Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=48762
bylaska@archive.emsl.pnl.gov:chemdb2/16/47/nwchemarrows.out-444672-2018-11-15-1:38:59
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 90683 ########################
#
# NWChemJobId: 5bed063c49db986550721f81
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Nov 14 21:37:58 2018
# - adding tag resubmitjob:1 osmiles:CC(=O)Oc1ccccc1C(=O)[O-]:osmiles to input deck.
#
# - pubchem_synonyms = ['aspirin', 'ACETYLSALICYLIC ACID', '50-78-2', '2-Acetoxybenzoic acid', '2-(Acetyloxy)benzoic acid', 'o-Acetoxybenzoic acid', 'Acylpyrin', 'Polopiryna', 'Easprin', 'Ecotrin', 'Acetylsalicylate', 'O-Acetylsalicylic acid', 'Acenterin
#
# - queue_number = 90683
# - mformula = C9H7O4
# - name = /srv/arrows/Projects/Work/chemdb99-299448.xyz theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1}
# - smiles = CC(=O)Oc1ccccc1C(=O)[O]
# - csmiles = CC(=O)Oc1ccccc1C(=O)[O]
# - InChI = InChI=1S/C9H7O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3
# - InChIKey = XZSTVWKWQAULJQ-UHFFFAOYSA-N
# - pubchem_cid = 2244
# - pubchem_smiles = CC(=O)OC1=CC=CC=C1C(=O)O
# - pubchem_iupac = 2-acetyloxybenzoic acid
# - pubchem_synonym0 = aspirin
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe
# - basis = 50.000000
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe
# - basis_property = 50.000000
# - basisHZ_property = default
# - type = ovb
# - solvation_type = None
# - charge = -1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# O O.
# __
# __ \__ __
# \_ \__ __/
# \_ \___/
# \_ _/
# \_
# |
# |
# |
# |
# |
# |
# |
# |
# O O __ H
# __ __ _/ \_ _/
# __ \__ _/ \_ __/ __ \__ _/
# \__ \__ _/ \_ __/ \__ \__ _/
# \__ \__/ \_ _/ \_ \_ _/
# \_/ \___/ \_ \_
# | | |
# | | | |
# | | | |
# | \ | |
# | | | |
# | | | |
# | | | |
# | | | _/ |
# ___________ H _ _/ _|
# _/ \ __/ \_ _/ _/ \_
# __/ \ __/ \_ _/ __/ \__
# __/ | __/ \__ / __/ \__
# \ \_ _/
# H \ H \__/ H
# \ |
# |
# |
# H |
# |
# |
# |
#
#
# H
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe formula=C9H7O4 charge=-1 mult=1 machinejob:Shirky "
#vtag= resubmitjob:1 osmiles:CC(=O)Oc1ccccc1C(=O)[O-]:osmiles
echo
start pspw-pbe-C9H7O4-90683
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym noautoz
C -3.25242985 -0.61448756 0.59022888
C -1.79092544 -0.77338485 0.87213672
O -1.27513999 -1.75454001 1.34170495
O -1.18145333 0.49763713 0.97122180
C 0.16491393 0.55280265 0.71702727
C 0.95054043 1.23518774 1.63557434
C 2.30407705 1.39516238 1.40933882
C 2.87422795 0.86671901 0.26142282
C 2.07667906 0.20039036 -0.65046948
C 0.71258731 0.02703951 -0.45440512
C -0.10529736 -0.65628327 -1.55452540
O 0.49515218 -0.91512260 -2.61166987
O -1.32745636 -0.87710593 -1.29984084
H -3.61438570 -1.53321449 0.15808231
H -3.43371499 0.20240397 -0.08737648
H -3.77319478 -0.43634810 1.52639248
H 0.48134737 1.62576839 2.51980749
H 2.90800062 1.92098106 2.12754629
H 3.92780489 0.98059532 0.07795426
H 2.47601667 -0.19752889 -1.56527544
end
nwpw
cutoff 50.000000
mult 1
xc pbe96
lmbfgs
end
nwpw
simulation_cell
boundary_conditions aperiodic
lattice_vectors
-27.952898 -8.606149 -0.081920
-5.423018 17.696575 -8.670530
-3.275811 10.417980 23.311993
end
end
driver; default; diagonal_hessian; maxiter 50; clear; end
task pspw optimize ignore
task pspw freq numerical
### Generating HOMO and LUMO Gaussian cube files ###
nwpw
virtual 8
dplot
orbital 1 homo-restricted.cube
density total density.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe-C9H7O4-90683.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 90683 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
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 = arrow9
program = /home/bylaska/bin/nwchem
date = Wed Nov 14 22:20:08 2018
compiled = Thu_Oct_18_14:55:53_2018
source = /home/bylaska/nwchem-releases/nwchem-new
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = pspw-pbe-C9H7O4-90683.
data base = /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe formula=C9H7O4 charge=-1 mult=1 machinejob:Shirky
------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
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 -3.21228934 -0.52382607 0.49424574
2 C 6.0000 -1.75078493 -0.68272336 0.77615358
3 O 8.0000 -1.23499948 -1.66387852 1.24572181
4 O 8.0000 -1.14131282 0.58829862 0.87523866
5 C 6.0000 0.20505444 0.64346414 0.62104413
6 C 6.0000 0.99068094 1.32584923 1.53959120
7 C 6.0000 2.34421756 1.48582387 1.31335568
8 C 6.0000 2.91436846 0.95738050 0.16543968
9 C 6.0000 2.11681957 0.29105185 -0.74645262
10 C 6.0000 0.75272782 0.11770100 -0.55038826
11 C 6.0000 -0.06515685 -0.56562178 -1.65050854
12 O 8.0000 0.53529269 -0.82446111 -2.70765301
13 O 8.0000 -1.28731585 -0.78644444 -1.39582398
14 H 1.0000 -3.57424519 -1.44255300 0.06209917
15 H 1.0000 -3.39357448 0.29306546 -0.18335962
16 H 1.0000 -3.73305427 -0.34568661 1.43040934
17 H 1.0000 0.52148788 1.71642988 2.42382435
18 H 1.0000 2.94814113 2.01164255 2.03156315
19 H 1.0000 3.96794540 1.07125681 -0.01802888
20 H 1.0000 2.51615718 -0.10686740 -1.66125858
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 780.5696766274
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
20
geometry
C -3.21228934 -0.52382607 0.49424574
C -1.75078493 -0.68272336 0.77615358
O -1.23499948 -1.66387852 1.24572181
O -1.14131282 0.58829862 0.87523866
C 0.20505444 0.64346414 0.62104413
C 0.99068094 1.32584923 1.53959120
C 2.34421756 1.48582387 1.31335568
C 2.91436846 0.95738050 0.16543968
C 2.11681957 0.29105185 -0.74645262
C 0.75272782 0.11770100 -0.55038826
C -0.06515685 -0.56562178 -1.65050854
O 0.53529269 -0.82446111 -2.70765301
O -1.28731585 -0.78644444 -1.39582398
H -3.57424519 -1.44255300 0.06209917
H -3.39357448 0.29306546 -0.18335962
H -3.73305427 -0.34568661 1.43040934
H 0.52148788 1.71642988 2.42382435
H 2.94814113 2.01164255 2.03156315
H 3.96794540 1.07125681 -0.01802888
H 2.51615718 -0.10686740 -1.66125858
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.82873 | 1.49690
3 O | 2 C | 2.27490 | 1.20382
4 O | 2 C | 2.67032 | 1.41307
5 C | 4 O | 2.59131 | 1.37126
6 C | 5 C | 2.62297 | 1.38802
7 C | 6 C | 2.61086 | 1.38161
8 C | 7 C | 2.61987 | 1.38637
9 C | 8 C | 2.61276 | 1.38262
10 C | 5 C | 2.63793 | 1.39593
10 C | 9 C | 2.62477 | 1.38897
11 C | 10 C | 2.89451 | 1.53171
12 O | 11 C | 2.34896 | 1.24302
13 O | 11 C | 2.39578 | 1.26779
14 H | 1 C | 2.03689 | 1.07788
15 H | 1 C | 2.03471 | 1.07672
16 H | 1 C | 2.05219 | 1.08597
17 H | 6 C | 2.03052 | 1.07451
18 H | 7 C | 2.03269 | 1.07565
19 H | 8 C | 2.03236 | 1.07548
20 H | 9 C | 2.03062 | 1.07456
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 14 H | 108.23
2 C | 1 C | 15 H | 111.31
2 C | 1 C | 16 H | 108.86
14 H | 1 C | 15 H | 109.74
14 H | 1 C | 16 H | 108.93
15 H | 1 C | 16 H | 109.71
1 C | 2 C | 3 O | 125.33
1 C | 2 C | 4 O | 109.81
3 O | 2 C | 4 O | 121.40
2 C | 4 O | 5 C | 116.53
4 O | 5 C | 6 C | 116.93
4 O | 5 C | 10 C | 121.71
6 C | 5 C | 10 C | 121.23
5 C | 6 C | 7 C | 120.20
5 C | 6 C | 17 H | 118.43
7 C | 6 C | 17 H | 121.36
6 C | 7 C | 8 C | 119.63
6 C | 7 C | 18 H | 119.82
8 C | 7 C | 18 H | 120.55
7 C | 8 C | 9 C | 119.51
7 C | 8 C | 19 H | 120.25
9 C | 8 C | 19 H | 120.24
8 C | 9 C | 10 C | 122.25
8 C | 9 C | 20 H | 121.71
10 C | 9 C | 20 H | 116.04
5 C | 10 C | 9 C | 117.18
5 C | 10 C | 11 C | 124.14
9 C | 10 C | 11 C | 118.60
10 C | 11 C | 12 O | 116.47
10 C | 11 C | 13 O | 116.63
12 O | 11 C | 13 O | 126.89
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe formula=C9H7O4 charge=-1 mult=1 machinejob:Shirky
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
USING A DIAGONAL HESSIAN !!!!!!!!!!!!!!!!
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "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 -3.21228934 -0.52382607 0.49424574
2 C 6.0000 -1.75078493 -0.68272336 0.77615358
3 O 8.0000 -1.23499948 -1.66387852 1.24572181
4 O 8.0000 -1.14131282 0.58829862 0.87523866
5 C 6.0000 0.20505444 0.64346414 0.62104413
6 C 6.0000 0.99068094 1.32584923 1.53959120
7 C 6.0000 2.34421756 1.48582387 1.31335568
8 C 6.0000 2.91436846 0.95738050 0.16543968
9 C 6.0000 2.11681957 0.29105185 -0.74645262
10 C 6.0000 0.75272782 0.11770100 -0.55038826
11 C 6.0000 -0.06515685 -0.56562178 -1.65050854
12 O 8.0000 0.53529269 -0.82446111 -2.70765301
13 O 8.0000 -1.28731585 -0.78644444 -1.39582398
14 H 1.0000 -3.57424519 -1.44255300 0.06209917
15 H 1.0000 -3.39357448 0.29306546 -0.18335962
16 H 1.0000 -3.73305427 -0.34568661 1.43040934
17 H 1.0000 0.52148788 1.71642988 2.42382435
18 H 1.0000 2.94814113 2.01164255 2.03156315
19 H 1.0000 3.96794540 1.07125681 -0.01802888
20 H 1.0000 2.51615718 -0.10686740 -1.66125858
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 780.5696766274
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Nov 14 22:20:08 2018 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for C
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for O
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for H
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
random planewave guess, initial psi:pspw-pbe-C9H7O4-90683.movecs
- spin, nalpha, nbeta: 1 34 0
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
Warning - Gram-Schmidt being performed on psi: 34.000000000000000 21.884213912704098 33.999999999999986 12.115786087295902
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 9 O : 4 H : 7
number of electrons: spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
number of orbitals : spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
reciprocal: b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
lattice: a= 29.248 b= 20.439 c= 25.743
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 15389.3
density cutoff= 25.000 fft= 70x 48x 60( 45914 waves 1434 per task)
wavefnc cutoff= 12.500 fft= 70x 48x 60( 16212 waves 506 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Nov 14 22:20:16 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.1124677541E+03 -0.13244E+01 0.12604E+02
- 10 steepest descent iterations performed
20 -0.1165139821E+03 -0.11285E+00 0.11351E+00
- 10 steepest descent iterations performed
30 -0.1169091084E+03 -0.53106E-02 0.14567E-01
40 -0.1169260063E+03 -0.22952E-03 0.49851E-03
50 -0.1169264729E+03 -0.64804E-05 0.86553E-05
60 -0.1169264880E+03 -0.24066E-06 0.23118E-06
70 -0.1169264884E+03 -0.96425E-07 0.26296E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Nov 14 22:20:40 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 34.00000 down= 34.00000 (real space)
total energy : -0.1169264884E+03 ( -0.58463E+01/ion)
total orbital energy: -0.2334518462E+02 ( -0.68662E+00/electron)
hartree energy : 0.5032951065E+03 ( 0.14803E+02/electron)
exc-corr energy : -0.3189933988E+02 ( -0.93822E+00/electron)
ion-ion energy : 0.4001777495E+03 ( 0.20009E+02/ion)
kinetic (planewave) : 0.7712648884E+02 ( 0.22684E+01/electron)
V_local (planewave) : -0.1065521994E+04 ( -0.31339E+02/electron)
V_nl (planewave) : -0.1044992733E+00 ( -0.30735E-02/electron)
V_Coul (planewave) : 0.1006590213E+04 ( 0.29606E+02/electron)
V_xc. (planewave) : -0.4143539314E+02 ( -0.12187E+01/electron)
Virial Coefficient : -0.1302686988E+01
orbital energies:
-0.2778698E-01 ( -0.756eV)
-0.4394951E-01 ( -1.196eV)
-0.5155862E-01 ( -1.403eV)
-0.7363388E-01 ( -2.004eV)
-0.8864600E-01 ( -2.412eV)
-0.1010569E+00 ( -2.750eV)
-0.1341984E+00 ( -3.652eV)
-0.1763762E+00 ( -4.799eV)
-0.1806567E+00 ( -4.916eV)
-0.1970848E+00 ( -5.363eV)
-0.2017538E+00 ( -5.490eV)
-0.2133345E+00 ( -5.805eV)
-0.2157985E+00 ( -5.872eV)
-0.2316434E+00 ( -6.303eV)
-0.2378585E+00 ( -6.473eV)
-0.2439122E+00 ( -6.637eV)
-0.2579647E+00 ( -7.020eV)
-0.2815807E+00 ( -7.662eV)
-0.2927492E+00 ( -7.966eV)
-0.2950186E+00 ( -8.028eV)
-0.3096188E+00 ( -8.425eV)
-0.3318961E+00 ( -9.031eV)
-0.3510953E+00 ( -9.554eV)
-0.3960335E+00 ( -10.777eV)
-0.4309224E+00 ( -11.726eV)
-0.4541022E+00 ( -12.357eV)
-0.5409300E+00 ( -14.720eV)
-0.5604541E+00 ( -15.251eV)
-0.5761965E+00 ( -15.679eV)
-0.6605543E+00 ( -17.975eV)
-0.8027855E+00 ( -21.845eV)
-0.8685445E+00 ( -23.634eV)
-0.8882755E+00 ( -24.171eV)
-0.9546214E+00 ( -25.977eV)
Total PSPW energy : -0.1169264884E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0686, -0.0409, -0.0267 )
spin down ( -0.0686, -0.0409, -0.0267 )
total ( -0.0686, -0.0409, -0.0267 )
ionic ( -0.0658, -0.0205, 0.0011 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2516, 1.4139, 1.8890 ) au
|mu| = 2.3729 au, 6.0310 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
== Timing ==
cputime in seconds
prologue : 0.772150E+01
main loop : 0.243579E+02
epilogue : 0.561014E+00
total : 0.326404E+02
cputime/step: 0.139188E+00 ( 175 evalulations, 63 linesearches)
Time spent doing total step percent
total time : 0.326721E+02 0.186698E+00 100.0 %
i/o time : 0.591174E+01 0.337814E-01 18.1 %
FFTs : 0.505907E+01 0.289090E-01 15.5 %
dot products : 0.165748E+01 0.947130E-02 5.1 %
geodesic : 0.268328E+01 0.153330E-01 8.2 %
ffm_dgemm : 0.406661E+00 0.232378E-02 1.2 %
fmf_dgemm : 0.146504E+01 0.837168E-02 4.5 %
mmm_dgemm : 0.904146E-01 0.516655E-03 0.3 %
m_diagonalize : 0.685031E-01 0.391446E-03 0.2 %
exchange correlation : 0.314684E+01 0.179820E-01 9.6 %
local pseudopotentials : 0.698662E-01 0.399235E-03 0.2 %
non-local pseudopotentials : 0.204567E+01 0.116896E-01 6.3 %
structure factors : 0.401770E-01 0.229583E-03 0.1 %
phase factors : 0.751009E-04 0.429148E-06 0.0 %
masking and packing : 0.293532E+01 0.167733E-01 9.0 %
queue fft : 0.114633E+02 0.655048E-01 35.1 %
queue fft (serial) : 0.423412E+01 0.241950E-01 13.0 %
queue fft (message passing): 0.709084E+01 0.405191E-01 21.7 %
non-local psp FFM : 0.702002E+00 0.401144E-02 2.1 %
non-local psp FMF : 0.128713E+01 0.735503E-02 3.9 %
non-local psp FFM A : 0.241054E-01 0.137745E-03 0.1 %
non-local psp FFM B : 0.511700E+00 0.292400E-02 1.6 %
>>> JOB COMPLETED AT Wed Nov 14 22:20:41 2018 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Nov 14 22:20:41 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 70 48 60
ngrid: 96 70 84
Error reading psi - bad grid
nfft : 70 48 60
ngrid: 96 70 84
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C9H7O4-90683.movecs
new_filename: pspw-pbe-C9H7O4-90683.movecs
converting : 70x 48x 60 --> 96x 70x 84
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
converting .... psi: 27 spin: 1
converting .... psi: 28 spin: 1
converting .... psi: 29 spin: 1
converting .... psi: 30 spin: 1
converting .... psi: 31 spin: 1
converting .... psi: 32 spin: 1
converting .... psi: 33 spin: 1
converting .... psi: 34 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 9 O : 4 H : 7
number of electrons: spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
number of orbitals : spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
reciprocal: b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
lattice: a= 29.248 b= 20.439 c= 25.743
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 15389.3
density cutoff= 50.000 fft= 96x 70x 84( 129907 waves 4059 per task)
wavefnc cutoff= 25.000 fft= 96x 70x 84( 45914 waves 1434 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Nov 14 22:21:11 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1193013806E+03 -0.79369E-03 0.25616E+00
20 -0.1193029466E+03 -0.20265E-04 0.50207E-04
30 -0.1193030095E+03 -0.15255E-05 0.15246E-05
40 -0.1193030144E+03 -0.12759E-06 0.57379E-07
50 -0.1193030146E+03 -0.81254E-07 0.52470E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Nov 14 22:21:42 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 34.00000 down= 34.00000 (real space)
total energy : -0.1193030146E+03 ( -0.59652E+01/ion)
total orbital energy: -0.2253497197E+02 ( -0.66279E+00/electron)
hartree energy : 0.5066478554E+03 ( 0.14901E+02/electron)
exc-corr energy : -0.3245307512E+02 ( -0.95450E+00/electron)
ion-ion energy : 0.4001777495E+03 ( 0.20009E+02/ion)
kinetic (planewave) : 0.8426221596E+02 ( 0.24783E+01/electron)
V_local (planewave) : -0.1073470503E+04 ( -0.31573E+02/electron)
V_nl (planewave) : -0.4467257731E+01 ( -0.13139E+00/electron)
V_Coul (planewave) : 0.1013295711E+04 ( 0.29803E+02/electron)
V_xc. (planewave) : -0.4215513833E+02 ( -0.12399E+01/electron)
Virial Coefficient : -0.1267438634E+01
orbital energies:
-0.3855890E-01 ( -1.049eV)
-0.5265965E-01 ( -1.433eV)
-0.6144304E-01 ( -1.672eV)
-0.8195599E-01 ( -2.230eV)
-0.9551270E-01 ( -2.599eV)
-0.1049801E+00 ( -2.857eV)
-0.1402997E+00 ( -3.818eV)
-0.1760828E+00 ( -4.791eV)
-0.1816374E+00 ( -4.943eV)
-0.1972128E+00 ( -5.366eV)
-0.2007532E+00 ( -5.463eV)
-0.2038212E+00 ( -5.546eV)
-0.2133315E+00 ( -5.805eV)
-0.2296118E+00 ( -6.248eV)
-0.2336091E+00 ( -6.357eV)
-0.2351032E+00 ( -6.398eV)
-0.2586096E+00 ( -7.037eV)
-0.2796470E+00 ( -7.610eV)
-0.2814244E+00 ( -7.658eV)
-0.2923668E+00 ( -7.956eV)
-0.3042350E+00 ( -8.279eV)
-0.3178397E+00 ( -8.649eV)
-0.3425596E+00 ( -9.322eV)
-0.3896476E+00 ( -10.603eV)
-0.4283309E+00 ( -11.656eV)
-0.4491119E+00 ( -12.221eV)
-0.5333385E+00 ( -14.513eV)
-0.5564813E+00 ( -15.143eV)
-0.5677981E+00 ( -15.451eV)
-0.6552133E+00 ( -17.829eV)
-0.7063276E+00 ( -19.220eV)
-0.7881660E+00 ( -21.447eV)
-0.7973151E+00 ( -21.696eV)
-0.8725003E+00 ( -23.742eV)
Total PSPW energy : -0.1193030146E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0698, -0.0433, -0.0276 )
spin down ( -0.0698, -0.0433, -0.0276 )
total ( -0.0698, -0.0433, -0.0276 )
ionic ( -0.0658, -0.0205, 0.0011 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3361, 1.5747, 1.9552 ) au
|mu| = 2.5329 au, 6.4377 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
== Timing ==
cputime in seconds
prologue : 0.293663E+02
main loop : 0.318889E+02
epilogue : 0.166364E+01
total : 0.629189E+02
cputime/step: 0.335673E+00 ( 95 evalulations, 42 linesearches)
Time spent doing total step percent
total time : 0.629524E+02 0.662657E+00 100.0 %
i/o time : 0.146147E+02 0.153839E+00 23.2 %
FFTs : 0.717855E+01 0.755637E-01 11.4 %
dot products : 0.149593E+01 0.157467E-01 2.4 %
geodesic : 0.351852E+01 0.370370E-01 5.6 %
ffm_dgemm : 0.464050E+00 0.488474E-02 0.7 %
fmf_dgemm : 0.274491E+01 0.288937E-01 4.4 %
mmm_dgemm : 0.392895E-01 0.413573E-03 0.1 %
m_diagonalize : 0.478320E-01 0.503495E-03 0.1 %
exchange correlation : 0.359934E+01 0.378878E-01 5.7 %
local pseudopotentials : 0.192311E+00 0.202432E-02 0.3 %
non-local pseudopotentials : 0.309569E+01 0.325862E-01 4.9 %
structure factors : 0.606272E-01 0.638181E-03 0.1 %
