center= -4.2D-06, -7.7D-11, 1.2D+00, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.574055 2 F s 23 -0.457116 2 F s
15 0.193907 2 F s
Vector 4 Occ=2.000000D+00 E=-7.086873D-01
MO Center= -1.8D-04, 3.2D-10, 6.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.466242 1 C s 10 0.313846 1 C s
23 -0.217525 2 F s 19 -0.193018 2 F s
2 -0.166818 1 C s
Vector 5 Occ=2.000000D+00 E=-4.879165D-01
MO Center= 1.2D-01, -2.2D-07, 3.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.280211 1 C px 20 0.248016 2 F px
24 0.213800 2 F px 3 0.177888 1 C px
11 0.176880 1 C px 16 0.173473 2 F px
Vector 6 Occ=2.000000D+00 E=-4.879103D-01
MO Center= -1.3D-01, 2.2D-07, 3.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.280209 1 C py 21 0.248027 2 F py
25 0.213817 2 F py 4 0.177902 1 C py
12 0.176857 1 C py 17 0.173481 2 F py
Vector 7 Occ=2.000000D+00 E=-4.814897D-01
MO Center= 9.4D-04, 2.6D-09, 9.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.358055 2 F pz 26 0.317884 2 F pz
9 -0.251757 1 C pz 18 0.250164 2 F pz
5 -0.157556 1 C pz
Vector 8 Occ=2.000000D+00 E=-3.432667D-01
MO Center= 1.2D-01, 1.3D-06, 8.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.393262 2 F px 20 -0.375974 2 F px
16 -0.271086 2 F px 28 0.221432 3 H s
7 0.179206 1 C px
Vector 9 Occ=2.000000D+00 E=-3.432626D-01
MO Center= -1.2D-01, -1.3D-06, 8.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.393258 2 F py 21 -0.375968 2 F py
17 -0.271082 2 F py 34 -0.191768 5 H s
31 0.191767 4 H s 8 0.179218 1 C py
Vector 10 Occ=0.000000D+00 E= 4.747300D-02
MO Center= 2.3D-04, -7.3D-11, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.913425 1 C s 29 -0.923941 3 H s
35 -0.923595 5 H s 32 -0.923595 4 H s
13 -0.385918 1 C pz 6 0.191503 1 C s
Vector 11 Occ=0.000000D+00 E= 9.454740D-02
MO Center= -2.1D-04, 3.2D-10, 9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.122326 1 C pz 23 -0.834990 2 F s
10 0.579703 1 C s 26 0.485124 2 F pz
9 0.269633 1 C pz 22 0.217583 2 F pz
6 0.177960 1 C s 5 0.166918 1 C pz
19 -0.161914 2 F s 18 0.161726 2 F pz
Vector 12 Occ=0.000000D+00 E= 1.052209D-01
MO Center= 7.3D-01, -6.1D-08, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.984874 3 H s 11 1.083522 1 C px
35 0.992819 5 H s 32 0.992818 4 H s
7 0.254683 1 C px 3 0.177264 1 C px
Vector 13 Occ=0.000000D+00 E= 1.052445D-01
MO Center= -7.3D-01, 6.1D-08, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -1.719580 4 H s 35 1.719580 5 H s
12 1.083503 1 C py 8 0.254651 1 C py
4 0.177251 1 C py
Vector 14 Occ=0.000000D+00 E= 3.037369D-01
MO Center= 2.2D-01, 1.8D-07, -1.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -1.576070 1 C py 34 -1.138218 5 H s
31 1.138217 4 H s 25 0.278000 2 F py
35 0.191136 5 H s 32 -0.191136 4 H s
Vector 15 Occ=0.000000D+00 E= 3.037764D-01
MO Center= -2.2D-01, -1.8D-07, -1.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.576244 1 C px 28 -1.314805 3 H s
31 0.656951 4 H s 34 0.656951 5 H s
24 -0.278032 2 F px 29 0.221174 3 H s
Vector 16 Occ=0.000000D+00 E= 4.233403D-01
MO Center= 8.6D-05, -8.1D-11, -5.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.192316 1 C pz 9 0.751496 1 C pz
10 0.638130 1 C s 34 -0.518645 5 H s
31 -0.518645 4 H s 28 -0.518183 3 H s
6 0.509739 1 C s 5 0.260637 1 C pz
23 0.250513 2 F s 22 0.234429 2 F pz
Vector 17 Occ=0.000000D+00 E= 4.734906D-01
MO Center= -3.1D-04, 8.9D-11, -5.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.711071 1 C s 31 -1.119921 4 H s
34 -1.119921 5 H s 28 -1.119223 3 H s
9 -0.538334 1 C pz 23 -0.482213 2 F s
13 0.339575 1 C pz 29 0.273792 3 H s
35 0.271609 5 H s 32 0.271609 4 H s
Vector 18 Occ=0.000000D+00 E= 5.538194D-01
MO Center= 2.6D-01, 4.1D-08, -2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.931534 3 H s 11 -1.931508 1 C px
7 1.045808 1 C px 32 -0.965955 4 H s
35 -0.965955 5 H s 28 -0.518682 3 H s
3 0.273734 1 C px 31 0.260576 4 H s
34 0.260576 5 H s
Vector 19 Occ=0.000000D+00 E= 5.538607D-01
MO Center= -2.6D-01, -4.1D-08, -2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -1.931226 1 C py 35 -1.673183 5 H s
32 1.673182 4 H s 8 1.045852 1 C py
34 0.450205 5 H s 31 -0.450205 4 H s
4 0.273734 1 C py
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 1.40064031
moments of inertia (a.u.)
------------------
70.045742832072 0.000000000000 0.000000000000
0.000000000000 70.049255463773 0.000000000000
0.000000000000 0.000000000000 11.406609230869
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.000107 -0.000054 -0.000054 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.852701 -11.194954 -11.194954 21.537207
2 2 0 0 -8.784888 -7.222827 -7.222827 5.660765
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000109 0.000055 0.000055 0.000000
2 0 2 0 -8.785577 -7.221429 -7.221429 5.657280
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -11.398429 -37.091907 -37.091907 62.785385
Parallel integral file used 4 records with 0 large values
-----------------------------------------
Chemical Shielding Tensors (GIAO, in ppm)
-----------------------------------------
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 9
nopen = 0
variables = 234
# of vectors = 3
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 30
#quartets = 3.714D+04 #integrals = 1.406D+05 #direct = 0.0% #cached =100.0%
Integral file = ./ch3f_unrot.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 3 Max. records in file = 5708
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Iterative solution of linear equations
No. of variables 234
No. of equations 3
Maximum subspace 30
Iterations 50
Convergence 1.0D-04
Start time 4.6
iter nsub residual time
---- ------ -------- ---------
1 3 2.27D-01 5.4
2 6 3.97D-03 6.3
3 9 3.10D-04 7.2
4 12 2.27D-05 8.1
Parallel integral file used 4 records with 0 large values
Atom: 1 C
Diamagnetic
239.7638 0.0000 0.0012
0.0000 239.7653 0.0000
0.0003 0.0000 254.4789
Paramagnetic
-153.3321 0.0000 -0.0183
0.0000 -153.3305 0.0000
-0.0164 0.0000 -66.5978
Total Shielding Tensor
86.4317 0.0000 -0.0171
0.0000 86.4348 0.0000
-0.0161 0.0000 187.8811
isotropic = 120.2492
anisotropy = 101.4478
Principal Components and Axis System
1 2 3
187.8811 86.4348 86.4317
1 -0.0002 0.0000 1.0000
2 0.0000 1.0000 0.0000
3 1.0000 0.0000 0.0002
Atom: 2 F
Diamagnetic
458.8640 0.0000 0.0022