phase factors : 0.110865E-03 0.116700E-05 0.0 %
masking and packing : 0.276747E+01 0.291313E-01 4.4 %
queue fft : 0.135165E+02 0.142279E+00 21.5 %
queue fft (serial) : 0.661079E+01 0.695873E-01 10.5 %
queue fft (message passing): 0.669013E+01 0.704224E-01 10.6 %
non-local psp FFM : 0.100347E+01 0.105629E-01 1.6 %
non-local psp FMF : 0.201060E+01 0.211642E-01 3.2 %
non-local psp FFM A : 0.423647E-01 0.445944E-03 0.1 %
non-local psp FFM B : 0.840103E+00 0.884319E-02 1.3 %
>>> JOB COMPLETED AT Wed Nov 14 22:21:44 2018 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Nov 14 22:21:44 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 96 70 84
ngrid: 120 84 108
Error reading psi - bad grid
nfft : 96 70 84
ngrid: 120 84 108
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C9H7O4-90683.movecs
new_filename: pspw-pbe-C9H7O4-90683.movecs
converting : 96x 70x 84 --> 120x 84x108
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
converting .... psi: 27 spin: 1
converting .... psi: 28 spin: 1
converting .... psi: 29 spin: 1
converting .... psi: 30 spin: 1
converting .... psi: 31 spin: 1
converting .... psi: 32 spin: 1
converting .... psi: 33 spin: 1
converting .... psi: 34 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 9 O : 4 H : 7
number of electrons: spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
number of orbitals : spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
reciprocal: b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
lattice: a= 29.248 b= 20.439 c= 25.743
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 15389.3
density cutoff= 75.000 fft=120x 84x108( 238649 waves 7457 per task)
wavefnc cutoff= 37.500 fft=120x 84x108( 84418 waves 2638 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Nov 14 22:22:30 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1193876308E+03 -0.88927E-05 0.12300E-02
20 -0.1193876511E+03 -0.46224E-06 0.62214E-06
30 -0.1193876525E+03 -0.91970E-07 0.17111E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Nov 14 22:23:08 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 34.00000 down= 34.00000 (real space)
total energy : -0.1193876525E+03 ( -0.59694E+01/ion)
total orbital energy: -0.2244151397E+02 ( -0.66004E+00/electron)
hartree energy : 0.5068285121E+03 ( 0.14907E+02/electron)
exc-corr energy : -0.3247390657E+02 ( -0.95511E+00/electron)
ion-ion energy : 0.4001777495E+03 ( 0.20009E+02/ion)
kinetic (planewave) : 0.8452944698E+02 ( 0.24862E+01/electron)
V_local (planewave) : -0.1073792630E+04 ( -0.31582E+02/electron)
V_nl (planewave) : -0.4656824303E+01 ( -0.13697E+00/electron)
V_Coul (planewave) : 0.1013657024E+04 ( 0.29813E+02/electron)
V_xc. (planewave) : -0.4217853070E+02 ( -0.12405E+01/electron)
Virial Coefficient : -0.1265487529E+01
orbital energies:
-0.3688450E-01 ( -1.004eV)
-0.5117692E-01 ( -1.393eV)
-0.6015005E-01 ( -1.637eV)
-0.8101106E-01 ( -2.204eV)
-0.9426934E-01 ( -2.565eV)
-0.1041387E+00 ( -2.834eV)
-0.1393328E+00 ( -3.791eV)
-0.1750822E+00 ( -4.764eV)
-0.1806604E+00 ( -4.916eV)
-0.1962996E+00 ( -5.342eV)
-0.1995721E+00 ( -5.431eV)
-0.2024458E+00 ( -5.509eV)
-0.2124552E+00 ( -5.781eV)
-0.2286315E+00 ( -6.221eV)
-0.2324529E+00 ( -6.325eV)
-0.2343558E+00 ( -6.377eV)
-0.2579523E+00 ( -7.019eV)
-0.2787592E+00 ( -7.585eV)
-0.2801533E+00 ( -7.623eV)
-0.2914689E+00 ( -7.931eV)
-0.3032990E+00 ( -8.253eV)
-0.3165602E+00 ( -8.614eV)
-0.3414204E+00 ( -9.291eV)
-0.3884874E+00 ( -10.571eV)
-0.4270835E+00 ( -11.622eV)
-0.4477822E+00 ( -12.185eV)
-0.5318038E+00 ( -14.471eV)
-0.5548558E+00 ( -15.099eV)
-0.5661809E+00 ( -15.407eV)
-0.6534806E+00 ( -17.782eV)
-0.7031551E+00 ( -19.134eV)
-0.7851823E+00 ( -21.366eV)
-0.7944826E+00 ( -21.619eV)
-0.8697305E+00 ( -23.667eV)
Total PSPW energy : -0.1193876525E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0696, -0.0431, -0.0275 )
spin down ( -0.0696, -0.0431, -0.0275 )
total ( -0.0696, -0.0431, -0.0275 )
ionic ( -0.0658, -0.0205, 0.0011 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3236, 1.5629, 1.9451 ) au
|mu| = 2.5161 au, 6.3949 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
== Timing ==
cputime in seconds
prologue : 0.459918E+02
main loop : 0.380208E+02
epilogue : 0.382874E+01
total : 0.878414E+02
cputime/step: 0.623292E+00 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.878734E+02 0.144055E+01 100.0 %
i/o time : 0.282660E+02 0.463378E+00 32.2 %
FFTs : 0.868622E+01 0.142397E+00 9.9 %
dot products : 0.167591E+01 0.274739E-01 1.9 %
geodesic : 0.370412E+01 0.607233E-01 4.2 %
ffm_dgemm : 0.520770E+00 0.853721E-02 0.6 %
fmf_dgemm : 0.328573E+01 0.538644E-01 3.7 %
mmm_dgemm : 0.267339E-01 0.438260E-03 0.0 %
m_diagonalize : 0.323648E-01 0.530571E-03 0.0 %
exchange correlation : 0.416635E+01 0.683008E-01 4.7 %
local pseudopotentials : 0.373417E+00 0.612159E-02 0.4 %
non-local pseudopotentials : 0.424118E+01 0.695275E-01 4.8 %
structure factors : 0.815170E-01 0.133634E-02 0.1 %
phase factors : 0.141144E-03 0.231383E-05 0.0 %
masking and packing : 0.327164E+01 0.536334E-01 3.7 %
queue fft : 0.150863E+02 0.247316E+00 17.2 %
queue fft (serial) : 0.721878E+01 0.118341E+00 8.2 %
queue fft (message passing): 0.754774E+01 0.123734E+00 8.6 %
non-local psp FFM : 0.137629E+01 0.225621E-01 1.6 %
non-local psp FMF : 0.275034E+01 0.450876E-01 3.1 %
non-local psp FFM A : 0.590912E-01 0.968708E-03 0.1 %
non-local psp FFM B : 0.118270E+01 0.193886E-01 1.3 %
>>> JOB COMPLETED AT Wed Nov 14 22:23:12 2018 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Nov 14 22:23:12 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 120 84 108
ngrid: 140 96 120
Error reading psi - bad grid
nfft : 120 84 108
ngrid: 140 96 120
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C9H7O4-90683.movecs
new_filename: pspw-pbe-C9H7O4-90683.movecs
converting : 120x 84x108 --> 140x 96x120
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
converting .... psi: 27 spin: 1
converting .... psi: 28 spin: 1
converting .... psi: 29 spin: 1
converting .... psi: 30 spin: 1
converting .... psi: 31 spin: 1
converting .... psi: 32 spin: 1
converting .... psi: 33 spin: 1
converting .... psi: 34 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 9 O : 4 H : 7
number of electrons: spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
number of orbitals : spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
reciprocal: b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
lattice: a= 29.248 b= 20.439 c= 25.743
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 15389.3
density cutoff=100.000 fft=140x 96x120( 367373 waves 11480 per task)
wavefnc cutoff= 50.000 fft=140x 96x120( 129907 waves 4059 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Nov 14 22:24:18 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1194371719E+03 -0.12373E-05 0.10286E-02
20 -0.1194371744E+03 -0.95810E-07 0.43786E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Nov 14 22:24:59 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 34.00000 down= 34.00000 (real space)
total energy : -0.1194371744E+03 ( -0.59719E+01/ion)
total orbital energy: -0.2243445501E+02 ( -0.65984E+00/electron)
hartree energy : 0.5068885875E+03 ( 0.14908E+02/electron)
exc-corr energy : -0.3249115746E+02 ( -0.95562E+00/electron)
ion-ion energy : 0.4001777495E+03 ( 0.20009E+02/ion)
kinetic (planewave) : 0.8468865397E+02 ( 0.24908E+01/electron)
V_local (planewave) : -0.1073946189E+04 ( -0.31587E+02/electron)
V_nl (planewave) : -0.4754818929E+01 ( -0.13985E+00/electron)
V_Coul (planewave) : 0.1013777175E+04 ( 0.29817E+02/electron)
V_xc. (planewave) : -0.4219927606E+02 ( -0.12412E+01/electron)
Virial Coefficient : -0.1264905084E+01
orbital energies:
-0.3735447E-01 ( -1.016eV)
-0.5150828E-01 ( -1.402eV)
-0.6057367E-01 ( -1.648eV)
-0.8131449E-01 ( -2.213eV)
-0.9458746E-01 ( -2.574eV)
-0.1043041E+00 ( -2.838eV)
-0.1396632E+00 ( -3.800eV)
-0.1752074E+00 ( -4.768eV)
-0.1808297E+00 ( -4.921eV)
-0.1964149E+00 ( -5.345eV)
-0.1997134E+00 ( -5.435eV)
-0.2024305E+00 ( -5.508eV)
-0.2125579E+00 ( -5.784eV)
-0.2286752E+00 ( -6.223eV)
-0.2323136E+00 ( -6.322eV)
-0.2343634E+00 ( -6.377eV)
-0.2580377E+00 ( -7.022eV)
-0.2788315E+00 ( -7.587eV)
-0.2799488E+00 ( -7.618eV)
-0.2915461E+00 ( -7.933eV)
-0.3033481E+00 ( -8.255eV)
-0.3164304E+00 ( -8.611eV)
-0.3413559E+00 ( -9.289eV)
-0.3884959E+00 ( -10.572eV)
-0.4270833E+00 ( -11.622eV)
-0.4478054E+00 ( -12.186eV)
-0.5316581E+00 ( -14.467eV)
-0.5547621E+00 ( -15.096eV)
-0.5660422E+00 ( -15.403eV)
-0.6533428E+00 ( -17.779eV)
-0.7015212E+00 ( -19.090eV)
-0.7838604E+00 ( -21.330eV)
-0.7929809E+00 ( -21.578eV)
-0.8683652E+00 ( -23.630eV)
Total PSPW energy : -0.1194371744E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0697, -0.0432, -0.0275 )
spin down ( -0.0697, -0.0432, -0.0275 )
total ( -0.0697, -0.0432, -0.0275 )
ionic ( -0.0658, -0.0205, 0.0011 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3254, 1.5671, 1.9466 ) au
|mu| = 2.5201 au, 6.4051 Debye
Translation force removed: ( -0.00001 -0.00000 0.00009)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000047 -0.000095 -0.000172 )
2 C ( 0.000043 -0.000242 -0.000110 )
3 O ( -0.000339 -0.000347 0.000004 )
4 O ( -0.000116 0.000256 0.000839 )
5 C ( 0.000025 0.000064 -0.000254 )
6 C ( 0.000052 0.000121 -0.000225 )
7 C ( 0.000121 -0.000010 0.000078 )
8 C ( 0.000009 0.000051 -0.000034 )
9 C ( 0.000017 0.000020 -0.000125 )
10 C ( -0.000055 -0.000077 -0.000106 )
11 C ( 0.000164 0.000065 0.000032 )
12 O ( 0.000138 -0.000068 -0.000297 )
13 O ( 0.000054 0.000238 0.000236 )
14 H ( 0.000028 -0.000008 -0.000118 )
15 H ( 0.000033 0.000015 -0.000112 )
16 H ( 0.000016 0.000006 -0.000141 )
17 H ( 0.000014 -0.000028 -0.000096 )
18 H ( 0.000012 0.000047 -0.000117 )
19 H ( 0.000019 -0.000004 -0.000087 )
20 H ( 0.000003 -0.000047 -0.000084 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.129719E-02
|F|/nion = 0.648593E-04
max|Fatom|= 0.885297E-03 ( 0.046eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
== Timing ==
cputime in seconds
prologue : 0.649768E+02
main loop : 0.427934E+02
epilogue : 0.575161E+01
total : 0.113522E+03
cputime/step: 0.101889E+01 ( 42 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.113556E+03 0.270371E+01 100.0 %
i/o time : 0.423252E+02 0.100774E+01 37.3 %
FFTs : 0.905345E+01 0.215558E+00 8.0 %
dot products : 0.220407E+01 0.524779E-01 1.9 %
geodesic : 0.400346E+01 0.953204E-01 3.5 %
ffm_dgemm : 0.524596E+00 0.124904E-01 0.5 %
fmf_dgemm : 0.356919E+01 0.849808E-01 3.1 %
mmm_dgemm : 0.334477E-01 0.796375E-03 0.0 %
m_diagonalize : 0.194406E-01 0.462873E-03 0.0 %
exchange correlation : 0.440305E+01 0.104835E+00 3.9 %
local pseudopotentials : 0.128634E+01 0.306272E-01 1.1 %
non-local pseudopotentials : 0.613398E+01 0.146047E+00 5.4 %
structure factors : 0.115366E+00 0.274680E-02 0.1 %
phase factors : 0.163078E-03 0.388282E-05 0.0 %
masking and packing : 0.294260E+01 0.700618E-01 2.6 %
queue fft : 0.164296E+02 0.391182E+00 14.5 %
queue fft (serial) : 0.723808E+01 0.172335E+00 6.4 %
queue fft (message passing): 0.884878E+01 0.210685E+00 7.8 %
non-local psp FFM : 0.162341E+01 0.386526E-01 1.4 %
non-local psp FMF : 0.414167E+01 0.986112E-01 3.6 %
non-local psp FFM A : 0.801994E-01 0.190951E-02 0.1 %
non-local psp FFM B : 0.140348E+01 0.334162E-01 1.2 %
>>> JOB COMPLETED AT Wed Nov 14 22:25:05 2018 <<<
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -119.43717439 0.0D+00 0.00084 0.00017 0.00000 0.00000 297.9
ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Nov 14 22:25:06 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 9 O : 4 H : 7
number of electrons: spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
number of orbitals : spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
reciprocal: b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
lattice: a= 29.248 b= 20.439 c= 25.743
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 15389.3
density cutoff=100.000 fft=140x 96x120( 367373 waves 11480 per task)
wavefnc cutoff= 50.000 fft=140x 96x120( 129907 waves 4059 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Nov 14 22:25:30 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1194345976E+03 -0.25479E-03 0.53807E-02
20 -0.1194353864E+03 -0.17847E-04 0.12483E-04
30 -0.1194354465E+03 -0.17152E-05 0.17778E-05
40 -0.1194354528E+03 -0.22854E-06 0.13314E-06
50 -0.1194354537E+03 -0.99634E-07 0.19403E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Nov 14 22:27:11 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 34.00000 down= 34.00000 (real space)
total energy : -0.1194354537E+03 ( -0.59718E+01/ion)
total orbital energy: -0.2243341512E+02 ( -0.65981E+00/electron)
hartree energy : 0.5068154188E+03 ( 0.14906E+02/electron)
exc-corr energy : -0.3248741875E+02 ( -0.95551E+00/electron)
ion-ion energy : 0.4001064179E+03 ( 0.20005E+02/ion)
kinetic (planewave) : 0.8467443997E+02 ( 0.24904E+01/electron)
V_local (planewave) : -0.1073792960E+04 ( -0.31582E+02/electron)
V_nl (planewave) : -0.4751351616E+01 ( -0.13975E+00/electron)
V_Coul (planewave) : 0.1013630838E+04 ( 0.29813E+02/electron)
V_xc. (planewave) : -0.4219438106E+02 ( -0.12410E+01/electron)
Virial Coefficient : -0.1264937272E+01
orbital energies:
-0.3752040E-01 ( -1.021eV)
-0.5154784E-01 ( -1.403eV)
-0.6069320E-01 ( -1.652eV)
-0.8115290E-01 ( -2.208eV)
-0.9410914E-01 ( -2.561eV)
-0.1042522E+00 ( -2.837eV)
-0.1406065E+00 ( -3.826eV)
-0.1754121E+00 ( -4.773eV)
-0.1808192E+00 ( -4.920eV)
-0.1966448E+00 ( -5.351eV)
-0.2000282E+00 ( -5.443eV)
-0.2025246E+00 ( -5.511eV)
-0.2121774E+00 ( -5.774eV)
-0.2286798E+00 ( -6.223eV)
-0.2321463E+00 ( -6.317eV)
-0.2344002E+00 ( -6.378eV)
-0.2577769E+00 ( -7.015eV)
-0.2783231E+00 ( -7.574eV)
-0.2801628E+00 ( -7.624eV)
-0.2907754E+00 ( -7.912eV)
-0.3036188E+00 ( -8.262eV)
-0.3164238E+00 ( -8.610eV)
-0.3410515E+00 ( -9.281eV)
-0.3883233E+00 ( -10.567eV)
-0.4268677E+00 ( -11.616eV)
-0.4479489E+00 ( -12.189eV)
-0.5316594E+00 ( -14.467eV)
-0.5545807E+00 ( -15.091eV)
-0.5660723E+00 ( -15.404eV)
-0.6531651E+00 ( -17.774eV)
-0.7016456E+00 ( -19.093eV)
-0.7839128E+00 ( -21.332eV)
-0.7931952E+00 ( -21.584eV)
-0.8684894E+00 ( -23.633eV)
Total PSPW energy : -0.1194354537E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0698, -0.0431, -0.0270 )
spin down ( -0.0698, -0.0431, -0.0270 )
total ( -0.0698, -0.0431, -0.0270 )
ionic ( -0.0660, -0.0205, 0.0015 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3202, 1.5585, 1.9412 ) au
|mu| = 2.5100 au, 6.3793 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
== Timing ==
cputime in seconds
prologue : 0.231253E+02
main loop : 0.102173E+03
epilogue : 0.615904E+01
total : 0.131457E+03
cputime/step: 0.982434E+00 ( 104 evalulations, 46 linesearches)
Time spent doing total step percent
total time : 0.131489E+03 0.126432E+01 100.0 %
i/o time : 0.748341E+01 0.719559E-01 5.7 %
FFTs : 0.222508E+02 0.213950E+00 16.9 %
dot products : 0.474256E+01 0.456015E-01 3.6 %
geodesic : 0.101867E+02 0.979487E-01 7.7 %
ffm_dgemm : 0.133959E+01 0.128806E-01 1.0 %
fmf_dgemm : 0.899040E+01 0.864461E-01 6.8 %
mmm_dgemm : 0.504634E-01 0.485225E-03 0.0 %
m_diagonalize : 0.469351E-01 0.451299E-03 0.0 %
exchange correlation : 0.108157E+02 0.103997E+00 8.2 %
local pseudopotentials : 0.547749E+00 0.526682E-02 0.4 %
non-local pseudopotentials : 0.145652E+02 0.140050E+00 11.1 %
structure factors : 0.271044E+00 0.260619E-02 0.2 %
phase factors : 0.162125E-03 0.155889E-05 0.0 %
masking and packing : 0.720404E+01 0.692696E-01 5.5 %
queue fft : 0.404428E+02 0.388873E+00 30.8 %
queue fft (serial) : 0.179579E+02 0.172672E+00 13.7 %
queue fft (message passing): 0.216397E+02 0.208074E+00 16.5 %
non-local psp FFM : 0.390874E+01 0.375841E-01 3.0 %
non-local psp FMF : 0.102719E+02 0.987686E-01 7.8 %
non-local psp FFM A : 0.199226E+00 0.191563E-02 0.2 %
non-local psp FFM B : 0.348251E+01 0.334857E-01 2.6 %
>>> JOB COMPLETED AT Wed Nov 14 22:27:18 2018 <<<
Line search:
step= 1.00 grad=-3.4D-05 hess= 1.8D-03 energy= -119.435454 mode=bracket
new step= 0.01 predicted energy= -119.437175
--------
Step 1
--------
Geometry "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 -3.21228876 -0.52383327 0.49424430
2 C 6.0000 -1.75078499 -0.68273140 0.77616336
3 O 8.0000 -1.23501892 -1.66389864 1.24572780
4 O 8.0000 -1.14131186 0.58828931 0.87526580
5 C 6.0000 0.20505146 0.64346592 0.62104010
6 C 6.0000 0.99060946 1.32618681 1.53939735
7 C 6.0000 2.34430996 1.48539225 1.31359898
8 C 6.0000 2.91433314 0.95756388 0.16533718
9 C 6.0000 2.11680983 0.29110873 -0.74648442
10 C 6.0000 0.75274538 0.11762372 -0.55034791
11 C 6.0000 -0.06515031 -0.56562893 -1.65050289
12 O 8.0000 0.53529398 -0.82446365 -2.70765309
13 O 8.0000 -1.28730901 -0.78644196 -1.39580722
14 H 1.0000 -3.57424385 -1.44256112 0.06209982
15 H 1.0000 -3.39357203 0.29305779 -0.18336216
16 H 1.0000 -3.73305535 -0.34568757 1.43040594
17 H 1.0000 0.52149050 1.71642874 2.42382062
18 H 1.0000 2.94814559 2.01164620 2.03155900
19 H 1.0000 3.96794771 1.07125557 -0.01803016
20 H 1.0000 2.51615795 -0.10687082 -1.66125948
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 780.5689987731
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0001606777 0.0000669769 0.0003332951
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Nov 14 22:27:18 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 9 O : 4 H : 7
number of electrons: spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
number of orbitals : spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
reciprocal: b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
lattice: a= 29.248 b= 20.439 c= 25.743
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 15389.3
density cutoff=100.000 fft=140x 96x120( 367373 waves 11480 per task)
wavefnc cutoff= 50.000 fft=140x 96x120( 129907 waves 4059 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Nov 14 22:27:41 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1194363373E+03 -0.25000E-03 0.52765E-02
20 -0.1194371099E+03 -0.17357E-04 0.12057E-04
30 -0.1194371681E+03 -0.16225E-05 0.16978E-05
40 -0.1194371739E+03 -0.20102E-06 0.11419E-06
50 -0.1194371745E+03 -0.95404E-07 0.11264E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Nov 14 22:29:23 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 34.00000 down= 34.00000 (real space)
total energy : -0.1194371745E+03 ( -0.59719E+01/ion)
total orbital energy: -0.2243221654E+02 ( -0.65977E+00/electron)
hartree energy : 0.5068905463E+03 ( 0.14909E+02/electron)
exc-corr energy : -0.3249134340E+02 ( -0.95563E+00/electron)
ion-ion energy : 0.4001774113E+03 ( 0.20009E+02/ion)
kinetic (planewave) : 0.8468906883E+02 ( 0.24909E+01/electron)
V_local (planewave) : -0.1073947970E+04 ( -0.31587E+02/electron)
V_nl (planewave) : -0.4754887602E+01 ( -0.13985E+00/electron)
V_Coul (planewave) : 0.1013781093E+04 ( 0.29817E+02/electron)
V_xc. (planewave) : -0.4219952041E+02 ( -0.12412E+01/electron)
Virial Coefficient : -0.1264877355E+01
orbital energies:
-0.3729569E-01 ( -1.015eV)
-0.5145121E-01 ( -1.400eV)
-0.6051720E-01 ( -1.647eV)
-0.8128277E-01 ( -2.212eV)
-0.9455126E-01 ( -2.573eV)
-0.1042756E+00 ( -2.838eV)
-0.1396403E+00 ( -3.800eV)
-0.1751747E+00 ( -4.767eV)
-0.1807988E+00 ( -4.920eV)
-0.1963832E+00 ( -5.344eV)
-0.1996793E+00 ( -5.434eV)
-0.2023900E+00 ( -5.507eV)
-0.2125262E+00 ( -5.783eV)
-0.2286493E+00 ( -6.222eV)
-0.2322802E+00 ( -6.321eV)
-0.2343461E+00 ( -6.377eV)
-0.2580152E+00 ( -7.021eV)
-0.2788015E+00 ( -7.587eV)
-0.2799261E+00 ( -7.617eV)
-0.2915152E+00 ( -7.933eV)
-0.3033294E+00 ( -8.254eV)
-0.3164016E+00 ( -8.610eV)
-0.3413248E+00 ( -9.288eV)
-0.3884679E+00 ( -10.571eV)
-0.4270568E+00 ( -11.621eV)
-0.4477808E+00 ( -12.185eV)
-0.5316384E+00 ( -14.467eV)
-0.5547337E+00 ( -15.095eV)
-0.5660225E+00 ( -15.402eV)
-0.6533170E+00 ( -17.778eV)
-0.7014577E+00 ( -19.088eV)
-0.7837983E+00 ( -21.328eV)
-0.7929483E+00 ( -21.577eV)
-0.8683313E+00 ( -23.629eV)
Total PSPW energy : -0.1194371745E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0696, -0.0432, -0.0275 )
spin down ( -0.0696, -0.0432, -0.0275 )
total ( -0.0696, -0.0432, -0.0275 )
ionic ( -0.0658, -0.0205, 0.0011 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3245, 1.5667, 1.9464 ) au
|mu| = 2.5196 au, 6.4037 Debye
Translation force removed: ( -0.00001 0.00000 0.00010)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000078 -0.000101 -0.000184 )
2 C ( 0.000075 -0.000247 -0.000122 )
3 O ( -0.000355 -0.000383 0.000023 )
4 O ( -0.000135 0.000263 0.000870 )
5 C ( -0.000016 0.000111 -0.000298 )
6 C ( 0.000115 0.000018 -0.000150 )
7 C ( 0.000068 0.000164 -0.000015 )
8 C ( 0.000034 -0.000045 -0.000010 )
9 C ( 0.000044 0.000052 -0.000131 )
10 C ( -0.000021 -0.000117 -0.000070 )
11 C ( 0.000168 -0.000037 0.000045 )
12 O ( 0.000170 -0.000023 -0.000336 )
13 O ( 0.000012 0.000303 0.000244 )
14 H ( 0.000019 -0.000014 -0.000125 )
15 H ( 0.000029 0.000013 -0.000120 )
16 H ( 0.000017 0.000004 -0.000149 )
17 H ( 0.000015 -0.000027 -0.000105 )
18 H ( 0.000016 0.000024 -0.000111 )
19 H ( 0.000023 -0.000014 -0.000090 )
20 H ( 0.000008 -0.000050 -0.000092 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.137390E-02
|F|/nion = 0.686948E-04
max|Fatom|= 0.918808E-03 ( 0.047eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
== Timing ==
cputime in seconds
prologue : 0.228968E+02
main loop : 0.103173E+03
epilogue : 0.572593E+01
total : 0.131796E+03
cputime/step: 0.101150E+01 ( 102 evalulations, 45 linesearches)
Time spent doing total step percent
total time : 0.131828E+03 0.129243E+01 100.0 %
i/o time : 0.704314E+01 0.690504E-01 5.3 %
FFTs : 0.224990E+02 0.220578E+00 17.1 %
dot products : 0.495204E+01 0.485494E-01 3.8 %
geodesic : 0.999011E+01 0.979422E-01 7.6 %
ffm_dgemm : 0.130852E+01 0.128286E-01 1.0 %
fmf_dgemm : 0.879896E+01 0.862644E-01 6.7 %
mmm_dgemm : 0.461621E-01 0.452570E-03 0.0 %
m_diagonalize : 0.460927E-01 0.451890E-03 0.0 %
exchange correlation : 0.109736E+02 0.107585E+00 8.3 %
local pseudopotentials : 0.129293E+01 0.126758E-01 1.0 %
non-local pseudopotentials : 0.145052E+02 0.142208E+00 11.0 %
structure factors : 0.269467E+00 0.264183E-02 0.2 %
phase factors : 0.176907E-03 0.173438E-05 0.0 %
masking and packing : 0.732467E+01 0.718105E-01 5.6 %
queue fft : 0.408813E+02 0.400797E+00 31.0 %
queue fft (serial) : 0.176157E+02 0.172703E+00 13.4 %
queue fft (message passing): 0.224354E+02 0.219955E+00 17.0 %
non-local psp FFM : 0.384674E+01 0.377131E-01 2.9 %
non-local psp FMF : 0.100626E+02 0.986526E-01 7.6 %
non-local psp FFM A : 0.194566E+00 0.190751E-02 0.1 %
non-local psp FFM B : 0.343828E+01 0.337086E-01 2.6 %
>>> JOB COMPLETED AT Wed Nov 14 22:29:30 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -119.43717451 -1.2D-07 0.00087 0.00018 0.00017 0.00082 561.9
ok ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Nov 14 22:29:31 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 9 O : 4 H : 7
number of electrons: spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
number of orbitals : spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
reciprocal: b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
lattice: a= 29.248 b= 20.439 c= 25.743
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 15389.3
density cutoff=100.000 fft=140x 96x120( 367373 waves 11480 per task)
wavefnc cutoff= 50.000 fft=140x 96x120( 129907 waves 4059 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Nov 14 22:29:54 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1194371754E+03 -0.16528E-05 0.13257E-03
20 -0.1194371798E+03 -0.86350E-07 0.14900E-06
30 -0.1194371799E+03 -0.71161E-07 0.27238E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Nov 14 22:30:43 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 34.00000 down= 34.00000 (real space)
total energy : -0.1194371799E+03 ( -0.59719E+01/ion)
total orbital energy: -0.2243190434E+02 ( -0.65976E+00/electron)
hartree energy : 0.5068570666E+03 ( 0.14908E+02/electron)
exc-corr energy : -0.3249033229E+02 ( -0.95560E+00/electron)
ion-ion energy : 0.4001439398E+03 ( 0.20007E+02/ion)
kinetic (planewave) : 0.8468419713E+02 ( 0.24907E+01/electron)
V_local (planewave) : -0.1073878496E+04 ( -0.31585E+02/electron)
V_nl (planewave) : -0.4753555506E+01 ( -0.13981E+00/electron)
V_Coul (planewave) : 0.1013714133E+04 ( 0.29815E+02/electron)
V_xc. (planewave) : -0.4219818355E+02 ( -0.12411E+01/electron)
Virial Coefficient : -0.1264888906E+01
orbital energies:
-0.3746366E-01 ( -1.019eV)
-0.5158061E-01 ( -1.404eV)
-0.6065790E-01 ( -1.651eV)
-0.8123503E-01 ( -2.211eV)
-0.9451953E-01 ( -2.572eV)
-0.1042707E+00 ( -2.837eV)
-0.1397486E+00 ( -3.803eV)
-0.1752083E+00 ( -4.768eV)
-0.1807340E+00 ( -4.918eV)
-0.1964262E+00 ( -5.345eV)
-0.1996650E+00 ( -5.433eV)
-0.2024783E+00 ( -5.510eV)
-0.2125271E+00 ( -5.783eV)
-0.2286439E+00 ( -6.222eV)
-0.2323186E+00 ( -6.322eV)
-0.2343471E+00 ( -6.377eV)
-0.2579890E+00 ( -7.020eV)
-0.2787851E+00 ( -7.586eV)
-0.2798374E+00 ( -7.615eV)
-0.2914880E+00 ( -7.932eV)
-0.3032785E+00 ( -8.253eV)
-0.3164867E+00 ( -8.612eV)
-0.3413095E+00 ( -9.288eV)
-0.3884473E+00 ( -10.570eV)
-0.4269569E+00 ( -11.618eV)
-0.4476902E+00 ( -12.182eV)
-0.5316096E+00 ( -14.466eV)
-0.5547484E+00 ( -15.096eV)
-0.5658906E+00 ( -15.399eV)
-0.6532898E+00 ( -17.777eV)
-0.7015553E+00 ( -19.090eV)
-0.7837761E+00 ( -21.328eV)
-0.7929118E+00 ( -21.576eV)
-0.8680774E+00 ( -23.622eV)
Total PSPW energy : -0.1194371799E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0697, -0.0431, -0.0271 )
spin down ( -0.0697, -0.0431, -0.0271 )
total ( -0.0697, -0.0431, -0.0271 )
ionic ( -0.0659, -0.0204, 0.0015 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3250, 1.5653, 1.9439 ) au
|mu| = 2.5168 au, 6.3968 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
== Timing ==
cputime in seconds
prologue : 0.228780E+02
main loop : 0.493412E+02
epilogue : 0.627223E+01
total : 0.784915E+02
cputime/step: 0.100696E+01 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.785238E+02 0.160253E+01 100.0 %
i/o time : 0.758225E+01 0.154740E+00 9.7 %
FFTs : 0.108897E+02 0.222238E+00 13.9 %
dot products : 0.234625E+01 0.478827E-01 3.0 %
geodesic : 0.460498E+01 0.939791E-01 5.9 %
ffm_dgemm : 0.650212E+00 0.132696E-01 0.8 %
fmf_dgemm : 0.405911E+01 0.828390E-01 5.2 %
mmm_dgemm : 0.338790E-01 0.691409E-03 0.0 %
m_diagonalize : 0.227942E-01 0.465189E-03 0.0 %
exchange correlation : 0.533884E+01 0.108956E+00 6.8 %
local pseudopotentials : 0.538498E+00 0.109897E-01 0.7 %
non-local pseudopotentials : 0.687364E+01 0.140278E+00 8.8 %
structure factors : 0.126413E+00 0.257986E-02 0.2 %
phase factors : 0.159979E-03 0.326487E-05 0.0 %
masking and packing : 0.383773E+01 0.783210E-01 4.9 %
queue fft : 0.193901E+02 0.395715E+00 24.7 %
queue fft (serial) : 0.877306E+01 0.179042E+00 11.2 %
queue fft (message passing): 0.101904E+02 0.207967E+00 13.0 %
non-local psp FFM : 0.190353E+01 0.388475E-01 2.4 %
non-local psp FMF : 0.479289E+01 0.978140E-01 6.1 %
non-local psp FFM A : 0.923083E-01 0.188384E-02 0.1 %
non-local psp FFM B : 0.162545E+01 0.331725E-01 2.1 %
>>> JOB COMPLETED AT Wed Nov 14 22:30:49 2018 <<<
Line search:
step= 1.00 grad=-8.0D-06 hess= 2.6D-06 energy= -119.437180 mode=downhill
new step= 1.52 predicted energy= -119.437181
--------
Step 2
--------
Geometry "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 -3.21238491 -0.52404149 0.49392972
2 C 6.0000 -1.75069662 -0.68302741 0.77570118
3 O 8.0000 -1.23643626 -1.66457296 1.24585464
4 O 8.0000 -1.14148974 0.58880729 0.87936100
5 C 6.0000 0.20503328 0.64377697 0.62067802
6 C 6.0000 0.99070963 1.32627005 1.53917374
7 C 6.0000 2.34436836 1.48586893 1.31356522
8 C 6.0000 2.91436752 0.95744822 0.16531878
9 C 6.0000 2.11685616 0.29127676 -0.74665961
10 C 6.0000 0.75272832 0.11713742 -0.55043153
11 C 6.0000 -0.06495974 -0.56585771 -1.65044808
12 O 8.0000 0.53602210 -0.82475427 -2.70821931
13 O 8.0000 -1.28727613 -0.78526572 -1.39482182
14 H 1.0000 -3.57411373 -1.44268190 0.06151932
15 H 1.0000 -3.39344063 0.29298741 -0.18390395
16 H 1.0000 -3.73298094 -0.34579290 1.43000332
17 H 1.0000 0.52149439 1.71636246 2.42349374
18 H 1.0000 2.94814871 2.01186721 2.03108133
19 H 1.0000 3.96798500 1.07125253 -0.01850094
20 H 1.0000 2.51622509 -0.10715935 -1.66148181
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 780.4695849797
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0075407132 0.0069175262 0.0464336855
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Nov 14 22:30:50 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 9 O : 4 H : 7
number of electrons: spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
number of orbitals : spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
reciprocal: b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
lattice: a= 29.248 b= 20.439 c= 25.743
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 15389.3
density cutoff=100.000 fft=140x 96x120( 367373 waves 11480 per task)
wavefnc cutoff= 50.000 fft=140x 96x120( 129907 waves 4059 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Nov 14 22:31:13 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1194371792E+03 -0.44712E-06 0.35351E-04
20 -0.1194371804E+03 -0.96251E-07 0.40509E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Nov 14 22:31:49 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 34.00000 down= 34.00000 (real space)
total energy : -0.1194371804E+03 ( -0.59719E+01/ion)
total orbital energy: -0.2243202067E+02 ( -0.65977E+00/electron)
hartree energy : 0.5068394429E+03 ( 0.14907E+02/electron)
exc-corr energy : -0.3248978636E+02 ( -0.95558E+00/electron)
ion-ion energy : 0.4001266072E+03 ( 0.20006E+02/ion)
kinetic (planewave) : 0.8468158899E+02 ( 0.24906E+01/electron)
V_local (planewave) : -0.1073842158E+04 ( -0.31584E+02/electron)
V_nl (planewave) : -0.4752875181E+01 ( -0.13979E+00/electron)
V_Coul (planewave) : 0.1013678886E+04 ( 0.29814E+02/electron)
V_xc. (planewave) : -0.4219746236E+02 ( -0.12411E+01/electron)
Virial Coefficient : -0.1264898438E+01
orbital energies:
-0.3755813E-01 ( -1.022eV)
-0.5166002E-01 ( -1.406eV)
-0.6074046E-01 ( -1.653eV)
-0.8121335E-01 ( -2.210eV)
-0.9450435E-01 ( -2.572eV)
-0.1042721E+00 ( -2.837eV)
-0.1398047E+00 ( -3.804eV)
-0.1752303E+00 ( -4.768eV)
-0.1807043E+00 ( -4.917eV)
-0.1964538E+00 ( -5.346eV)
-0.1996630E+00 ( -5.433eV)
-0.2025281E+00 ( -5.511eV)
-0.2125310E+00 ( -5.783eV)
-0.2286443E+00 ( -6.222eV)
-0.2323432E+00 ( -6.322eV)
-0.2343498E+00 ( -6.377eV)
-0.2579763E+00 ( -7.020eV)
-0.2787792E+00 ( -7.586eV)
-0.2797940E+00 ( -7.614eV)
-0.2914771E+00 ( -7.932eV)
-0.3032540E+00 ( -8.252eV)
-0.3165343E+00 ( -8.613eV)
-0.3413040E+00 ( -9.287eV)
-0.3884401E+00 ( -10.570eV)
-0.4269081E+00 ( -11.617eV)
-0.4476461E+00 ( -12.181eV)
-0.5315976E+00 ( -14.466eV)
-0.5547604E+00 ( -15.096eV)
-0.5658252E+00 ( -15.397eV)
-0.6532807E+00 ( -17.777eV)
-0.7016183E+00 ( -19.092eV)
-0.7837773E+00 ( -21.328eV)
-0.7928909E+00 ( -21.576eV)
-0.8679458E+00 ( -23.618eV)
Total PSPW energy : -0.1194371804E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0697, -0.0431, -0.0269 )
spin down ( -0.0697, -0.0431, -0.0269 )
total ( -0.0697, -0.0431, -0.0269 )
ionic ( -0.0659, -0.0204, 0.0017 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3252, 1.5646, 1.9425 ) au
|mu| = 2.5154 au, 6.3931 Debye
Translation force removed: ( 0.00001 -0.00002 0.00005)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000038 0.000107 -0.000373 )
2 C ( -0.000334 0.000086 0.000303 )
3 O ( -0.000115 -0.000459 -0.000043 )
4 O ( 0.000427 -0.000289 -0.000038 )
5 C ( -0.000446 0.000165 0.000402 )
6 C ( 0.000253 0.000098 -0.000214 )
7 C ( -0.000029 -0.000099 -0.000308 )
8 C ( 0.000052 0.000138 0.000061 )
9 C ( -0.000013 -0.000094 -0.000092 )
10 C ( -0.000075 0.000182 0.000001 )
11 C ( 0.000570 0.000064 -0.000443 )
12 O ( -0.000527 0.000085 0.000564 )
13 O ( 0.000209 0.000149 0.000004 )
14 H ( -0.000024 -0.000011 -0.000069 )
15 H ( 0.000006 -0.000061 0.000017 )
16 H ( -0.000033 0.000029 -0.000043 )
17 H ( -0.000048 0.000032 -0.000010 )
18 H ( 0.000145 0.000177 0.000135 )
19 H ( -0.000038 0.000019 -0.000014 )
20 H ( -0.000048 0.000048 0.000061 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.168610E-02
|F|/nion = 0.843051E-04
max|Fatom|= 0.776947E-03 ( 0.040eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
== Timing ==
cputime in seconds
prologue : 0.228952E+02
main loop : 0.378874E+02
epilogue : 0.590224E+01
total : 0.666848E+02
cputime/step: 0.102398E+01 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.667196E+02 0.180323E+01 100.0 %
i/o time : 0.722686E+01 0.195321E+00 10.8 %
FFTs : 0.793281E+01 0.214400E+00 11.9 %
dot products : 0.196411E+01 0.530842E-01 2.9 %
geodesic : 0.346475E+01 0.936419E-01 5.2 %
ffm_dgemm : 0.506653E+00 0.136933E-01 0.8 %
fmf_dgemm : 0.313873E+01 0.848307E-01 4.7 %
mmm_dgemm : 0.165246E-01 0.446610E-03 0.0 %
m_diagonalize : 0.174148E-01 0.470670E-03 0.0 %
exchange correlation : 0.386444E+01 0.104444E+00 5.8 %
local pseudopotentials : 0.127759E+01 0.345294E-01 1.9 %
non-local pseudopotentials : 0.540508E+01 0.146083E+00 8.1 %
structure factors : 0.102423E+00 0.276818E-02 0.2 %
phase factors : 0.163078E-03 0.440752E-05 0.0 %
masking and packing : 0.278033E+01 0.751441E-01 4.2 %
queue fft : 0.144381E+02 0.390218E+00 21.6 %
queue fft (serial) : 0.668410E+01 0.180651E+00 10.0 %
queue fft (message passing): 0.742743E+01 0.200741E+00 11.1 %
non-local psp FFM : 0.139485E+01 0.376988E-01 2.1 %
non-local psp FMF : 0.366249E+01 0.989861E-01 5.5 %
non-local psp FFM A : 0.704250E-01 0.190338E-02 0.1 %
non-local psp FFM B : 0.123450E+01 0.333649E-01 1.9 %
>>> JOB COMPLETED AT Wed Nov 14 22:31:56 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -119.43718042 -5.9D-06 0.00057 0.00022 0.00124 0.00774 708.5
ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Nov 14 22:31:57 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 9 O : 4 H : 7
number of electrons: spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
number of orbitals : spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
reciprocal: b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
lattice: a= 29.248 b= 20.439 c= 25.743
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 15389.3
density cutoff=100.000 fft=140x 96x120( 367373 waves 11480 per task)
wavefnc cutoff= 50.000 fft=140x 96x120( 129907 waves 4059 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Nov 14 22:32:20 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1194371806E+03 -0.52571E-06 0.34048E-04
20 -0.1194371818E+03 -0.86234E-07 0.48029E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Nov 14 22:32:57 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 34.00000 down= 34.00000 (real space)
total energy : -0.1194371818E+03 ( -0.59719E+01/ion)
total orbital energy: -0.2243162352E+02 ( -0.65975E+00/electron)
hartree energy : 0.5068590372E+03 ( 0.14908E+02/electron)
exc-corr energy : -0.3249083479E+02 ( -0.95561E+00/electron)
ion-ion energy : 0.4001454660E+03 ( 0.20007E+02/ion)
kinetic (planewave) : 0.8468696272E+02 ( 0.24908E+01/electron)
V_local (planewave) : -0.1073883449E+04 ( -0.31585E+02/electron)
V_nl (planewave) : -0.4754364360E+01 ( -0.13983E+00/electron)
V_Coul (planewave) : 0.1013718074E+04 ( 0.29815E+02/electron)
V_xc. (planewave) : -0.4219884764E+02 ( -0.12411E+01/electron)
Virial Coefficient : -0.1264876940E+01
orbital energies:
-0.3753768E-01 ( -1.021eV)
-0.5145970E-01 ( -1.400eV)
-0.6066782E-01 ( -1.651eV)
-0.8117331E-01 ( -2.209eV)
-0.9449344E-01 ( -2.571eV)
-0.1042414E+00 ( -2.837eV)
-0.1397907E+00 ( -3.804eV)
-0.1752402E+00 ( -4.769eV)
-0.1807328E+00 ( -4.918eV)
-0.1963514E+00 ( -5.343eV)
-0.1996745E+00 ( -5.433eV)
-0.2025514E+00 ( -5.512eV)
-0.2125476E+00 ( -5.784eV)
-0.2286535E+00 ( -6.222eV)
-0.2322630E+00 ( -6.320eV)
-0.2343562E+00 ( -6.377eV)
-0.2579728E+00 ( -7.020eV)
-0.2787691E+00 ( -7.586eV)
-0.2798144E+00 ( -7.614eV)
-0.2914014E+00 ( -7.929eV)
-0.3032585E+00 ( -8.252eV)
-0.3164384E+00 ( -8.611eV)
-0.3412643E+00 ( -9.286eV)
-0.3884442E+00 ( -10.570eV)
-0.4269031E+00 ( -11.617eV)
-0.4477137E+00 ( -12.183eV)
-0.5315887E+00 ( -14.465eV)
-0.5547074E+00 ( -15.094eV)
-0.5658760E+00 ( -15.398eV)
-0.6532727E+00 ( -17.777eV)
-0.7016882E+00 ( -19.094eV)
-0.7839887E+00 ( -21.334eV)
-0.7929040E+00 ( -21.576eV)
-0.8680718E+00 ( -23.622eV)
Total PSPW energy : -0.1194371818E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0698, -0.0431, -0.0269 )
spin down ( -0.0698, -0.0431, -0.0269 )
total ( -0.0698, -0.0431, -0.0269 )
ionic ( -0.0660, -0.0204, 0.0017 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3266, 1.5651, 1.9420 ) au
|mu| = 2.5155 au, 6.3933 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
== Timing ==
cputime in seconds
prologue : 0.228987E+02
main loop : 0.375626E+02
epilogue : 0.583102E+01
total : 0.662923E+02
cputime/step: 0.101520E+01 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.663251E+02 0.179257E+01 100.0 %