0.0000 458.8643 0.0000
0.0005 0.0000 494.0039
Paramagnetic
23.6325 0.0000 -0.0478
0.0000 23.5982 0.0000
-0.0118 0.0000 -85.7840
Total Shielding Tensor
482.4965 0.0000 -0.0456
0.0000 482.4625 0.0000
-0.0112 0.0000 408.2199
isotropic = 457.7263
anisotropy = 37.1554
Principal Components and Axis System
1 2 3
482.4966 482.4625 408.2199
1 1.0000 0.0000 0.0006
2 0.0000 1.0000 0.0000
3 -0.0006 0.0000 1.0000
Atom: 3 H
Diamagnetic
35.1412 0.0000 -6.1067
0.0000 22.6815 0.0000
-5.6243 0.0000 28.3110
Paramagnetic
-6.4368 0.0000 4.6334
0.0000 2.9276 0.0000
1.5953 0.0000 3.2922
Total Shielding Tensor
28.7044 0.0000 -1.4733
0.0000 25.6091 0.0000
-4.0289 0.0000 31.6033
isotropic = 28.6389
anisotropy = 5.3725
Principal Components and Axis System
1 2 3
32.2206 28.0870 25.6091
1 -0.3865 0.9223 0.0000
2 0.0000 0.0000 1.0000
3 0.9223 0.3865 0.0000
Atom: 4 H
Diamagnetic
25.8028 -5.3966 3.0551
-5.3970 32.0318 -5.2901
2.8133 -4.8714 28.3178
Paramagnetic
0.5846 4.0574 -2.3187
4.0571 -4.0976 4.0148
-0.7982 1.3829 3.2902
Total Shielding Tensor
26.3874 -1.3392 0.7364
-1.3399 27.9341 -1.2753
2.0150 -3.4885 31.6080
isotropic = 28.6432
anisotropy = 5.3720
Principal Components and Axis System
1 2 3
32.2245 28.0907 25.6144
1 0.1931 -0.4611 0.8661
2 -0.3345 0.7989 0.4999
3 0.9224 0.3862 0.0000
Atom: 5 H
Diamagnetic
25.8028 5.3966 3.0551
5.3970 32.0318 5.2901
2.8133 4.8714 28.3178
Paramagnetic
0.5846 -4.0574 -2.3187
-4.0571 -4.0976 -4.0148
-0.7982 -1.3829 3.2902
Total Shielding Tensor
26.3874 1.3392 0.7364
1.3399 27.9341 1.2753
2.0150 3.4885 31.6080
isotropic = 28.6432
anisotropy = 5.3720
Principal Components and Axis System
1 2 3
32.2245 28.0907 25.6144
1 0.1931 0.4611 0.8661
2 0.3345 0.7989 -0.4999
3 0.9224 -0.3862 0.0000
Task times cpu: 7.1s wall: 8.2s
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: 412 412 1.64e+05 1483 9.46e+04 86 0 0
number of processes/call 1.07e+00 1.76e+00 1.11e+00 2.47e+00 0.00e+00
bytes total: 1.89e+07 1.36e+06 1.32e+07 2.78e+05 0.00e+00 0.00e+00
bytes remote: 9.91e+06 3.96e+05 8.38e+06 -1.50e+05 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 216800 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 48
current total bytes 0 0
maximum total bytes 3358032 22511376
maximum total K-bytes 3359 22512
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 & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, 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, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
Total times cpu: 7.1s wall: 8.3s

17
QA/tests/h2o/h2o.nw
View file

@ -1,7 +1,7 @@
echo
start h2o
restart h2o
memory global 40 mb stack 23 mb heap 5 mb
memory 1000 mb
geometry units au
O 0 0 0
@ -15,9 +15,14 @@ basis
H library 6-31g*
end
scf
rohf
singlet
dft
xc beckehandh
end
task dft optimize
task scf gradient
tddft
ecut -10
nroots 10
notriplet
end
task tddft

1615
QA/tests/h2o/h2o.out
View file

File diff suppressed because it is too large Load diff

8
QA/tests/hi_zora_so/hi_zora_so.nw
View file

@ -20,9 +20,9 @@ dft
xc b3lyp
end
relativistic
zora on
zora:cutoff 1d-30
end
#relativistic
# zora on
# zora:cutoff 1d-30
#end
task sodft