i/o time : 0.716029E+01 0.193521E+00 10.8 %
FFTs : 0.847280E+01 0.228994E+00 12.8 %
dot products : 0.164599E+01 0.444863E-01 2.5 %
geodesic : 0.348332E+01 0.941437E-01 5.3 %
ffm_dgemm : 0.484342E+00 0.130903E-01 0.7 %
fmf_dgemm : 0.315691E+01 0.853220E-01 4.8 %
mmm_dgemm : 0.177414E-01 0.479498E-03 0.0 %
m_diagonalize : 0.185292E-01 0.500788E-03 0.0 %
exchange correlation : 0.428058E+01 0.115691E+00 6.5 %
local pseudopotentials : 0.537724E+00 0.145331E-01 0.8 %
non-local pseudopotentials : 0.518713E+01 0.140193E+00 7.8 %
structure factors : 0.970355E-01 0.262258E-02 0.1 %
phase factors : 0.160933E-03 0.434953E-05 0.0 %
masking and packing : 0.279342E+01 0.754977E-01 4.2 %
queue fft : 0.145882E+02 0.394277E+00 22.0 %
queue fft (serial) : 0.668951E+01 0.180797E+00 10.1 %
queue fft (message passing): 0.757726E+01 0.204791E+00 11.4 %
non-local psp FFM : 0.139569E+01 0.377213E-01 2.1 %
non-local psp FMF : 0.365685E+01 0.988338E-01 5.5 %
non-local psp FFM A : 0.706324E-01 0.190898E-02 0.1 %
non-local psp FFM B : 0.123607E+01 0.334074E-01 1.9 %
>>> JOB COMPLETED AT Wed Nov 14 22:33:03 2018 <<<
Line search:
step= 1.00 grad=-6.2D-06 hess= 4.8D-06 energy= -119.437182 mode=downhill
new step= 0.65 predicted energy= -119.437182
--------
Step 3
--------
Geometry "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 -3.21234581 -0.52398979 0.49365514
2 C 6.0000 -1.75083719 -0.68300022 0.77614798
3 O 8.0000 -1.23660240 -1.66494295 1.24579220
4 O 8.0000 -1.14124680 0.58853762 0.87922345
5 C 6.0000 0.20486333 0.64394280 0.62086890
6 C 6.0000 0.99082249 1.32637299 1.53904080
7 C 6.0000 2.34436777 1.48572520 1.31339594
8 C 6.0000 2.91440869 0.95757784 0.16535282
9 C 6.0000 2.11686746 0.29105460 -0.74670823
10 C 6.0000 0.75271306 0.11734917 -0.55043131
11 C 6.0000 -0.06468299 -0.56584971 -1.65066949
12 O 8.0000 0.53532974 -0.82472539 -2.70783912
13 O 8.0000 -1.28712937 -0.78508488 -1.39481803
14 H 1.0000 -3.57409764 -1.44273266 0.06136470
15 H 1.0000 -3.39336481 0.29285687 -0.18392256
16 H 1.0000 -3.73299294 -0.34577321 1.42993310
17 H 1.0000 0.52144656 1.71640151 2.42345961
18 H 1.0000 2.94843880 2.01217055 2.03128410
19 H 1.0000 3.96798333 1.07119694 -0.01851394
20 H 1.0000 2.51621858 -0.10718576 -1.66140312
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 780.4932702811
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0122792607 0.0043592887 0.0472150730
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Nov 14 22:33:03 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 9 O : 4 H : 7
number of electrons: spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
number of orbitals : spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
reciprocal: b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
lattice: a= 29.248 b= 20.439 c= 25.743
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 15389.3
density cutoff=100.000 fft=140x 96x120( 367373 waves 11480 per task)
wavefnc cutoff= 50.000 fft=140x 96x120( 129907 waves 4059 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Nov 14 22:33:27 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1194371826E+03 -0.60534E-07 0.42224E-05
20 -0.1194371826E+03 -0.38316E-07 0.31128E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Nov 14 22:33:53 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 34.00000 down= 34.00000 (real space)
total energy : -0.1194371826E+03 ( -0.59719E+01/ion)
total orbital energy: -0.2243200293E+02 ( -0.65976E+00/electron)
hartree energy : 0.5068518975E+03 ( 0.14907E+02/electron)
exc-corr energy : -0.3249045374E+02 ( -0.95560E+00/electron)
ion-ion energy : 0.4001388270E+03 ( 0.20007E+02/ion)
kinetic (planewave) : 0.8468500743E+02 ( 0.24907E+01/electron)
V_local (planewave) : -0.1073868621E+04 ( -0.31584E+02/electron)
V_nl (planewave) : -0.4753839738E+01 ( -0.13982E+00/electron)
V_Coul (planewave) : 0.1013703795E+04 ( 0.29815E+02/electron)
V_xc. (planewave) : -0.4219834456E+02 ( -0.12411E+01/electron)
Virial Coefficient : -0.1264887536E+01
orbital energies:
-0.3756158E-01 ( -1.022eV)
-0.5154271E-01 ( -1.403eV)
-0.6070786E-01 ( -1.652eV)
-0.8118843E-01 ( -2.209eV)
-0.9449786E-01 ( -2.571eV)
-0.1042524E+00 ( -2.837eV)
-0.1397961E+00 ( -3.804eV)
-0.1752410E+00 ( -4.769eV)
-0.1807261E+00 ( -4.918eV)
-0.1963915E+00 ( -5.344eV)
-0.1996769E+00 ( -5.434eV)
-0.2025517E+00 ( -5.512eV)
-0.2125440E+00 ( -5.784eV)
-0.2286520E+00 ( -6.222eV)
-0.2322950E+00 ( -6.321eV)
-0.2343525E+00 ( -6.377eV)
-0.2579739E+00 ( -7.020eV)
-0.2787741E+00 ( -7.586eV)
-0.2798068E+00 ( -7.614eV)
-0.2914282E+00 ( -7.930eV)
-0.3032552E+00 ( -8.252eV)
-0.3164741E+00 ( -8.612eV)
-0.3412795E+00 ( -9.287eV)
-0.3884452E+00 ( -10.570eV)
-0.4269054E+00 ( -11.617eV)
-0.4476900E+00 ( -12.182eV)
-0.5315904E+00 ( -14.465eV)
-0.5547263E+00 ( -15.095eV)
-0.5658561E+00 ( -15.398eV)
-0.6532751E+00 ( -17.777eV)
-0.7016829E+00 ( -19.094eV)
-0.7839331E+00 ( -21.332eV)
-0.7928997E+00 ( -21.576eV)
-0.8680276E+00 ( -23.620eV)
Total PSPW energy : -0.1194371826E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0698, -0.0431, -0.0269 )
spin down ( -0.0698, -0.0431, -0.0269 )
total ( -0.0698, -0.0431, -0.0269 )
ionic ( -0.0660, -0.0204, 0.0017 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3260, 1.5648, 1.9414 ) au
|mu| = 2.5148 au, 6.3915 Debye
Translation force removed: ( 0.00002 -0.00002 0.00008)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000005 -0.000001 -0.000126 )
2 C ( -0.000195 -0.000189 0.000095 )
3 O ( -0.000231 -0.000289 -0.000058 )
4 O ( 0.000176 -0.000194 0.000171 )
5 C ( -0.000166 0.000018 0.000114 )
6 C ( 0.000095 0.000142 -0.000074 )
7 C ( 0.000246 0.000211 0.000037 )
8 C ( 0.000023 -0.000090 -0.000242 )
9 C ( -0.000005 0.000114 0.000124 )
10 C ( -0.000021 0.000139 0.000009 )
11 C ( -0.000021 0.000268 0.000366 )
12 O ( 0.000066 -0.000143 -0.000344 )
13 O ( 0.000041 0.000149 0.000099 )
14 H ( -0.000009 0.000011 -0.000102 )
15 H ( -0.000015 0.000085 -0.000136 )
16 H ( -0.000026 0.000019 -0.000194 )
17 H ( 0.000028 0.000016 -0.000102 )
18 H ( -0.000070 -0.000014 -0.000137 )
19 H ( -0.000014 0.000032 -0.000035 )
20 H ( -0.000021 -0.000009 -0.000060 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.106502E-02
|F|/nion = 0.532510E-04
max|Fatom|= 0.454213E-03 ( 0.023eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
== Timing ==
cputime in seconds
prologue : 0.229087E+02
main loop : 0.278932E+02
epilogue : 0.591642E+01
total : 0.567184E+02
cputime/step: 0.103308E+01 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.567515E+02 0.210191E+01 100.0 %
i/o time : 0.724079E+01 0.268177E+00 12.8 %
FFTs : 0.582008E+01 0.215558E+00 10.3 %
dot products : 0.146419E+01 0.542294E-01 2.6 %
geodesic : 0.237914E+01 0.881161E-01 4.2 %
ffm_dgemm : 0.321269E+00 0.118989E-01 0.6 %
fmf_dgemm : 0.215719E+01 0.798960E-01 3.8 %
mmm_dgemm : 0.105891E-01 0.392190E-03 0.0 %
m_diagonalize : 0.130844E-01 0.484608E-03 0.0 %
exchange correlation : 0.279469E+01 0.103507E+00 4.9 %
local pseudopotentials : 0.129602E+01 0.480006E-01 2.3 %
non-local pseudopotentials : 0.400393E+01 0.148294E+00 7.1 %
structure factors : 0.749261E-01 0.277504E-02 0.1 %
phase factors : 0.160693E-03 0.595160E-05 0.0 %
masking and packing : 0.198864E+01 0.736532E-01 3.5 %
queue fft : 0.105026E+02 0.388986E+00 18.5 %
queue fft (serial) : 0.478727E+01 0.177306E+00 8.4 %
queue fft (message passing): 0.549013E+01 0.203338E+00 9.7 %
non-local psp FFM : 0.102043E+01 0.377938E-01 1.8 %
non-local psp FMF : 0.267688E+01 0.991438E-01 4.7 %
non-local psp FFM A : 0.513371E-01 0.190137E-02 0.1 %
non-local psp FFM B : 0.905154E+00 0.335242E-01 1.6 %
>>> JOB COMPLETED AT Wed Nov 14 22:34:00 2018 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -119.43718265 -2.2D-06 0.00037 0.00014 0.00035 0.00131 831.6
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -119.43718265 -2.2D-06 0.00037 0.00014 0.00035 0.00131 831.6
ok ok ok ok
Geometry "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 -3.21234581 -0.52398979 0.49365514
2 C 6.0000 -1.75083719 -0.68300022 0.77614798
3 O 8.0000 -1.23660240 -1.66494295 1.24579220
4 O 8.0000 -1.14124680 0.58853762 0.87922345
5 C 6.0000 0.20486333 0.64394280 0.62086890
6 C 6.0000 0.99082249 1.32637299 1.53904080
7 C 6.0000 2.34436777 1.48572520 1.31339594
8 C 6.0000 2.91440869 0.95757784 0.16535282
9 C 6.0000 2.11686746 0.29105460 -0.74670823
10 C 6.0000 0.75271306 0.11734917 -0.55043131
11 C 6.0000 -0.06468299 -0.56584971 -1.65066949
12 O 8.0000 0.53532974 -0.82472539 -2.70783912
13 O 8.0000 -1.28712937 -0.78508488 -1.39481803
14 H 1.0000 -3.57409764 -1.44273266 0.06136470
15 H 1.0000 -3.39336481 0.29285687 -0.18392256
16 H 1.0000 -3.73299294 -0.34577321 1.42993310
17 H 1.0000 0.52144656 1.71640151 2.42345961
18 H 1.0000 2.94843880 2.01217055 2.03128410
19 H 1.0000 3.96798333 1.07119694 -0.01851394
20 H 1.0000 2.51621858 -0.10718576 -1.66140312
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 780.4932702811
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0122792607 0.0043592887 0.0472150730
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.82897 | 1.49703
3 O | 2 C | 2.27492 | 1.20383
4 O | 2 C | 2.67183 | 1.41387
5 C | 4 O | 2.59232 | 1.37180
6 C | 5 C | 2.62290 | 1.38798
7 C | 6 C | 2.61055 | 1.38145
8 C | 7 C | 2.61977 | 1.38632
9 C | 8 C | 2.61314 | 1.38282
10 C | 5 C | 2.63844 | 1.39620
10 C | 9 C | 2.62503 | 1.38911
11 C | 10 C | 2.89407 | 1.53148
12 O | 11 C | 2.34862 | 1.24284
13 O | 11 C | 2.39623 | 1.26803
14 H | 1 C | 2.03690 | 1.07788
15 H | 1 C | 2.03452 | 1.07662
16 H | 1 C | 2.05229 | 1.08603
17 H | 6 C | 2.03058 | 1.07454
18 H | 7 C | 2.03302 | 1.07583
19 H | 8 C | 2.03243 | 1.07552
20 H | 9 C | 2.03068 | 1.07459
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 14 H | 108.23
2 C | 1 C | 15 H | 111.32
2 C | 1 C | 16 H | 108.83
14 H | 1 C | 15 H | 109.75
14 H | 1 C | 16 H | 108.95
15 H | 1 C | 16 H | 109.72
1 C | 2 C | 3 O | 125.26
1 C | 2 C | 4 O | 109.83
3 O | 2 C | 4 O | 121.40
2 C | 4 O | 5 C | 116.47
4 O | 5 C | 6 C | 116.80
4 O | 5 C | 10 C | 121.86
6 C | 5 C | 10 C | 121.21
5 C | 6 C | 7 C | 120.23
5 C | 6 C | 17 H | 118.40
7 C | 6 C | 17 H | 121.37
6 C | 7 C | 8 C | 119.62
6 C | 7 C | 18 H | 119.84
8 C | 7 C | 18 H | 120.54
7 C | 8 C | 9 C | 119.52
7 C | 8 C | 19 H | 120.27
9 C | 8 C | 19 H | 120.21
8 C | 9 C | 10 C | 122.24
8 C | 9 C | 20 H | 121.72
10 C | 9 C | 20 H | 116.03
5 C | 10 C | 9 C | 117.18
5 C | 10 C | 11 C | 124.16
9 C | 10 C | 11 C | 118.58
10 C | 11 C | 12 O | 116.51
10 C | 11 C | 13 O | 116.53
12 O | 11 C | 13 O | 126.94
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
Task times cpu: 781.3s wall: 831.6s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Nov 14 22:34:00 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 9 O : 4 H : 7
number of electrons: spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
number of orbitals : spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
reciprocal: b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
lattice: a= 29.248 b= 20.439 c= 25.743
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 15389.3
density cutoff=100.000 fft=140x 96x120( 367373 waves 11480 per task)
wavefnc cutoff= 50.000 fft=140x 96x120( 129907 waves 4059 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed Nov 14 22:34:23 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1194371827E+03 -0.15832E-07 0.19168E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Nov 14 22:34:28 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 34.00000 down= 34.00000 (real space)
total energy : -0.1194371827E+03 ( -0.59719E+01/ion)
total orbital energy: -0.2243199304E+02 ( -0.65976E+00/electron)
hartree energy : 0.5068519076E+03 ( 0.14907E+02/electron)
exc-corr energy : -0.3249045406E+02 ( -0.95560E+00/electron)
ion-ion energy : 0.4001388270E+03 ( 0.20007E+02/ion)
kinetic (planewave) : 0.8468501059E+02 ( 0.24907E+01/electron)
V_local (planewave) : -0.1073868635E+04 ( -0.31584E+02/electron)
V_nl (planewave) : -0.4753838518E+01 ( -0.13982E+00/electron)
V_Coul (planewave) : 0.1013703815E+04 ( 0.29815E+02/electron)
V_xc. (planewave) : -0.4219834500E+02 ( -0.12411E+01/electron)
Virial Coefficient : -0.1264887409E+01
orbital energies:
-0.3756111E-01 ( -1.022eV)
-0.5154262E-01 ( -1.403eV)
-0.6070760E-01 ( -1.652eV)
-0.8118835E-01 ( -2.209eV)
-0.9449785E-01 ( -2.571eV)
-0.1042524E+00 ( -2.837eV)
-0.1397960E+00 ( -3.804eV)
-0.1752409E+00 ( -4.769eV)
-0.1807259E+00 ( -4.918eV)
-0.1963914E+00 ( -5.344eV)
-0.1996767E+00 ( -5.434eV)
-0.2025514E+00 ( -5.512eV)
-0.2125438E+00 ( -5.784eV)
-0.2286519E+00 ( -6.222eV)
-0.2322949E+00 ( -6.321eV)
-0.2343526E+00 ( -6.377eV)
-0.2579739E+00 ( -7.020eV)
-0.2787740E+00 ( -7.586eV)
-0.2798068E+00 ( -7.614eV)
-0.2914281E+00 ( -7.930eV)
-0.3032552E+00 ( -8.252eV)
-0.3164740E+00 ( -8.612eV)
-0.3412794E+00 ( -9.287eV)
-0.3884450E+00 ( -10.570eV)
-0.4269053E+00 ( -11.617eV)
-0.4476899E+00 ( -12.182eV)
-0.5315904E+00 ( -14.465eV)
-0.5547262E+00 ( -15.095eV)
-0.5658561E+00 ( -15.398eV)
-0.6532751E+00 ( -17.777eV)
-0.7016823E+00 ( -19.094eV)
-0.7839322E+00 ( -21.332eV)
-0.7928997E+00 ( -21.576eV)
-0.8680275E+00 ( -23.620eV)
Total PSPW energy : -0.1194371827E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0698, -0.0431, -0.0269 )
spin down ( -0.0698, -0.0431, -0.0269 )
total ( -0.0698, -0.0431, -0.0269 )
ionic ( -0.0660, -0.0204, 0.0017 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3260, 1.5648, 1.9415 ) au
|mu| = 2.5148 au, 6.3916 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
== Timing ==
cputime in seconds
prologue : 0.228891E+02
main loop : 0.540603E+01
epilogue : 0.587897E+01
total : 0.341741E+02
cputime/step: 0.108121E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.342078E+02 0.684156E+01 100.0 %
i/o time : 0.718438E+01 0.143688E+01 21.0 %
FFTs : 0.113203E+01 0.226407E+00 3.3 %
dot products : 0.205477E+00 0.410954E-01 0.6 %
geodesic : 0.207789E+00 0.415577E-01 0.6 %
ffm_dgemm : 0.293369E-01 0.586739E-02 0.1 %
fmf_dgemm : 0.206195E+00 0.412389E-01 0.6 %
mmm_dgemm : 0.974894E-03 0.194979E-03 0.0 %
m_diagonalize : 0.213694E-02 0.427389E-03 0.0 %
exchange correlation : 0.516100E+00 0.103220E+00 1.5 %
local pseudopotentials : 0.550940E+00 0.110188E+00 1.6 %
non-local pseudopotentials : 0.697099E+00 0.139420E+00 2.0 %
structure factors : 0.146031E-01 0.292062E-02 0.0 %
phase factors : 0.159978E-03 0.319956E-04 0.0 %
masking and packing : 0.419329E+00 0.838658E-01 1.2 %
queue fft : 0.194298E+01 0.388595E+00 5.7 %
queue fft (serial) : 0.883114E+00 0.176623E+00 2.6 %
queue fft (message passing): 0.101791E+01 0.203581E+00 3.0 %
non-local psp FFM : 0.186793E+00 0.373586E-01 0.5 %
non-local psp FMF : 0.493439E+00 0.986879E-01 1.4 %
non-local psp FFM A : 0.913184E-02 0.182637E-02 0.0 %
non-local psp FFM B : 0.166641E+00 0.333282E-01 0.5 %
>>> JOB COMPLETED AT Wed Nov 14 22:34:34 2018 <<<
Saving state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 867.0 date: Wed Nov 14 22:34:35 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371603E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371603E+03
== Timing ==
cputime in seconds
prologue : 0.229083E+02
main loop : 0.486339E+02
epilogue : 0.597678E+01
total : 0.775190E+02
cputime/step: 0.101321E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:35:57 2018 <<<
atom: 1 xyz: 1(-) wall time: 948.8 date: Wed Nov 14 22:35:57 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371604E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371604E+03
== Timing ==
cputime in seconds
prologue : 0.229099E+02
main loop : 0.487599E+02
epilogue : 0.590965E+01
total : 0.775795E+02
cputime/step: 0.101583E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:37:19 2018 <<<
atom: 1 xyz: 2(+) wall time: 1031.2 date: Wed Nov 14 22:37:19 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371538E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371538E+03
== Timing ==
cputime in seconds
prologue : 0.235513E+02
main loop : 0.420152E+02
epilogue : 0.587726E+01
total : 0.714438E+02
cputime/step: 0.105038E+01 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:38:36 2018 <<<
atom: 1 xyz: 2(-) wall time: 1108.0 date: Wed Nov 14 22:38:36 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371545E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371545E+03
== Timing ==
cputime in seconds
prologue : 0.228901E+02
main loop : 0.408399E+02
epilogue : 0.598221E+01
total : 0.697122E+02
cputime/step: 0.102100E+01 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:39:51 2018 <<<
atom: 1 xyz: 3(+) wall time: 1183.3 date: Wed Nov 14 22:39:52 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371562E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371562E+03
== Timing ==
cputime in seconds
prologue : 0.228892E+02
main loop : 0.484538E+02
epilogue : 0.688191E+01
total : 0.782250E+02
cputime/step: 0.100945E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:41:14 2018 <<<
atom: 1 xyz: 3(-) wall time: 1265.8 date: Wed Nov 14 22:41:14 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371572E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371572E+03
== Timing ==
cputime in seconds
prologue : 0.267672E+02
main loop : 0.496944E+02
epilogue : 0.599352E+01
total : 0.824551E+02
cputime/step: 0.103530E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:42:42 2018 <<<
atom: 2 xyz: 1(+) wall time: 1354.1 date: Wed Nov 14 22:42:42 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371512E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371512E+03
== Timing ==
cputime in seconds
prologue : 0.244805E+02
main loop : 0.486449E+02
epilogue : 0.587222E+01
total : 0.789976E+02
cputime/step: 0.101344E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:44:06 2018 <<<
atom: 2 xyz: 1(-) wall time: 1437.3 date: Wed Nov 14 22:44:06 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371545E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371545E+03
== Timing ==
cputime in seconds
prologue : 0.228790E+02
main loop : 0.485818E+02
epilogue : 0.581952E+01
total : 0.772803E+02
cputime/step: 0.101212E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:45:28 2018 <<<
atom: 2 xyz: 2(+) wall time: 1520.6 date: Wed Nov 14 22:45:29 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371491E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371491E+03
== Timing ==
cputime in seconds
prologue : 0.228860E+02
main loop : 0.500513E+02
epilogue : 0.593117E+01
total : 0.788685E+02
cputime/step: 0.104273E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:46:52 2018 <<<
atom: 2 xyz: 2(-) wall time: 1603.7 date: Wed Nov 14 22:46:52 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371535E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371535E+03
== Timing ==
cputime in seconds
prologue : 0.228802E+02
main loop : 0.488176E+02
epilogue : 0.606871E+01
total : 0.777665E+02
cputime/step: 0.101703E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:48:19 2018 <<<
atom: 2 xyz: 3(+) wall time: 1691.4 date: Wed Nov 14 22:48:20 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371720E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371720E+03
== Timing ==
cputime in seconds
prologue : 0.229041E+02
main loop : 0.486870E+02
epilogue : 0.585341E+01
total : 0.774446E+02
cputime/step: 0.101431E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:49:41 2018 <<<
atom: 2 xyz: 3(-) wall time: 1773.0 date: Wed Nov 14 22:49:41 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371697E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371697E+03
== Timing ==
cputime in seconds
prologue : 0.229080E+02
main loop : 0.505211E+02
epilogue : 0.582241E+01
total : 0.792515E+02
cputime/step: 0.101042E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:51:05 2018 <<<
atom: 3 xyz: 1(+) wall time: 1858.7 date: Wed Nov 14 22:51:07 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371702E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371702E+03
== Timing ==
cputime in seconds
prologue : 0.228942E+02
main loop : 0.547163E+02
epilogue : 0.594949E+01
total : 0.835600E+02
cputime/step: 0.103238E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:52:35 2018 <<<
atom: 3 xyz: 1(-) wall time: 1946.6 date: Wed Nov 14 22:52:35 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371744E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371744E+03
== Timing ==
cputime in seconds
prologue : 0.228896E+02
main loop : 0.534663E+02
epilogue : 0.600179E+01
total : 0.823577E+02
cputime/step: 0.100880E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:54:02 2018 <<<
atom: 3 xyz: 2(+) wall time: 2034.1 date: Wed Nov 14 22:54:02 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371524E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371524E+03
== Timing ==
cputime in seconds
prologue : 0.228861E+02
main loop : 0.534976E+02
epilogue : 0.606416E+01
total : 0.824479E+02
cputime/step: 0.100939E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:55:29 2018 <<<
atom: 3 xyz: 2(-) wall time: 2120.8 date: Wed Nov 14 22:55:29 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371583E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371583E+03
== Timing ==
cputime in seconds
prologue : 0.228930E+02
main loop : 0.540689E+02
epilogue : 0.676347E+01
total : 0.837253E+02
cputime/step: 0.102017E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:56:58 2018 <<<
atom: 3 xyz: 3(+) wall time: 2210.6 date: Wed Nov 14 22:56:59 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371753E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371753E+03
== Timing ==
cputime in seconds
prologue : 0.229141E+02
main loop : 0.567395E+02
epilogue : 0.633035E+01
total : 0.859839E+02
cputime/step: 0.103163E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 22:58:29 2018 <<<
atom: 3 xyz: 3(-) wall time: 2301.1 date: Wed Nov 14 22:58:29 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371748E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371748E+03
== Timing ==
cputime in seconds
prologue : 0.229229E+02
main loop : 0.576425E+02
epilogue : 0.642151E+01
total : 0.869869E+02
cputime/step: 0.104805E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:00:01 2018 <<<
atom: 4 xyz: 1(+) wall time: 2393.6 date: Wed Nov 14 23:00:02 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1194371645E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371645E+03
== Timing ==
cputime in seconds
prologue : 0.229213E+02
main loop : 0.622837E+02
epilogue : 0.592855E+01
total : 0.911335E+02
cputime/step: 0.105566E+01 ( 59 evalulations, 26 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:01:37 2018 <<<
atom: 4 xyz: 1(-) wall time: 2488.9 date: Wed Nov 14 23:01:37 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1194371605E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371605E+03
== Timing ==
cputime in seconds
prologue : 0.229302E+02
main loop : 0.587181E+02
epilogue : 0.602371E+01
total : 0.876720E+02
cputime/step: 0.103014E+01 ( 57 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:03:10 2018 <<<
atom: 4 xyz: 2(+) wall time: 2582.2 date: Wed Nov 14 23:03:10 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1194371686E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371686E+03
== Timing ==
cputime in seconds
prologue : 0.229244E+02
main loop : 0.567802E+02
epilogue : 0.592468E+01
total : 0.856293E+02
cputime/step: 0.103237E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:04:40 2018 <<<
atom: 4 xyz: 2(-) wall time: 2672.2 date: Wed Nov 14 23:04:40 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1194371711E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371711E+03
== Timing ==
cputime in seconds
prologue : 0.229469E+02
main loop : 0.567053E+02
epilogue : 0.601429E+01
total : 0.856664E+02
cputime/step: 0.103100E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:06:11 2018 <<<
atom: 4 xyz: 3(+) wall time: 2763.3 date: Wed Nov 14 23:06:12 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1194371798E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371798E+03
== Timing ==
cputime in seconds
prologue : 0.229226E+02
main loop : 0.566762E+02
epilogue : 0.600610E+01
total : 0.856049E+02
cputime/step: 0.103048E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:07:42 2018 <<<
atom: 4 xyz: 3(-) wall time: 2853.3 date: Wed Nov 14 23:07:42 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1194371741E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371741E+03
== Timing ==
cputime in seconds
prologue : 0.229367E+02
main loop : 0.546111E+02
epilogue : 0.599700E+01
total : 0.835448E+02
cputime/step: 0.103040E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:09:10 2018 <<<
atom: 5 xyz: 1(+) wall time: 2942.5 date: Wed Nov 14 23:09:11 2018
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1194371523E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371523E+03
== Timing ==
cputime in seconds
prologue : 0.229494E+02
main loop : 0.496226E+02
epilogue : 0.628572E+01
total : 0.788577E+02
cputime/step: 0.103380E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:10:34 2018 <<<
atom: 5 xyz: 1(-) wall time: 3025.7 date: Wed Nov 14 23:10:34 2018
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1194371550E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371550E+03
== Timing ==
cputime in seconds
prologue : 0.229346E+02
main loop : 0.497350E+02
epilogue : 0.587388E+01
total : 0.785435E+02
cputime/step: 0.103615E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:11:57 2018 <<<
atom: 5 xyz: 2(+) wall time: 3109.9 date: Wed Nov 14 23:11:58 2018
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1194371668E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371668E+03
== Timing ==
cputime in seconds
prologue : 0.229158E+02
main loop : 0.517605E+02
epilogue : 0.611282E+01
total : 0.807891E+02
cputime/step: 0.103521E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:13:24 2018 <<<
atom: 5 xyz: 2(-) wall time: 3195.7 date: Wed Nov 14 23:13:24 2018
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1194371671E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371671E+03
== Timing ==
cputime in seconds
prologue : 0.229541E+02
main loop : 0.517011E+02
epilogue : 0.607169E+01
total : 0.807268E+02
cputime/step: 0.103402E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:14:50 2018 <<<
atom: 5 xyz: 3(+) wall time: 3281.9 date: Wed Nov 14 23:14:50 2018
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1194371582E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371582E+03
== Timing ==
cputime in seconds
prologue : 0.229446E+02
main loop : 0.542709E+02
epilogue : 0.659170E+01
total : 0.838072E+02
cputime/step: 0.104367E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:16:18 2018 <<<
atom: 5 xyz: 3(-) wall time: 3371.0 date: Wed Nov 14 23:16:19 2018
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1194371549E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371549E+03
== Timing ==
cputime in seconds
prologue : 0.229524E+02
main loop : 0.548454E+02
epilogue : 0.598169E+01
total : 0.837795E+02
cputime/step: 0.105472E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:17:47 2018 <<<
atom: 6 xyz: 1(+) wall time: 3459.7 date: Wed Nov 14 23:17:48 2018
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1194371501E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371501E+03
== Timing ==
cputime in seconds
prologue : 0.235435E+02
main loop : 0.553795E+02
epilogue : 0.608271E+01
total : 0.850057E+02
cputime/step: 0.104490E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:19:17 2018 <<<
atom: 6 xyz: 1(-) wall time: 3549.1 date: Wed Nov 14 23:19:17 2018
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1194371487E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371487E+03
== Timing ==
cputime in seconds
prologue : 0.229505E+02
main loop : 0.545637E+02
epilogue : 0.605005E+01
total : 0.835642E+02
cputime/step: 0.104930E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:20:46 2018 <<<
atom: 6 xyz: 2(+) wall time: 3638.2 date: Wed Nov 14 23:20:46 2018
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1194371705E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371705E+03
== Timing ==
cputime in seconds
prologue : 0.229295E+02
main loop : 0.492942E+02
epilogue : 0.600085E+01
total : 0.782245E+02
cputime/step: 0.102696E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:22:09 2018 <<<
atom: 6 xyz: 2(-) wall time: 3721.0 date: Wed Nov 14 23:22:09 2018
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1194371682E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371682E+03
== Timing ==
cputime in seconds
prologue : 0.229349E+02
main loop : 0.500252E+02
epilogue : 0.599888E+01
total : 0.789589E+02
cputime/step: 0.104219E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:23:33 2018 <<<
atom: 6 xyz: 3(+) wall time: 3805.8 date: Wed Nov 14 23:23:34 2018
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1194371548E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371548E+03
== Timing ==
cputime in seconds
prologue : 0.229367E+02
main loop : 0.499712E+02
epilogue : 0.601841E+01
total : 0.789263E+02
cputime/step: 0.104107E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:24:57 2018 <<<
atom: 6 xyz: 3(-) wall time: 3889.1 date: Wed Nov 14 23:24:57 2018
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1194371553E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371553E+03
== Timing ==
cputime in seconds
prologue : 0.229447E+02
main loop : 0.498903E+02
epilogue : 0.603756E+01
total : 0.788725E+02
cputime/step: 0.103938E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:26:21 2018 <<<
atom: 7 xyz: 1(+) wall time: 3973.7 date: Wed Nov 14 23:26:22 2018
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1194371527E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371527E+03
== Timing ==
cputime in seconds
prologue : 0.229445E+02
main loop : 0.540532E+02
epilogue : 0.587983E+01
total : 0.828775E+02
cputime/step: 0.103948E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:27:49 2018 <<<
atom: 7 xyz: 1(-) wall time: 4061.2 date: Wed Nov 14 23:27:49 2018
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1194371474E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371474E+03
== Timing ==
cputime in seconds
prologue : 0.229393E+02
main loop : 0.540094E+02
epilogue : 0.591533E+01
total : 0.828641E+02
cputime/step: 0.103864E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:29:18 2018 <<<
atom: 7 xyz: 2(+) wall time: 4149.9 date: Wed Nov 14 23:29:18 2018
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1194371707E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371707E+03
== Timing ==
cputime in seconds
prologue : 0.229409E+02
main loop : 0.505073E+02
epilogue : 0.622422E+01
total : 0.796724E+02
cputime/step: 0.105224E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:30:42 2018 <<<
atom: 7 xyz: 2(-) wall time: 4234.1 date: Wed Nov 14 23:30:42 2018
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1194371668E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371668E+03
== Timing ==
cputime in seconds
prologue : 0.229301E+02
main loop : 0.499121E+02
epilogue : 0.594217E+01
total : 0.787843E+02
cputime/step: 0.103984E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:32:06 2018 <<<
atom: 7 xyz: 3(+) wall time: 4318.2 date: Wed Nov 14 23:32:06 2018
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1194371565E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371565E+03
== Timing ==
cputime in seconds
prologue : 0.229299E+02
main loop : 0.500211E+02
epilogue : 0.596966E+01
total : 0.789207E+02
cputime/step: 0.104211E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:33:30 2018 <<<
atom: 7 xyz: 3(-) wall time: 4401.6 date: Wed Nov 14 23:33:30 2018
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1194371540E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371540E+03
== Timing ==
cputime in seconds
prologue : 0.229739E+02
main loop : 0.499484E+02
epilogue : 0.606350E+01
total : 0.789858E+02
cputime/step: 0.104059E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:34:54 2018 <<<
atom: 8 xyz: 1(+) wall time: 4486.0 date: Wed Nov 14 23:34:54 2018
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1194371489E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371489E+03
== Timing ==
cputime in seconds
prologue : 0.229327E+02
main loop : 0.498605E+02
epilogue : 0.582577E+01
total : 0.786190E+02
cputime/step: 0.103876E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:36:17 2018 <<<
atom: 8 xyz: 1(-) wall time: 4568.9 date: Wed Nov 14 23:36:17 2018
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1194371487E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371487E+03
== Timing ==
cputime in seconds
prologue : 0.229413E+02
main loop : 0.498479E+02
epilogue : 0.586206E+01
total : 0.786513E+02
cputime/step: 0.103850E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:37:41 2018 <<<
atom: 8 xyz: 2(+) wall time: 4653.1 date: Wed Nov 14 23:37:41 2018
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1194371683E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371683E+03
== Timing ==
cputime in seconds
prologue : 0.229749E+02
main loop : 0.518462E+02
epilogue : 0.614348E+01
total : 0.809646E+02
cputime/step: 0.103692E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:39:07 2018 <<<
atom: 8 xyz: 2(-) wall time: 4738.3 date: Wed Nov 14 23:39:07 2018
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1194371705E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371705E+03
== Timing ==
cputime in seconds
prologue : 0.229191E+02
main loop : 0.516734E+02
epilogue : 0.586699E+01
total : 0.804594E+02
cputime/step: 0.103347E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:40:32 2018 <<<
atom: 8 xyz: 3(+) wall time: 4824.7 date: Wed Nov 14 23:40:33 2018
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1194371545E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371545E+03
== Timing ==
cputime in seconds
prologue : 0.229185E+02
main loop : 0.539255E+02
epilogue : 0.578751E+01
total : 0.826315E+02
cputime/step: 0.103703E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:42:01 2018 <<<
atom: 8 xyz: 3(-) wall time: 4912.4 date: Wed Nov 14 23:42:01 2018
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1194371577E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371577E+03
== Timing ==
cputime in seconds
prologue : 0.229252E+02
main loop : 0.538332E+02
epilogue : 0.590361E+01
total : 0.826620E+02
cputime/step: 0.103525E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:43:28 2018 <<<
atom: 9 xyz: 1(+) wall time: 5000.4 date: Wed Nov 14 23:43:29 2018
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1194371515E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371515E+03
== Timing ==
cputime in seconds
prologue : 0.229275E+02
main loop : 0.547180E+02
epilogue : 0.591981E+01
total : 0.835654E+02
cputime/step: 0.103242E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:44:57 2018 <<<
atom: 9 xyz: 1(-) wall time: 5088.3 date: Wed Nov 14 23:44:57 2018
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1194371513E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371513E+03
== Timing ==
cputime in seconds
prologue : 0.229350E+02
main loop : 0.537362E+02
epilogue : 0.591016E+01
total : 0.825814E+02
cputime/step: 0.103339E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:46:24 2018 <<<
atom: 9 xyz: 2(+) wall time: 5176.7 date: Wed Nov 14 23:46:25 2018
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1194371697E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371697E+03
== Timing ==
cputime in seconds
prologue : 0.229305E+02
main loop : 0.497456E+02
epilogue : 0.584994E+01
total : 0.785261E+02
cputime/step: 0.103637E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:47:48 2018 <<<
atom: 9 xyz: 2(-) wall time: 5259.6 date: Wed Nov 14 23:47:48 2018
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1194371676E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371676E+03
== Timing ==
cputime in seconds
prologue : 0.229254E+02
main loop : 0.495940E+02
epilogue : 0.603328E+01
total : 0.785527E+02
cputime/step: 0.103321E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:49:11 2018 <<<
atom: 9 xyz: 3(+) wall time: 5343.5 date: Wed Nov 14 23:49:12 2018
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1194371558E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371558E+03
== Timing ==
cputime in seconds
prologue : 0.229194E+02
main loop : 0.496539E+02
epilogue : 0.596375E+01
total : 0.785371E+02
cputime/step: 0.103446E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:50:35 2018 <<<
atom: 9 xyz: 3(-) wall time: 5426.4 date: Wed Nov 14 23:50:35 2018
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1194371515E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371515E+03
== Timing ==
cputime in seconds
prologue : 0.233090E+02
main loop : 0.495116E+02
epilogue : 0.603234E+01
total : 0.788529E+02
cputime/step: 0.103149E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:51:59 2018 <<<
atom: 10 xyz: 1(+) wall time: 5510.9 date: Wed Nov 14 23:51:59 2018
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371510E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371510E+03
== Timing ==
cputime in seconds
prologue : 0.229097E+02
main loop : 0.536881E+02
epilogue : 0.590067E+01
total : 0.824985E+02
cputime/step: 0.103246E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:53:26 2018 <<<
atom: 10 xyz: 1(-) wall time: 5597.8 date: Wed Nov 14 23:53:26 2018
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371523E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371523E+03
== Timing ==
cputime in seconds
prologue : 0.229229E+02
main loop : 0.548508E+02
epilogue : 0.656851E+01
total : 0.843422E+02
cputime/step: 0.103492E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:54:55 2018 <<<
atom: 10 xyz: 2(+) wall time: 5688.6 date: Wed Nov 14 23:54:57 2018
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371717E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371717E+03
== Timing ==
cputime in seconds
prologue : 0.228996E+02
main loop : 0.533282E+02
epilogue : 0.630636E+01
total : 0.825342E+02
cputime/step: 0.102554E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:56:24 2018 <<<
atom: 10 xyz: 2(-) wall time: 5775.6 date: Wed Nov 14 23:56:24 2018
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371699E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371699E+03
== Timing ==
cputime in seconds
prologue : 0.229285E+02
main loop : 0.536586E+02
epilogue : 0.600042E+01
total : 0.825876E+02
cputime/step: 0.103190E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:57:51 2018 <<<
atom: 10 xyz: 3(+) wall time: 5863.0 date: Wed Nov 14 23:57:51 2018
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371585E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371585E+03
== Timing ==
cputime in seconds
prologue : 0.229080E+02
main loop : 0.536552E+02
epilogue : 0.608661E+01
total : 0.826498E+02
cputime/step: 0.103183E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed Nov 14 23:59:18 2018 <<<
atom: 10 xyz: 3(-) wall time: 5949.8 date: Wed Nov 14 23:59:18 2018
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371579E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371579E+03
== Timing ==
cputime in seconds
prologue : 0.229192E+02
main loop : 0.536823E+02
epilogue : 0.582246E+01
total : 0.824240E+02
cputime/step: 0.103235E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:00:45 2018 <<<
atom: 11 xyz: 1(+) wall time: 6037.5 date: Thu Nov 15 00:00:46 2018
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371493E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371493E+03
== Timing ==
cputime in seconds
prologue : 0.229431E+02
main loop : 0.518038E+02
epilogue : 0.586820E+01
total : 0.806151E+02
cputime/step: 0.103608E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:02:11 2018 <<<
atom: 11 xyz: 1(-) wall time: 6122.3 date: Thu Nov 15 00:02:11 2018
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371500E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371500E+03
== Timing ==
cputime in seconds
prologue : 0.229165E+02
main loop : 0.504269E+02
epilogue : 0.588486E+01
total : 0.792283E+02
cputime/step: 0.105056E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:03:35 2018 <<<
atom: 11 xyz: 2(+) wall time: 6207.0 date: Thu Nov 15 00:03:35 2018
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371719E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371719E+03
== Timing ==
cputime in seconds
prologue : 0.229520E+02
main loop : 0.499365E+02
epilogue : 0.585232E+01
total : 0.787409E+02
cputime/step: 0.104034E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:04:58 2018 <<<
atom: 11 xyz: 2(-) wall time: 6290.0 date: Thu Nov 15 00:04:58 2018
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371669E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371669E+03
== Timing ==
cputime in seconds
prologue : 0.229700E+02
main loop : 0.503817E+02
epilogue : 0.592378E+01
total : 0.792755E+02
cputime/step: 0.104962E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:06:22 2018 <<<
atom: 11 xyz: 3(+) wall time: 6374.7 date: Thu Nov 15 00:06:23 2018
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371580E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371580E+03
== Timing ==
cputime in seconds
prologue : 0.229272E+02
main loop : 0.499252E+02
epilogue : 0.586785E+01
total : 0.787203E+02
cputime/step: 0.104011E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:07:46 2018 <<<
atom: 11 xyz: 3(-) wall time: 6457.8 date: Thu Nov 15 00:07:46 2018
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371484E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371484E+03
== Timing ==
cputime in seconds
prologue : 0.229293E+02
main loop : 0.499987E+02
epilogue : 0.591209E+01
total : 0.788401E+02
cputime/step: 0.104164E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:09:10 2018 <<<
atom: 12 xyz: 1(+) wall time: 6542.1 date: Thu Nov 15 00:09:10 2018
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371718E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371718E+03
== Timing ==
cputime in seconds
prologue : 0.229236E+02
main loop : 0.529306E+02
epilogue : 0.583983E+01
total : 0.816940E+02
cputime/step: 0.103786E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:10:37 2018 <<<
atom: 12 xyz: 1(-) wall time: 6628.4 date: Thu Nov 15 00:10:37 2018
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371702E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371702E+03
== Timing ==
cputime in seconds
prologue : 0.229284E+02
main loop : 0.548939E+02
epilogue : 0.595027E+01
total : 0.837726E+02
cputime/step: 0.103573E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:12:05 2018 <<<
atom: 12 xyz: 2(+) wall time: 6717.6 date: Thu Nov 15 00:12:06 2018
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371773E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371773E+03
== Timing ==
cputime in seconds
prologue : 0.229210E+02
main loop : 0.569003E+02
epilogue : 0.592491E+01
total : 0.857462E+02
cputime/step: 0.103455E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:13:36 2018 <<<
atom: 12 xyz: 2(-) wall time: 6807.7 date: Thu Nov 15 00:13:36 2018
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371807E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371807E+03
== Timing ==
cputime in seconds
prologue : 0.229177E+02
main loop : 0.568911E+02
epilogue : 0.588572E+01
total : 0.856945E+02
cputime/step: 0.103438E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:15:07 2018 <<<
atom: 12 xyz: 3(+) wall time: 6898.8 date: Thu Nov 15 00:15:07 2018
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371563E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371563E+03
== Timing ==
cputime in seconds
prologue : 0.229270E+02
main loop : 0.547298E+02
epilogue : 0.590762E+01
total : 0.835644E+02
cputime/step: 0.103264E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:16:36 2018 <<<
atom: 12 xyz: 3(-) wall time: 6987.7 date: Thu Nov 15 00:16:36 2018
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371623E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371623E+03
== Timing ==
cputime in seconds
prologue : 0.229233E+02
main loop : 0.541916E+02
epilogue : 0.598667E+01
total : 0.831016E+02
cputime/step: 0.102248E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:18:04 2018 <<<
atom: 13 xyz: 1(+) wall time: 7076.1 date: Thu Nov 15 00:18:04 2018
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371582E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371582E+03
== Timing ==
cputime in seconds
prologue : 0.229252E+02
main loop : 0.567242E+02
epilogue : 0.590913E+01
total : 0.855585E+02
cputime/step: 0.103135E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:19:34 2018 <<<
atom: 13 xyz: 1(-) wall time: 7165.9 date: Thu Nov 15 00:19:34 2018
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371563E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371563E+03
== Timing ==
cputime in seconds
prologue : 0.229830E+02
main loop : 0.566790E+02
epilogue : 0.593241E+01
total : 0.855945E+02
cputime/step: 0.103053E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:21:05 2018 <<<
atom: 13 xyz: 2(+) wall time: 7256.7 date: Thu Nov 15 00:21:05 2018
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371806E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371806E+03
== Timing ==
cputime in seconds
prologue : 0.229332E+02
main loop : 0.565605E+02
epilogue : 0.570901E+01
total : 0.852027E+02
cputime/step: 0.102837E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:22:35 2018 <<<
atom: 13 xyz: 2(-) wall time: 7346.3 date: Thu Nov 15 00:22:35 2018
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371779E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371779E+03
== Timing ==
cputime in seconds
prologue : 0.229273E+02
main loop : 0.565861E+02
epilogue : 0.596359E+01
total : 0.854770E+02
cputime/step: 0.102884E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:24:05 2018 <<<
atom: 13 xyz: 3(+) wall time: 7437.2 date: Thu Nov 15 00:24:05 2018
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371762E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371762E+03
== Timing ==
cputime in seconds
prologue : 0.230164E+02
main loop : 0.542640E+02
epilogue : 0.595251E+01
total : 0.832329E+02
cputime/step: 0.102385E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:25:33 2018 <<<
atom: 13 xyz: 3(-) wall time: 7524.6 date: Thu Nov 15 00:25:33 2018
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1194371740E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371740E+03
== Timing ==
cputime in seconds
prologue : 0.229319E+02
main loop : 0.542190E+02
epilogue : 0.585879E+01
total : 0.830097E+02
cputime/step: 0.102300E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:27:01 2018 <<<
atom: 14 xyz: 1(+) wall time: 7612.9 date: Thu Nov 15 00:27:01 2018
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1194371787E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371787E+03
== Timing ==
cputime in seconds
prologue : 0.229341E+02
main loop : 0.334560E+02
epilogue : 0.581516E+01
total : 0.622052E+02
cputime/step: 0.104550E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:28:08 2018 <<<
atom: 14 xyz: 1(-) wall time: 7679.5 date: Thu Nov 15 00:28:08 2018
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1194371785E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371785E+03
== Timing ==
cputime in seconds
prologue : 0.245613E+02
main loop : 0.347200E+02
epilogue : 0.602939E+01
total : 0.653107E+02
cputime/step: 0.108500E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:29:18 2018 <<<
atom: 14 xyz: 2(+) wall time: 7750.4 date: Thu Nov 15 00:29:19 2018
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1194371699E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371699E+03
== Timing ==
cputime in seconds
prologue : 0.229279E+02
main loop : 0.359269E+02
epilogue : 0.628015E+01
total : 0.651350E+02
cputime/step: 0.105667E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:30:28 2018 <<<
atom: 14 xyz: 2(-) wall time: 7819.8 date: Thu Nov 15 00:30:28 2018
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1194371702E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371702E+03
== Timing ==
cputime in seconds
prologue : 0.229346E+02
main loop : 0.356684E+02
epilogue : 0.589258E+01
total : 0.644956E+02
cputime/step: 0.104907E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:31:37 2018 <<<
atom: 14 xyz: 3(+) wall time: 7889.5 date: Thu Nov 15 00:31:38 2018
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1194371780E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371780E+03
== Timing ==
cputime in seconds
prologue : 0.229653E+02
main loop : 0.335311E+02
epilogue : 0.587453E+01
total : 0.623709E+02
cputime/step: 0.104785E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:32:45 2018 <<<
atom: 14 xyz: 3(-) wall time: 7956.4 date: Thu Nov 15 00:32:45 2018
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1194371782E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371782E+03
== Timing ==
cputime in seconds
prologue : 0.229223E+02
main loop : 0.335206E+02
epilogue : 0.598995E+01
total : 0.624329E+02
cputime/step: 0.104752E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:33:52 2018 <<<
atom: 15 xyz: 1(+) wall time: 8024.6 date: Thu Nov 15 00:33:53 2018
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1194371798E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371798E+03
== Timing ==
cputime in seconds
prologue : 0.229338E+02
main loop : 0.335977E+02
epilogue : 0.601176E+01
total : 0.625433E+02
cputime/step: 0.104993E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:35:00 2018 <<<
atom: 15 xyz: 1(-) wall time: 8091.4 date: Thu Nov 15 00:35:00 2018
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1194371798E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371798E+03
== Timing ==
cputime in seconds
prologue : 0.229514E+02
main loop : 0.339637E+02
epilogue : 0.585755E+01
total : 0.627727E+02
cputime/step: 0.106137E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:36:07 2018 <<<
atom: 15 xyz: 2(+) wall time: 8159.5 date: Thu Nov 15 00:36:08 2018
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1194371729E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371729E+03
== Timing ==
cputime in seconds
prologue : 0.229783E+02
main loop : 0.359685E+02
epilogue : 0.608068E+01
total : 0.650275E+02
cputime/step: 0.105790E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:37:17 2018 <<<
atom: 15 xyz: 2(-) wall time: 8228.9 date: Thu Nov 15 00:37:17 2018
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1194371714E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371714E+03
== Timing ==
cputime in seconds
prologue : 0.229268E+02
main loop : 0.357611E+02
epilogue : 0.582931E+01
total : 0.645172E+02
cputime/step: 0.105180E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:38:27 2018 <<<
atom: 15 xyz: 3(+) wall time: 8299.1 date: Thu Nov 15 00:38:27 2018
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1194371741E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371741E+03
== Timing ==
cputime in seconds
prologue : 0.229479E+02
main loop : 0.336937E+02
epilogue : 0.609584E+01
total : 0.627374E+02
cputime/step: 0.105293E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:39:35 2018 <<<
atom: 15 xyz: 3(-) wall time: 8366.3 date: Thu Nov 15 00:39:35 2018
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1194371753E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371753E+03
== Timing ==
cputime in seconds
prologue : 0.229442E+02
main loop : 0.335887E+02
epilogue : 0.618564E+01
total : 0.627185E+02
cputime/step: 0.104965E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:40:43 2018 <<<
atom: 16 xyz: 1(+) wall time: 8436.6 date: Thu Nov 15 00:40:45 2018
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1194371772E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371772E+03
== Timing ==
cputime in seconds
prologue : 0.229241E+02
main loop : 0.341886E+02
epilogue : 0.585324E+01
total : 0.629660E+02
cputime/step: 0.106839E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:41:53 2018 <<<
atom: 16 xyz: 1(-) wall time: 8504.5 date: Thu Nov 15 00:41:53 2018
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1194371772E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371772E+03
== Timing ==
cputime in seconds
prologue : 0.229318E+02
main loop : 0.344821E+02
epilogue : 0.577846E+01
total : 0.631923E+02
cputime/step: 0.107756E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:43:01 2018 <<<
atom: 16 xyz: 2(+) wall time: 8573.2 date: Thu Nov 15 00:43:01 2018
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1194371800E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371800E+03
== Timing ==
cputime in seconds
prologue : 0.229451E+02
main loop : 0.342441E+02
epilogue : 0.575835E+01
total : 0.629475E+02
cputime/step: 0.107013E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:44:09 2018 <<<
atom: 16 xyz: 2(-) wall time: 8640.6 date: Thu Nov 15 00:44:09 2018
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1194371801E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371801E+03
== Timing ==
cputime in seconds
prologue : 0.229172E+02
main loop : 0.342544E+02
epilogue : 0.603773E+01
total : 0.632093E+02
cputime/step: 0.107045E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:45:18 2018 <<<
atom: 16 xyz: 3(+) wall time: 8710.4 date: Thu Nov 15 00:45:19 2018
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1194371695E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371695E+03
== Timing ==
cputime in seconds
prologue : 0.229282E+02
main loop : 0.362943E+02
epilogue : 0.615345E+01
total : 0.653759E+02
cputime/step: 0.106748E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:46:28 2018 <<<
atom: 16 xyz: 3(-) wall time: 8780.0 date: Thu Nov 15 00:46:28 2018
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1194371713E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371713E+03
== Timing ==
cputime in seconds
prologue : 0.229244E+02
main loop : 0.362689E+02
epilogue : 0.595543E+01
total : 0.651488E+02
cputime/step: 0.106673E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:47:38 2018 <<<
atom: 17 xyz: 1(+) wall time: 8850.6 date: Thu Nov 15 00:47:39 2018
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1194371777E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371777E+03
== Timing ==
cputime in seconds
prologue : 0.229318E+02
main loop : 0.342366E+02
epilogue : 0.582428E+01
total : 0.629926E+02
cputime/step: 0.106989E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:48:46 2018 <<<
atom: 17 xyz: 1(-) wall time: 8918.0 date: Thu Nov 15 00:48:46 2018
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1194371769E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371769E+03
== Timing ==
cputime in seconds
prologue : 0.231989E+02
main loop : 0.337814E+02
epilogue : 0.612303E+01
total : 0.631033E+02
cputime/step: 0.105567E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:49:55 2018 <<<
atom: 17 xyz: 2(+) wall time: 8987.0 date: Thu Nov 15 00:49:55 2018
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1194371790E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371790E+03
== Timing ==
cputime in seconds
prologue : 0.229239E+02
main loop : 0.358313E+02
epilogue : 0.625045E+01
total : 0.650056E+02
cputime/step: 0.105386E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:51:05 2018 <<<
atom: 17 xyz: 2(-) wall time: 9056.3 date: Thu Nov 15 00:51:05 2018
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1194371792E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371792E+03
== Timing ==
cputime in seconds
prologue : 0.232042E+02
main loop : 0.363765E+02
epilogue : 0.586760E+01
total : 0.654482E+02
cputime/step: 0.106990E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:52:14 2018 <<<
atom: 17 xyz: 3(+) wall time: 9126.8 date: Thu Nov 15 00:52:15 2018
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1194371705E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371705E+03
== Timing ==
cputime in seconds
prologue : 0.229370E+02
main loop : 0.358613E+02
epilogue : 0.589902E+01
total : 0.646973E+02
cputime/step: 0.105475E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:53:24 2018 <<<
atom: 17 xyz: 3(-) wall time: 9196.2 date: Thu Nov 15 00:53:24 2018
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1194371709E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371709E+03
== Timing ==
cputime in seconds
prologue : 0.230988E+02
main loop : 0.357878E+02
epilogue : 0.597938E+01
total : 0.648659E+02
cputime/step: 0.105258E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:54:34 2018 <<<
atom: 18 xyz: 1(+) wall time: 9266.7 date: Thu Nov 15 00:54:35 2018
Fixed ion positions: 19 20
Total PSPW energy : -0.1194371748E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371748E+03
== Timing ==
cputime in seconds
prologue : 0.229265E+02
main loop : 0.337526E+02
epilogue : 0.605286E+01
total : 0.627320E+02
cputime/step: 0.105477E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:55:42 2018 <<<
atom: 18 xyz: 1(-) wall time: 9333.7 date: Thu Nov 15 00:55:42 2018
Fixed ion positions: 19 20
Total PSPW energy : -0.1194371761E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371761E+03
== Timing ==
cputime in seconds
prologue : 0.229454E+02
main loop : 0.337067E+02
epilogue : 0.595891E+01
total : 0.626110E+02
cputime/step: 0.105333E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:56:49 2018 <<<
atom: 18 xyz: 2(+) wall time: 9401.8 date: Thu Nov 15 00:56:50 2018
Fixed ion positions: 19 20
Total PSPW energy : -0.1194371771E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371771E+03
== Timing ==
cputime in seconds
prologue : 0.229216E+02
main loop : 0.357447E+02
epilogue : 0.593882E+01
total : 0.646051E+02
cputime/step: 0.105131E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:57:59 2018 <<<
atom: 18 xyz: 2(-) wall time: 9471.1 date: Thu Nov 15 00:57:59 2018
Fixed ion positions: 19 20
Total PSPW energy : -0.1194371780E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371780E+03
== Timing ==
cputime in seconds
prologue : 0.229249E+02
main loop : 0.381228E+02
epilogue : 0.610158E+01
total : 0.671493E+02
cputime/step: 0.112126E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 00:59:11 2018 <<<
atom: 18 xyz: 3(+) wall time: 9543.6 date: Thu Nov 15 00:59:12 2018
Fixed ion positions: 19 20
Total PSPW energy : -0.1194371734E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371734E+03
== Timing ==
cputime in seconds
prologue : 0.229305E+02
main loop : 0.357643E+02
epilogue : 0.587242E+01
total : 0.645672E+02
cputime/step: 0.105189E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:00:21 2018 <<<
atom: 18 xyz: 3(-) wall time: 9612.5 date: Thu Nov 15 01:00:21 2018
Fixed ion positions: 19 20
Total PSPW energy : -0.1194371747E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371747E+03
== Timing ==
cputime in seconds
prologue : 0.229227E+02
main loop : 0.357654E+02
epilogue : 0.608886E+01
total : 0.647770E+02
cputime/step: 0.105192E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:01:31 2018 <<<
atom: 19 xyz: 1(+) wall time: 9683.4 date: Thu Nov 15 01:01:32 2018
Fixed ion positions: 20
Total PSPW energy : -0.1194371668E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371668E+03
== Timing ==
cputime in seconds
prologue : 0.229281E+02
main loop : 0.357421E+02
epilogue : 0.608481E+01
total : 0.647550E+02
cputime/step: 0.105124E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:02:41 2018 <<<
atom: 19 xyz: 1(-) wall time: 9752.7 date: Thu Nov 15 01:02:41 2018
Fixed ion positions: 20
Total PSPW energy : -0.1194371665E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371665E+03
== Timing ==
cputime in seconds
prologue : 0.229307E+02
main loop : 0.356982E+02
epilogue : 0.588023E+01
total : 0.645091E+02
cputime/step: 0.104995E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:03:50 2018 <<<
atom: 19 xyz: 2(+) wall time: 9822.7 date: Thu Nov 15 01:03:51 2018
Fixed ion positions: 20
Total PSPW energy : -0.1194371809E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371809E+03
== Timing ==
cputime in seconds
prologue : 0.229300E+02
main loop : 0.357077E+02
epilogue : 0.597252E+01
total : 0.646102E+02
cputime/step: 0.105023E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:05:00 2018 <<<
atom: 19 xyz: 2(-) wall time: 9891.5 date: Thu Nov 15 01:05:00 2018
Fixed ion positions: 20
Total PSPW energy : -0.1194371806E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371806E+03
== Timing ==
cputime in seconds
prologue : 0.229204E+02
main loop : 0.357067E+02
epilogue : 0.593873E+01
total : 0.645658E+02
cputime/step: 0.105020E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:06:09 2018 <<<
atom: 19 xyz: 3(+) wall time: 9961.6 date: Thu Nov 15 01:06:10 2018
Fixed ion positions: 20
Total PSPW energy : -0.1194371802E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371802E+03
== Timing ==
cputime in seconds
prologue : 0.229315E+02
main loop : 0.336693E+02
epilogue : 0.594837E+01
total : 0.625491E+02
cputime/step: 0.105217E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:07:17 2018 <<<
atom: 19 xyz: 3(-) wall time: 10028.6 date: Thu Nov 15 01:07:17 2018
Fixed ion positions: 20
Total PSPW energy : -0.1194371792E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371792E+03
== Timing ==
cputime in seconds
prologue : 0.229194E+02
main loop : 0.337060E+02
epilogue : 0.598674E+01
total : 0.626122E+02
cputime/step: 0.105331E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:08:24 2018 <<<
atom: 20 xyz: 1(+) wall time: 10096.8 date: Thu Nov 15 01:08:25 2018
Total PSPW energy : -0.1194371777E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371777E+03
== Timing ==
cputime in seconds
prologue : 0.229194E+02
main loop : 0.344012E+02
epilogue : 0.600807E+01
total : 0.633287E+02
cputime/step: 0.107504E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:09:33 2018 <<<
atom: 20 xyz: 1(-) wall time: 10164.7 date: Thu Nov 15 01:09:33 2018
Total PSPW energy : -0.1194371778E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371778E+03
== Timing ==
cputime in seconds
prologue : 0.229267E+02
main loop : 0.343787E+02
epilogue : 0.590504E+01
total : 0.632104E+02
cputime/step: 0.107433E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:10:41 2018 <<<
atom: 20 xyz: 2(+) wall time: 10233.4 date: Thu Nov 15 01:10:42 2018
Total PSPW energy : -0.1194371786E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371786E+03
== Timing ==
cputime in seconds
prologue : 0.229260E+02
main loop : 0.357923E+02
epilogue : 0.584597E+01
total : 0.645643E+02
cputime/step: 0.105272E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:11:51 2018 <<<
atom: 20 xyz: 2(-) wall time: 10302.5 date: Thu Nov 15 01:11:51 2018
Total PSPW energy : -0.1194371791E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371791E+03
== Timing ==
cputime in seconds
prologue : 0.229260E+02
main loop : 0.357775E+02
epilogue : 0.631483E+01
total : 0.650184E+02
cputime/step: 0.105228E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:13:01 2018 <<<
atom: 20 xyz: 3(+) wall time: 10373.2 date: Thu Nov 15 01:13:01 2018
Total PSPW energy : -0.1194371703E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371703E+03
== Timing ==
cputime in seconds
prologue : 0.229254E+02
main loop : 0.357971E+02
epilogue : 0.670258E+01
total : 0.654251E+02
cputime/step: 0.105286E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:14:11 2018 <<<
atom: 20 xyz: 3(-) wall time: 10442.9 date: Thu Nov 15 01:14:11 2018
Total PSPW energy : -0.1194371700E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1194371700E+03
== Timing ==
cputime in seconds
prologue : 0.229046E+02
main loop : 0.355226E+02
epilogue : 0.580830E+01
total : 0.642355E+02
cputime/step: 0.104478E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Nov 15 01:15:21 2018 <<<
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.4480 0.0117 0.0057 -0.1869 0.0030 -0.0258 -0.0218 0.0181
2 0.0117 0.5719 -0.0102 0.0114 -0.0678 0.0028 0.0411 -0.0076
3 0.0057 -0.0102 0.5214 -0.0252 0.0019 -0.0665 -0.0231 0.0129
4 -0.1869 0.0114 -0.0252 0.5983 -0.1840 0.1446 -0.2310 0.2241
5 0.0030 -0.0678 0.0019 -0.1840 0.6293 -0.1792 0.2064 -0.4531
6 -0.0258 0.0028 -0.0665 0.1446 -0.1792 0.2378 -0.1054 0.1762
7 -0.0218 0.0411 -0.0231 -0.2310 0.2064 -0.1054 0.2085 -0.2396
8 0.0181 -0.0076 0.0129 0.2241 -0.4531 0.1762 -0.2396 0.5481
9 -0.0115 0.0140 0.0055 -0.1127 0.1761 -0.1523 0.1175 -0.2126
10 -0.0266 -0.0389 -0.0095 -0.1022 0.0059 0.0052 0.0309 -0.0208
11 -0.0099 -0.0032 -0.0029 -0.0100 -0.0946 -0.0044 -0.0083 -0.0870
12 -0.0017 -0.0021 0.0050 0.0013 -0.0026 -0.0425 0.0055 0.0234
13 -0.0005 -0.0016 0.0015 -0.0486 -0.0593 -0.0149 0.0010 0.0160
14 -0.0027 -0.0030 -0.0001 -0.0391 0.0042 0.0039 0.0005 -0.0017
15 -0.0021 -0.0030 0.0022 -0.0038 0.0065 -0.0009 0.0013 0.0000
16 -0.0039 -0.0030 -0.0009 -0.0024 0.0123 -0.0014 0.0029 -0.0083
17 -0.0015 0.0001 -0.0001 -0.0013 0.0009 -0.0001 -0.0001 -0.0009
18 -0.0003 0.0005 0.0007 0.0029 -0.0005 0.0014 -0.0004 -0.0009
19 -0.0019 -0.0009 -0.0002 -0.0023 -0.0021 -0.0022 0.0001 -0.0025
20 -0.0006 -0.0001 -0.0000 -0.0004 0.0009 -0.0005 -0.0006 -0.0003
21 -0.0003 -0.0005 0.0003 -0.0014 0.0016 0.0002 -0.0001 -0.0009
22 -0.0004 -0.0005 0.0000 0.0005 0.0015 0.0011 -0.0007 -0.0019
23 -0.0005 0.0000 0.0001 -0.0000 -0.0001 0.0006 -0.0005 0.0003
24 0.0002 0.0003 0.0005 -0.0000 -0.0007 0.0001 -0.0003 0.0008
25 -0.0022 -0.0005 0.0004 -0.0020 -0.0009 -0.0010 0.0014 -0.0021
26 -0.0003 0.0005 0.0001 -0.0001 -0.0020 -0.0010 -0.0004 0.0016
27 0.0006 0.0003 0.0002 -0.0008 -0.0017 -0.0006 0.0003 0.0010
28 -0.0023 -0.0008 0.0003 0.0004 0.0097 0.0024 0.0017 -0.0056
29 -0.0002 0.0007 0.0008 -0.0020 -0.0000 0.0017 -0.0012 0.0021
30 0.0016 0.0008 0.0015 -0.0003 -0.0026 0.0023 -0.0003 0.0043
31 -0.0016 -0.0019 -0.0026 -0.0006 0.0123 0.0493 -0.0026 0.0046
32 -0.0003 -0.0001 -0.0014 0.0032 0.0064 0.0120 -0.0009 0.0003
33 0.0012 -0.0003 -0.0019 0.0112 0.0051 0.0035 -0.0028 0.0005
34 -0.0006 0.0003 0.0028 -0.0007 -0.0036 -0.0147 0.0012 -0.0026
35 0.0003 0.0008 -0.0000 -0.0015 -0.0005 0.0000 -0.0000 0.0023
36 0.0017 -0.0001 -0.0013 -0.0017 -0.0016 0.0074 0.0010 0.0028
37 -0.0060 0.0034 0.0146 -0.0142 -0.0058 -0.0261 0.0071 -0.0026
38 0.0004 0.0023 0.0008 -0.0014 -0.0163 -0.0063 0.0002 0.0025
39 0.0057 -0.0011 -0.0076 -0.0116 0.0019 0.0062 0.0041 0.0024
40 -0.0720 -0.0738 -0.0364 -0.0105 -0.0258 -0.0117 0.0007 0.0014
41 -0.0714 -0.2419 -0.0905 0.0015 0.0002 0.0017 0.0016 -0.0048
42 -0.0350 -0.0900 -0.0890 0.0015 -0.0049 -0.0052 0.0007 -0.0003
43 -0.0516 0.0306 -0.0269 -0.0024 0.0251 -0.0186 -0.0048 0.0003
44 0.0291 -0.2021 0.1275 -0.0009 -0.0060 0.0005 -0.0020 -0.0001
45 -0.0254 0.1274 -0.1539 0.0036 0.0033 -0.0057 0.0029 -0.0008
46 -0.0997 0.0201 0.1032 -0.0141 0.0069 0.0268 -0.0004 -0.0003
47 0.0191 -0.0525 -0.0347 -0.0006 -0.0053 -0.0026 0.0005 -0.0016
48 0.0969 -0.0346 -0.2332 -0.0034 0.0005 0.0012 -0.0015 0.0020
49 -0.0000 0.0001 0.0004 -0.0006 -0.0006 0.0005 -0.0006 -0.0001
50 0.0008 -0.0000 -0.0003 -0.0005 0.0002 -0.0012 -0.0006 -0.0007
51 0.0016 -0.0001 -0.0003 0.0010 -0.0002 -0.0006 -0.0007 0.0011
52 0.0013 0.0002 0.0001 0.0011 0.0014 -0.0001 0.0001 0.0014
53 0.0009 0.0003 -0.0001 0.0005 0.0007 -0.0003 -0.0003 0.0007
54 0.0011 0.0002 -0.0001 0.0008 0.0003 -0.0001 0.0001 0.0014
55 0.0017 0.0003 0.0000 0.0011 0.0008 -0.0004 -0.0001 0.0019
56 0.0002 0.0001 -0.0001 -0.0001 0.0002 -0.0002 -0.0003 0.0001
57 -0.0002 -0.0002 -0.0002 -0.0001 -0.0003 -0.0002 -0.0000 -0.0003
58 0.0011 0.0001 -0.0001 0.0010 0.0013 0.0008 -0.0004 0.0011
59 -0.0004 -0.0000 -0.0003 -0.0004 0.0004 0.0003 -0.0004 -0.0006
60 -0.0010 -0.0005 -0.0004 -0.0004 -0.0005 0.0007 0.0002 -0.0013
9 10 11 12 13 14 15 16
1 -0.0115 -0.0266 -0.0099 -0.0017 -0.0005 -0.0027 -0.0021 -0.0039
2 0.0140 -0.0389 -0.0032 -0.0021 -0.0016 -0.0030 -0.0030 -0.0030
3 0.0055 -0.0095 -0.0029 0.0050 0.0015 -0.0001 0.0022 -0.0009
4 -0.1127 -0.1022 -0.0100 0.0013 -0.0486 -0.0391 -0.0038 -0.0024
5 0.1761 0.0059 -0.0946 -0.0026 -0.0593 0.0042 0.0065 0.0123
6 -0.1523 0.0052 -0.0044 -0.0425 -0.0149 0.0039 -0.0009 -0.0014
7 0.1175 0.0309 -0.0083 0.0055 0.0010 0.0005 0.0013 0.0029
8 -0.2126 -0.0208 -0.0870 0.0234 0.0160 -0.0017 0.0000 -0.0083
9 0.1535 0.0058 0.0129 0.0145 -0.0002 0.0002 -0.0001 0.0017
10 0.0058 0.4046 0.0566 -0.0549 -0.2228 0.0071 0.0418 -0.0526
11 0.0129 0.0566 0.2569 0.0233 -0.0072 -0.0820 -0.0175 -0.0357
12 0.0145 -0.0549 0.0233 0.1155 0.0404 -0.0187 -0.0729 -0.0280
13 -0.0002 -0.2228 -0.0072 0.0404 0.5823 0.0837 -0.0207 -0.1569
14 0.0002 0.0071 -0.0820 -0.0187 0.0837 0.3159 0.2096 -0.0529
15 -0.0001 0.0418 -0.0175 -0.0729 -0.0207 0.2096 0.5240 -0.0528
16 0.0017 -0.0526 -0.0357 -0.0280 -0.1569 -0.0529 -0.0528 0.6669
17 0.0006 -0.0106 0.0033 -0.0020 -0.0740 -0.1328 -0.0939 0.0775
18 0.0008 -0.0003 0.0053 0.0099 -0.0916 -0.1032 -0.2048 -0.0649
19 0.0011 -0.0007 -0.0046 0.0003 -0.0330 -0.0282 -0.0391 -0.3403
20 0.0002 -0.0045 0.0017 -0.0032 -0.0186 0.0010 0.0056 -0.0427
21 0.0010 -0.0045 -0.0061 0.0001 -0.0176 0.0086 0.0254 0.0323
22 0.0002 -0.0068 -0.0009 -0.0002 -0.0008 -0.0005 -0.0011 -0.0250
23 -0.0001 -0.0007 0.0002 0.0009 -0.0016 -0.0107 -0.0121 0.0199
24 0.0004 0.0021 0.0018 0.0028 -0.0050 -0.0125 -0.0271 0.0496
25 0.0013 0.0014 -0.0021 0.0013 -0.0185 0.0207 0.0464 -0.0224
26 0.0004 0.0025 0.0044 -0.0047 0.0127 0.0098 0.0112 -0.0078
27 0.0003 0.0037 -0.0035 -0.0036 0.0328 0.0075 0.0033 -0.0080
28 0.0018 -0.0359 0.0067 0.0346 -0.1310 0.0100 0.0409 0.0396
29 0.0001 0.0051 0.0086 0.0027 0.0188 -0.1100 -0.0837 -0.0016
30 -0.0004 0.0165 0.0030 0.0017 0.0589 -0.0819 -0.2345 -0.0156
31 -0.0148 -0.0193 -0.0140 -0.0096 0.0464 0.0076 -0.0021 -0.0032
32 -0.0014 -0.0074 -0.0059 -0.0016 0.0077 -0.0058 -0.0130 -0.0016
33 -0.0012 -0.0047 -0.0021 0.0009 -0.0022 -0.0115 -0.0235 -0.0013
34 0.0060 0.0025 0.0020 0.0044 -0.0081 -0.0015 0.0013 0.0004
35 -0.0006 0.0031 0.0019 -0.0007 -0.0059 0.0014 -0.0024 0.0007
36 -0.0040 0.0030 -0.0013 -0.0047 -0.0080 -0.0032 -0.0017 0.0013
37 0.0080 0.0135 0.0046 0.0027 -0.0158 -0.0009 0.0036 0.0012
38 0.0137 0.0008 0.0019 -0.0117 -0.0009 0.0006 0.0016 -0.0009
39 -0.0184 0.0004 -0.0063 -0.0143 0.0056 0.0005 -0.0015 -0.0013
40 0.0003 -0.0022 0.0021 -0.0009 0.0023 -0.0003 -0.0013 0.0010
41 0.0003 0.0031 -0.0002 -0.0005 0.0017 0.0004 -0.0008 0.0010
42 -0.0008 0.0031 0.0023 -0.0006 0.0013 0.0003 -0.0003 0.0010
43 -0.0012 0.0007 -0.0017 -0.0009 0.0005 0.0002 -0.0003 0.0011
44 0.0011 -0.0017 -0.0050 0.0013 -0.0011 -0.0010 0.0003 -0.0007
45 0.0005 0.0019 0.0033 -0.0016 0.0009 0.0006 -0.0006 0.0011
46 -0.0005 -0.0000 0.0012 0.0004 0.0013 0.0005 -0.0004 0.0011
47 0.0008 -0.0014 -0.0031 -0.0010 -0.0003 -0.0006 -0.0003 -0.0002
48 -0.0026 -0.0008 -0.0026 -0.0005 -0.0008 -0.0008 -0.0002 -0.0007
49 0.0008 -0.0044 0.0032 0.0039 0.0061 -0.0054 -0.0137 -0.1038
50 -0.0003 0.0002 -0.0003 -0.0002 0.0093 -0.0067 -0.0118 0.0372
51 -0.0017 0.0021 0.0002 -0.0030 0.0109 -0.0061 -0.0174 0.0962
52 -0.0007 0.0029 0.0007 -0.0001 0.0012 0.0027 0.0050 -0.0087
53 -0.0005 0.0013 0.0014 -0.0007 0.0007 0.0029 -0.0006 -0.0020
54 -0.0007 0.0027 0.0003 0.0001 0.0026 -0.0009 0.0002 0.0024
55 -0.0007 0.0035 0.0011 0.0000 0.0012 0.0001 -0.0005 0.0026
56 -0.0001 0.0001 0.0003 -0.0003 -0.0001 -0.0007 -0.0018 -0.0010
57 -0.0001 -0.0011 -0.0009 -0.0004 -0.0009 -0.0021 -0.0033 -0.0028
58 -0.0006 0.0008 0.0002 0.0002 -0.0010 -0.0026 -0.0037 -0.0030
59 -0.0000 -0.0021 0.0002 -0.0005 -0.0015 0.0016 -0.0018 -0.0014
60 -0.0005 -0.0033 -0.0020 -0.0002 -0.0011 -0.0015 0.0006 -0.0015
17 18 19 20 21 22 23 24
1 -0.0015 -0.0003 -0.0019 -0.0006 -0.0003 -0.0004 -0.0005 0.0002
2 0.0001 0.0005 -0.0009 -0.0001 -0.0005 -0.0005 0.0000 0.0003
3 -0.0001 0.0007 -0.0002 -0.0000 0.0003 0.0000 0.0001 0.0005
4 -0.0013 0.0029 -0.0023 -0.0004 -0.0014 0.0005 -0.0000 -0.0000
5 0.0009 -0.0005 -0.0021 0.0009 0.0016 0.0015 -0.0001 -0.0007
6 -0.0001 0.0014 -0.0022 -0.0005 0.0002 0.0011 0.0006 0.0001
7 -0.0001 -0.0004 0.0001 -0.0006 -0.0001 -0.0007 -0.0005 -0.0003
8 -0.0009 -0.0009 -0.0025 -0.0003 -0.0009 -0.0019 0.0003 0.0008
9 0.0006 0.0008 0.0011 0.0002 0.0010 0.0002 -0.0001 0.0004
10 -0.0106 -0.0003 -0.0007 -0.0045 -0.0045 -0.0068 -0.0007 0.0021
11 0.0033 0.0053 -0.0046 0.0017 -0.0061 -0.0009 0.0002 0.0018
12 -0.0020 0.0099 0.0003 -0.0032 0.0001 -0.0002 0.0009 0.0028
13 -0.0740 -0.0916 -0.0330 -0.0186 -0.0176 -0.0008 -0.0016 -0.0050
14 -0.1328 -0.1032 -0.0282 0.0010 0.0086 -0.0005 -0.0107 -0.0125
15 -0.0939 -0.2048 -0.0391 0.0056 0.0254 -0.0011 -0.0121 -0.0271
16 0.0775 -0.0649 -0.3403 -0.0427 0.0323 -0.0250 0.0199 0.0496
17 0.2682 0.2180 -0.0294 -0.0754 -0.0216 0.0116 0.0139 0.0072
18 0.2180 0.5536 0.0528 -0.0176 -0.1084 0.0329 0.0031 0.0034
19 -0.0294 0.0528 0.6534 0.0879 -0.0348 -0.1529 0.0215 0.0697
20 -0.0754 -0.0176 0.0879 0.2801 0.2214 0.0349 -0.1066 -0.0949
21 -0.0216 -0.1084 -0.0348 0.2214 0.5498 0.0965 -0.0920 -0.2525
22 0.0116 0.0329 -0.1529 0.0349 0.0965 0.6785 0.0814 -0.0489
23 0.0139 0.0031 0.0215 -0.1066 -0.0920 0.0814 0.2662 0.2161
24 0.0072 0.0034 0.0697 -0.0949 -0.2525 -0.0489 0.2161 0.5330
25 -0.0072 -0.0066 0.0416 -0.0047 -0.0213 -0.1892 -0.0653 -0.0700
26 -0.0065 -0.0031 0.0036 -0.0091 -0.0303 -0.0803 -0.1289 -0.0956
27 -0.0039 -0.0066 -0.0053 -0.0256 -0.0395 -0.0970 -0.1018 -0.2086
28 0.0033 -0.0040 -0.0184 0.0050 0.0141 -0.0323 -0.0268 -0.0335
29 -0.0044 -0.0205 0.0035 -0.0039 -0.0004 -0.0187 0.0052 0.0032
30 -0.0216 -0.0293 0.0125 -0.0008 -0.0102 -0.0202 0.0064 0.0262
31 0.0003 0.0030 -0.0000 -0.0004 -0.0006 -0.0053 -0.0010 0.0015
32 0.0022 -0.0025 -0.0000 -0.0010 -0.0009 -0.0002 0.0040 -0.0017
33 -0.0029 -0.0014 0.0002 -0.0012 -0.0025 0.0050 -0.0007 0.0008
34 -0.0005 -0.0007 -0.0005 -0.0006 -0.0007 0.0018 0.0000 -0.0008
35 -0.0006 -0.0018 -0.0005 -0.0004 -0.0013 -0.0010 -0.0001 -0.0011
36 -0.0020 -0.0034 -0.0009 -0.0014 -0.0019 -0.0034 -0.0018 -0.0013
37 -0.0013 -0.0029 -0.0019 -0.0009 -0.0011 -0.0028 -0.0009 -0.0011
38 -0.0005 -0.0012 -0.0012 -0.0004 -0.0004 -0.0021 -0.0000 0.0004
39 -0.0008 -0.0009 -0.0011 -0.0007 -0.0005 -0.0025 -0.0003 0.0009
40 0.0007 0.0008 0.0009 0.0003 0.0002 0.0008 0.0001 -0.0000
41 0.0006 0.0003 0.0007 0.0003 0.0000 0.0006 0.0001 -0.0002
42 0.0002 0.0000 0.0004 0.0000 -0.0001 0.0003 -0.0001 -0.0003
43 0.0008 0.0005 0.0007 0.0005 0.0002 0.0008 0.0003 -0.0000
44 -0.0005 -0.0003 -0.0004 -0.0002 -0.0002 -0.0004 -0.0001 -0.0000
45 0.0007 0.0000 0.0005 0.0002 -0.0001 0.0004 -0.0000 -0.0004
46 0.0009 0.0010 0.0009 0.0004 0.0004 0.0009 0.0002 0.0001
47 -0.0001 -0.0002 -0.0000 -0.0000 -0.0002 -0.0001 -0.0000 -0.0002
48 -0.0008 -0.0008 -0.0005 -0.0005 -0.0005 -0.0006 -0.0004 -0.0002
49 0.0378 0.0967 -0.0042 0.0101 0.0174 -0.0019 -0.0034 -0.0046
50 -0.0718 -0.0902 0.0000 -0.0016 0.0048 -0.0016 0.0020 -0.0010
51 -0.0897 -0.2304 0.0019 0.0003 -0.0043 -0.0007 -0.0006 0.0021
52 -0.0104 -0.0180 -0.1386 -0.0751 -0.0954 0.0039 0.0065 0.0077
53 -0.0047 -0.0009 -0.0755 -0.1005 -0.0957 -0.0063 -0.0085 -0.0057
54 0.0040 0.0021 -0.0957 -0.0953 -0.1665 -0.0155 -0.0093 -0.0152
55 0.0006 0.0010 -0.0129 -0.0007 0.0019 -0.3068 -0.0307 0.0464
56 0.0009 -0.0030 0.0115 -0.0021 0.0006 -0.0309 -0.0391 -0.0058
57 -0.0031 -0.0027 0.0175 0.0062 -0.0023 0.0462 -0.0059 -0.0577
58 -0.0014 -0.0015 -0.0037 -0.0017 -0.0009 0.0042 -0.0043 -0.0125
59 -0.0002 -0.0003 -0.0027 0.0022 -0.0010 0.0055 -0.0079 -0.0094
60 -0.0003 0.0003 -0.0023 -0.0009 0.0019 0.0061 -0.0037 -0.0137
25 26 27 28 29 30 31 32
1 -0.0022 -0.0003 0.0006 -0.0023 -0.0002 0.0016 -0.0016 -0.0003
2 -0.0005 0.0005 0.0003 -0.0008 0.0007 0.0008 -0.0019 -0.0001
3 0.0004 0.0001 0.0002 0.0003 0.0008 0.0015 -0.0026 -0.0014
4 -0.0020 -0.0001 -0.0008 0.0004 -0.0020 -0.0003 -0.0006 0.0032
5 -0.0009 -0.0020 -0.0017 0.0097 -0.0000 -0.0026 0.0123 0.0064
6 -0.0010 -0.0010 -0.0006 0.0024 0.0017 0.0023 0.0493 0.0120
7 0.0014 -0.0004 0.0003 0.0017 -0.0012 -0.0003 -0.0026 -0.0009
8 -0.0021 0.0016 0.0010 -0.0056 0.0021 0.0043 0.0046 0.0003
9 0.0013 0.0004 0.0003 0.0018 0.0001 -0.0004 -0.0148 -0.0014
10 0.0014 0.0025 0.0037 -0.0359 0.0051 0.0165 -0.0193 -0.0074
11 -0.0021 0.0044 -0.0035 0.0067 0.0086 0.0030 -0.0140 -0.0059
12 0.0013 -0.0047 -0.0036 0.0346 0.0027 0.0017 -0.0096 -0.0016
13 -0.0185 0.0127 0.0328 -0.1310 0.0188 0.0589 0.0464 0.0077
14 0.0207 0.0098 0.0075 0.0100 -0.1100 -0.0819 0.0076 -0.0058
15 0.0464 0.0112 0.0033 0.0409 -0.0837 -0.2345 -0.0021 -0.0130
16 -0.0224 -0.0078 -0.0080 0.0396 -0.0016 -0.0156 -0.0032 -0.0016
17 -0.0072 -0.0065 -0.0039 0.0033 -0.0044 -0.0216 0.0003 0.0022
18 -0.0066 -0.0031 -0.0066 -0.0040 -0.0205 -0.0293 0.0030 -0.0025
19 0.0416 0.0036 -0.0053 -0.0184 0.0035 0.0125 -0.0000 -0.0000
20 -0.0047 -0.0091 -0.0256 0.0050 -0.0039 -0.0008 -0.0004 -0.0010
21 -0.0213 -0.0303 -0.0395 0.0141 -0.0004 -0.0102 -0.0006 -0.0009
22 -0.1892 -0.0803 -0.0970 -0.0323 -0.0187 -0.0202 -0.0053 -0.0002
23 -0.0653 -0.1289 -0.1018 -0.0268 0.0052 0.0064 -0.0010 0.0040
24 -0.0700 -0.0956 -0.2086 -0.0335 0.0032 0.0262 0.0015 -0.0017
25 0.6273 0.0807 -0.0355 -0.3130 -0.0360 0.0273 -0.0213 -0.0126
26 0.0807 0.2814 0.2207 -0.0268 -0.0785 -0.0177 -0.0161 -0.0011
27 -0.0355 0.2207 0.5813 0.0457 -0.0121 -0.1069 -0.0224 0.0012
28 -0.3130 -0.0268 0.0457 0.6215 0.0446 -0.0912 -0.0920 -0.0107
29 -0.0360 -0.0785 -0.0121 0.0446 0.2394 0.1587 -0.0099 -0.0748
30 0.0273 -0.0177 -0.1069 -0.0912 0.1587 0.4909 -0.0096 -0.0150
31 -0.0213 -0.0161 -0.0224 -0.0920 -0.0099 -0.0096 0.6620 0.0382
32 -0.0126 -0.0011 0.0012 -0.0107 -0.0748 -0.0150 0.0382 0.2664
33 -0.0180 0.0027 0.0119 -0.0149 -0.0177 -0.0897 -0.1943 0.0959
34 -0.0064 -0.0018 -0.0031 0.0113 -0.0019 -0.0067 -0.1754 0.0405
35 -0.0009 -0.0003 -0.0031 0.0049 -0.0001 -0.0287 0.0366 -0.1033
36 0.0006 -0.0025 -0.0054 0.0107 -0.0231 -0.0557 0.1560 -0.0849
37 -0.0024 -0.0052 -0.0073 -0.0417 -0.0158 -0.0065 -0.3980 -0.0674
38 -0.0015 0.0006 -0.0045 -0.0246 0.0030 -0.0016 -0.0651 -0.0896
39 -0.0003 -0.0032 -0.0029 -0.0249 -0.0062 0.0069 0.0461 0.0022
40 0.0009 -0.0000 -0.0002 0.0008 -0.0003 -0.0007 -0.0012 -0.0003
41 0.0005 0.0000 -0.0005 0.0004 -0.0001 -0.0011 -0.0005 -0.0004
42 0.0001 -0.0003 -0.0006 0.0002 -0.0007 -0.0015 -0.0001 -0.0005
43 0.0007 0.0002 -0.0002 0.0004 0.0002 -0.0006 -0.0012 0.0002
44 -0.0005 -0.0001 0.0000 -0.0006 -0.0002 0.0003 0.0008 0.0000
45 0.0002 -0.0002 -0.0008 0.0003 -0.0003 -0.0020 -0.0002 0.0004
46 0.0011 0.0001 -0.0003 0.0013 0.0001 -0.0006 0.0015 0.0006
47 -0.0002 -0.0000 -0.0002 -0.0004 -0.0002 -0.0003 -0.0002 0.0001
48 -0.0008 -0.0003 -0.0001 -0.0010 -0.0006 -0.0004 -0.0015 -0.0007
49 -0.0029 -0.0020 -0.0025 -0.0040 -0.0017 -0.0010 0.0002 -0.0003
50 -0.0012 -0.0003 -0.0003 -0.0021 0.0015 -0.0009 0.0013 0.0012
51 -0.0008 -0.0001 0.0002 -0.0011 -0.0009 0.0015 0.0022 0.0007
52 -0.0024 0.0008 0.0031 -0.0014 0.0013 0.0030 0.0002 0.0005
53 0.0017 0.0026 -0.0014 0.0012 0.0005 -0.0001 0.0007 0.0006
54 0.0047 -0.0006 0.0001 0.0028 0.0002 -0.0003 0.0012 0.0004
55 -0.0176 -0.0012 0.0028 0.0035 -0.0003 -0.0006 0.0014 0.0013
56 -0.0130 -0.0043 0.0049 0.0004 0.0015 -0.0032 0.0001 0.0011
57 -0.0153 0.0013 0.0016 0.0006 -0.0026 -0.0030 0.0001 0.0000
58 -0.0909 0.0343 0.0873 -0.0071 0.0111 0.0223 -0.0024 0.0022
59 0.0351 -0.0763 -0.0899 0.0000 0.0000 0.0036 -0.0010 -0.0018
60 0.0879 -0.0898 -0.2404 0.0039 -0.0009 -0.0057 -0.0016 -0.0006
33 34 35 36 37 38 39 40
1 0.0012 -0.0006 0.0003 0.0017 -0.0060 0.0004 0.0057 -0.0720
2 -0.0003 0.0003 0.0008 -0.0001 0.0034 0.0023 -0.0011 -0.0738
3 -0.0019 0.0028 -0.0000 -0.0013 0.0146 0.0008 -0.0076 -0.0364
4 0.0112 -0.0007 -0.0015 -0.0017 -0.0142 -0.0014 -0.0116 -0.0105
5 0.0051 -0.0036 -0.0005 -0.0016 -0.0058 -0.0163 0.0019 -0.0258
6 0.0035 -0.0147 0.0000 0.0074 -0.0261 -0.0063 0.0062 -0.0117
7 -0.0028 0.0012 -0.0000 0.0010 0.0071 0.0002 0.0041 0.0007
8 0.0005 -0.0026 0.0023 0.0028 -0.0026 0.0025 0.0024 0.0014
9 -0.0012 0.0060 -0.0006 -0.0040 0.0080 0.0137 -0.0184 0.0003
10 -0.0047 0.0025 0.0031 0.0030 0.0135 0.0008 0.0004 -0.0022
11 -0.0021 0.0020 0.0019 -0.0013 0.0046 0.0019 -0.0063 0.0021
12 0.0009 0.0044 -0.0007 -0.0047 0.0027 -0.0117 -0.0143 -0.0009
13 -0.0022 -0.0081 -0.0059 -0.0080 -0.0158 -0.0009 0.0056 0.0023
14 -0.0115 -0.0015 0.0014 -0.0032 -0.0009 0.0006 0.0005 -0.0003
15 -0.0235 0.0013 -0.0024 -0.0017 0.0036 0.0016 -0.0015 -0.0013
16 -0.0013 0.0004 0.0007 0.0013 0.0012 -0.0009 -0.0013 0.0010
17 -0.0029 -0.0005 -0.0006 -0.0020 -0.0013 -0.0005 -0.0008 0.0007
18 -0.0014 -0.0007 -0.0018 -0.0034 -0.0029 -0.0012 -0.0009 0.0008
19 0.0002 -0.0005 -0.0005 -0.0009 -0.0019 -0.0012 -0.0011 0.0009
20 -0.0012 -0.0006 -0.0004 -0.0014 -0.0009 -0.0004 -0.0007 0.0003
21 -0.0025 -0.0007 -0.0013 -0.0019 -0.0011 -0.0004 -0.0005 0.0002
22 0.0050 0.0018 -0.0010 -0.0034 -0.0028 -0.0021 -0.0025 0.0008
23 -0.0007 0.0000 -0.0001 -0.0018 -0.0009 -0.0000 -0.0003 0.0001
24 0.0008 -0.0008 -0.0011 -0.0013 -0.0011 0.0004 0.0009 -0.0000
25 -0.0180 -0.0064 -0.0009 0.0006 -0.0024 -0.0015 -0.0003 0.0009
26 0.0027 -0.0018 -0.0003 -0.0025 -0.0052 0.0006 -0.0032 -0.0000
27 0.0119 -0.0031 -0.0031 -0.0054 -0.0073 -0.0045 -0.0029 -0.0002
28 -0.0149 0.0113 0.0049 0.0107 -0.0417 -0.0246 -0.0249 0.0008
29 -0.0177 -0.0019 -0.0001 -0.0231 -0.0158 0.0030 -0.0062 -0.0003
30 -0.0897 -0.0067 -0.0287 -0.0557 -0.0065 -0.0016 0.0069 -0.0007
31 -0.1943 -0.1754 0.0366 0.1560 -0.3980 -0.0651 0.0461 -0.0012
32 0.0959 0.0405 -0.1033 -0.0849 -0.0674 -0.0896 0.0022 -0.0003
33 0.5915 0.1654 -0.0838 -0.4036 0.0422 0.0017 -0.1030 -0.0001
34 0.1654 0.2349 -0.0410 -0.2179 -0.0551 0.0089 0.0748 0.0010
35 -0.0838 -0.0410 0.0752 0.1043 0.0013 0.0261 0.0043 -0.0005
36 -0.4036 -0.2179 0.1043 0.4689 0.0558 0.0001 -0.0162 -0.0015
37 0.0422 -0.0551 0.0013 0.0558 0.5097 0.0810 -0.0960 0.0005
38 0.0017 0.0089 0.0261 0.0001 0.0810 0.0704 0.0101 0.0005
39 -0.1030 0.0748 0.0043 -0.0162 -0.0960 0.0101 0.1528 -0.0001
40 -0.0001 0.0010 -0.0005 -0.0015 0.0005 0.0005 -0.0001 0.0825
41 -0.0006 0.0001 -0.0001 -0.0011 -0.0011 -0.0014 -0.0006 0.0825
42 -0.0012 -0.0005 -0.0004 -0.0002 -0.0027 -0.0019 -0.0022 0.0413
43 0.0004 0.0009 -0.0001 -0.0016 0.0007 -0.0002 0.0005 -0.0030
44 0.0003 -0.0006 0.0002 0.0008 0.0001 -0.0015 0.0009 0.0055
45 -0.0015 -0.0006 -0.0001 -0.0004 -0.0033 0.0025 -0.0033 0.0024
46 -0.0001 0.0005 -0.0004 -0.0013 -0.0008 0.0000 -0.0017 0.0004
47 0.0000 -0.0004 0.0002 0.0002 -0.0008 -0.0006 0.0007 0.0130
48 -0.0003 -0.0006 0.0000 0.0008 -0.0019 -0.0000 0.0005 0.0052
49 -0.0001 -0.0011 -0.0007 -0.0008 -0.0020 -0.0007 0.0003 0.0001
50 0.0004 -0.0002 0.0004 0.0004 0.0002 0.0003 -0.0004 0.0002
51 0.0016 0.0003 0.0002 0.0013 0.0016 -0.0001 -0.0005 0.0004
52 0.0012 -0.0001 0.0005 0.0017 0.0009 0.0004 0.0008 0.0003
53 0.0005 0.0001 0.0007 0.0010 0.0009 0.0006 0.0001 0.0002
54 0.0007 0.0004 0.0004 0.0014 0.0016 0.0004 0.0003 0.0002
55 0.0026 -0.0005 0.0006 0.0023 0.0016 0.0006 0.0004 0.0004
56 0.0006 -0.0001 0.0004 -0.0001 0.0002 0.0003 -0.0004 0.0000
57 0.0008 0.0005 -0.0005 -0.0010 0.0002 -0.0004 -0.0007 -0.0000
58 0.0053 -0.0010 -0.0007 -0.0020 0.0023 0.0002 -0.0010 0.0002
59 0.0007 0.0015 -0.0022 -0.0034 0.0003 0.0007 -0.0020 -0.0001
60 -0.0020 0.0038 -0.0018 -0.0070 0.0019 -0.0013 -0.0028 -0.0002
41 42 43 44 45 46 47 48
1 -0.0714 -0.0350 -0.0516 0.0291 -0.0254 -0.0997 0.0191 0.0969
2 -0.2419 -0.0900 0.0306 -0.2021 0.1274 0.0201 -0.0525 -0.0346
3 -0.0905 -0.0890 -0.0269 0.1275 -0.1539 0.1032 -0.0347 -0.2332
4 0.0015 0.0015 -0.0024 -0.0009 0.0036 -0.0141 -0.0006 -0.0034
5 0.0002 -0.0049 0.0251 -0.0060 0.0033 0.0069 -0.0053 0.0005
6 0.0017 -0.0052 -0.0186 0.0005 -0.0057 0.0268 -0.0026 0.0012
7 0.0016 0.0007 -0.0048 -0.0020 0.0029 -0.0004 0.0005 -0.0015
8 -0.0048 -0.0003 0.0003 -0.0001 -0.0008 -0.0003 -0.0016 0.0020
9 0.0003 -0.0008 -0.0012 0.0011 0.0005 -0.0005 0.0008 -0.0026
10 0.0031 0.0031 0.0007 -0.0017 0.0019 -0.0000 -0.0014 -0.0008
11 -0.0002 0.0023 -0.0017 -0.0050 0.0033 0.0012 -0.0031 -0.0026
12 -0.0005 -0.0006 -0.0009 0.0013 -0.0016 0.0004 -0.0010 -0.0005
13 0.0017 0.0013 0.0005 -0.0011 0.0009 0.0013 -0.0003 -0.0008
14 0.0004 0.0003 0.0002 -0.0010 0.0006 0.0005 -0.0006 -0.0008
15 -0.0008 -0.0003 -0.0003 0.0003 -0.0006 -0.0004 -0.0003 -0.0002
16 0.0010 0.0010 0.0011 -0.0007 0.0011 0.0011 -0.0002 -0.0007
17 0.0006 0.0002 0.0008 -0.0005 0.0007 0.0009 -0.0001 -0.0008
18 0.0003 0.0000 0.0005 -0.0003 0.0000 0.0010 -0.0002 -0.0008
19 0.0007 0.0004 0.0007 -0.0004 0.0005 0.0009 -0.0000 -0.0005
20 0.0003 0.0000 0.0005 -0.0002 0.0002 0.0004 -0.0000 -0.0005
21 0.0000 -0.0001 0.0002 -0.0002 -0.0001 0.0004 -0.0002 -0.0005
22 0.0006 0.0003 0.0008 -0.0004 0.0004 0.0009 -0.0001 -0.0006
23 0.0001 -0.0001 0.0003 -0.0001 -0.0000 0.0002 -0.0000 -0.0004
24 -0.0002 -0.0003 -0.0000 -0.0000 -0.0004 0.0001 -0.0002 -0.0002
25 0.0005 0.0001 0.0007 -0.0005 0.0002 0.0011 -0.0002 -0.0008
26 0.0000 -0.0003 0.0002 -0.0001 -0.0002 0.0001 -0.0000 -0.0003
27 -0.0005 -0.0006 -0.0002 0.0000 -0.0008 -0.0003 -0.0002 -0.0001
28 0.0004 0.0002 0.0004 -0.0006 0.0003 0.0013 -0.0004 -0.0010
29 -0.0001 -0.0007 0.0002 -0.0002 -0.0003 0.0001 -0.0002 -0.0006
30 -0.0011 -0.0015 -0.0006 0.0003 -0.0020 -0.0006 -0.0003 -0.0004
31 -0.0005 -0.0001 -0.0012 0.0008 -0.0002 0.0015 -0.0002 -0.0015
32 -0.0004 -0.0005 0.0002 0.0000 0.0004 0.0006 0.0001 -0.0007
33 -0.0006 -0.0012 0.0004 0.0003 -0.0015 -0.0001 0.0000 -0.0003
34 0.0001 -0.0005 0.0009 -0.0006 -0.0006 0.0005 -0.0004 -0.0006
35 -0.0001 -0.0004 -0.0001 0.0002 -0.0001 -0.0004 0.0002 0.0000
36 -0.0011 -0.0002 -0.0016 0.0008 -0.0004 -0.0013 0.0002 0.0008
37 -0.0011 -0.0027 0.0007 0.0001 -0.0033 -0.0008 -0.0008 -0.0019
38 -0.0014 -0.0019 -0.0002 -0.0015 0.0025 0.0000 -0.0006 -0.0000
39 -0.0006 -0.0022 0.0005 0.0009 -0.0033 -0.0017 0.0007 0.0005
40 0.0825 0.0413 -0.0030 0.0055 0.0024 0.0004 0.0130 0.0052
41 0.2536 0.0998 -0.0064 -0.0148 -0.0124 -0.0023 -0.0036 0.0025
42 0.0998 0.0924 0.0071 0.0162 0.0043 -0.0104 -0.0172 -0.0105
43 -0.0064 0.0071 0.0585 -0.0360 0.0320 -0.0020 -0.0111 0.0075
44 -0.0148 0.0162 -0.0360 0.2120 -0.1404 -0.0002 0.0015 -0.0072
45 -0.0124 0.0043 0.0320 -0.1404 0.1607 -0.0070 0.0163 -0.0140
46 -0.0023 -0.0104 -0.0020 -0.0002 -0.0070 0.1110 -0.0229 -0.1138
47 -0.0036 -0.0172 -0.0111 0.0015 0.0163 -0.0229 0.0531 0.0395
48 0.0025 -0.0105 0.0075 -0.0072 -0.0140 -0.1138 0.0395 0.2469
49 0.0002 0.0002 -0.0000 0.0000 0.0002 -0.0000 0.0001 0.0002
50 0.0001 0.0000 0.0002 -0.0002 0.0001 0.0002 -0.0001 -0.0003
51 0.0002 0.0000 0.0003 -0.0002 -0.0000 0.0004 -0.0002 -0.0006
52 0.0002 0.0001 0.0003 -0.0001 0.0001 0.0003 0.0000 -0.0001
53 0.0001 0.0000 0.0002 -0.0001 0.0001 0.0002 0.0000 -0.0002
54 0.0001 0.0000 0.0002 -0.0000 0.0000 0.0003 -0.0000 -0.0002
55 0.0003 0.0001 0.0004 -0.0001 0.0001 0.0004 0.0000 -0.0002
56 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0001 0.0000 -0.0001
57 -0.0001 -0.0001 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000
58 0.0002 0.0000 0.0003 -0.0001 0.0001 0.0003 -0.0000 -0.0003
59 -0.0001 -0.0001 -0.0000 0.0000 -0.0001 -0.0001 -0.0000 -0.0000
60 -0.0002 -0.0001 -0.0002 0.0000 -0.0002 -0.0002 -0.0001 0.0000
49 50 51 52 53 54 55 56
1 -0.0000 0.0008 0.0016 0.0013 0.0009 0.0011 0.0017 0.0002
2 0.0001 -0.0000 -0.0001 0.0002 0.0003 0.0002 0.0003 0.0001
3 0.0004 -0.0003 -0.0003 0.0001 -0.0001 -0.0001 0.0000 -0.0001
4 -0.0006 -0.0005 0.0010 0.0011 0.0005 0.0008 0.0011 -0.0001
5 -0.0006 0.0002 -0.0002 0.0014 0.0007 0.0003 0.0008 0.0002
6 0.0005 -0.0012 -0.0006 -0.0001 -0.0003 -0.0001 -0.0004 -0.0002
7 -0.0006 -0.0006 -0.0007 0.0001 -0.0003 0.0001 -0.0001 -0.0003
8 -0.0001 -0.0007 0.0011 0.0014 0.0007 0.0014 0.0019 0.0001
9 0.0008 -0.0003 -0.0017 -0.0007 -0.0005 -0.0007 -0.0007 -0.0001
10 -0.0044 0.0002 0.0021 0.0029 0.0013 0.0027 0.0035 0.0001
11 0.0032 -0.0003 0.0002 0.0007 0.0014 0.0003 0.0011 0.0003
12 0.0039 -0.0002 -0.0030 -0.0001 -0.0007 0.0001 0.0000 -0.0003
13 0.0061 0.0093 0.0109 0.0012 0.0007 0.0026 0.0012 -0.0001
14 -0.0054 -0.0067 -0.0061 0.0027 0.0029 -0.0009 0.0001 -0.0007
15 -0.0137 -0.0118 -0.0174 0.0050 -0.0006 0.0002 -0.0005 -0.0018
16 -0.1038 0.0372 0.0962 -0.0087 -0.0020 0.0024 0.0026 -0.0010
17 0.0378 -0.0718 -0.0897 -0.0104 -0.0047 0.0040 0.0006 0.0009
18 0.0967 -0.0902 -0.2304 -0.0180 -0.0009 0.0021 0.0010 -0.0030
19 -0.0042 0.0000 0.0019 -0.1386 -0.0755 -0.0957 -0.0129 0.0115
20 0.0101 -0.0016 0.0003 -0.0751 -0.1005 -0.0953 -0.0007 -0.0021
21 0.0174 0.0048 -0.0043 -0.0954 -0.0957 -0.1665 0.0019 0.0006
22 -0.0019 -0.0016 -0.0007 0.0039 -0.0063 -0.0155 -0.3068 -0.0309
23 -0.0034 0.0020 -0.0006 0.0065 -0.0085 -0.0093 -0.0307 -0.0391
24 -0.0046 -0.0010 0.0021 0.0077 -0.0057 -0.0152 0.0464 -0.0058
25 -0.0029 -0.0012 -0.0008 -0.0024 0.0017 0.0047 -0.0176 -0.0130
26 -0.0020 -0.0003 -0.0001 0.0008 0.0026 -0.0006 -0.0012 -0.0043
27 -0.0025 -0.0003 0.0002 0.0031 -0.0014 0.0001 0.0028 0.0049
28 -0.0040 -0.0021 -0.0011 -0.0014 0.0012 0.0028 0.0035 0.0004
29 -0.0017 0.0015 -0.0009 0.0013 0.0005 0.0002 -0.0003 0.0015
30 -0.0010 -0.0009 0.0015 0.0030 -0.0001 -0.0003 -0.0006 -0.0032
31 0.0002 0.0013 0.0022 0.0002 0.0007 0.0012 0.0014 0.0001
32 -0.0003 0.0012 0.0007 0.0005 0.0006 0.0004 0.0013 0.0011
33 -0.0001 0.0004 0.0016 0.0012 0.0005 0.0007 0.0026 0.0006
34 -0.0011 -0.0002 0.0003 -0.0001 0.0001 0.0004 -0.0005 -0.0001
35 -0.0007 0.0004 0.0002 0.0005 0.0007 0.0004 0.0006 0.0004
36 -0.0008 0.0004 0.0013 0.0017 0.0010 0.0014 0.0023 -0.0001
37 -0.0020 0.0002 0.0016 0.0009 0.0009 0.0016 0.0016 0.0002
38 -0.0007 0.0003 -0.0001 0.0004 0.0006 0.0004 0.0006 0.0003
39 0.0003 -0.0004 -0.0005 0.0008 0.0001 0.0003 0.0004 -0.0004
40 0.0001 0.0002 0.0004 0.0003 0.0002 0.0002 0.0004 0.0000
41 0.0002 0.0001 0.0002 0.0002 0.0001 0.0001 0.0003 0.0000
42 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 -0.0000
43 -0.0000 0.0002 0.0003 0.0003 0.0002 0.0002 0.0004 0.0001
44 0.0000 -0.0002 -0.0002 -0.0001 -0.0001 -0.0000 -0.0001 -0.0000
45 0.0002 0.0001 -0.0000 0.0001 0.0001 0.0000 0.0001 -0.0000
46 -0.0000 0.0002 0.0004 0.0003 0.0002 0.0003 0.0004 0.0001
47 0.0001 -0.0001 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000
48 0.0002 -0.0003 -0.0006 -0.0001 -0.0002 -0.0002 -0.0002 -0.0001
49 0.1084 -0.0422 -0.1049 0.0021 0.0006 -0.0004 0.0008 0.0001
50 -0.0422 0.0731 0.0957 0.0002 -0.0028 -0.0003 -0.0007 0.0004
51 -0.1049 0.0957 0.2412 -0.0016 -0.0004 -0.0032 -0.0014 -0.0003
52 0.0021 0.0002 -0.0016 0.1458 0.0819 0.1053 -0.0027 -0.0008
53 0.0006 -0.0028 -0.0004 0.0819 0.1031 0.1019 -0.0010 -0.0021
54 -0.0004 -0.0003 -0.0032 0.1053 0.1019 0.1741 -0.0018 0.0011
55 0.0008 -0.0007 -0.0014 -0.0027 -0.0010 -0.0018 0.3219 0.0328
56 0.0001 0.0004 -0.0003 -0.0008 -0.0021 0.0011 0.0328 0.0399
57 -0.0002 0.0000 0.0005 -0.0013 0.0016 0.0006 -0.0501 0.0046
58 -0.0001 -0.0004 -0.0006 -0.0003 -0.0004 -0.0005 -0.0017 0.0013
59 -0.0004 0.0002 0.0003 0.0003 0.0007 0.0002 0.0013 -0.0019
60 -0.0006 0.0003 0.0009 0.0008 0.0006 0.0012 0.0023 0.0013
57 58 59 60
1 -0.0002 0.0011 -0.0004 -0.0010
2 -0.0002 0.0001 -0.0000 -0.0005
3 -0.0002 -0.0001 -0.0003 -0.0004
4 -0.0001 0.0010 -0.0004 -0.0004
5 -0.0003 0.0013 0.0004 -0.0005
6 -0.0002 0.0008 0.0003 0.0007
7 -0.0000 -0.0004 -0.0004 0.0002
8 -0.0003 0.0011 -0.0006 -0.0013
9 -0.0001 -0.0006 -0.0000 -0.0005
10 -0.0011 0.0008 -0.0021 -0.0033
11 -0.0009 0.0002 0.0002 -0.0020
12 -0.0004 0.0002 -0.0005 -0.0002
13 -0.0009 -0.0010 -0.0015 -0.0011
14 -0.0021 -0.0026 0.0016 -0.0015
15 -0.0033 -0.0037 -0.0018 0.0006
16 -0.0028 -0.0030 -0.0014 -0.0015
17 -0.0031 -0.0014 -0.0002 -0.0003
18 -0.0027 -0.0015 -0.0003 0.0003
19 0.0175 -0.0037 -0.0027 -0.0023
20 0.0062 -0.0017 0.0022 -0.0009
21 -0.0023 -0.0009 -0.0010 0.0019
22 0.0462 0.0042 0.0055 0.0061
23 -0.0059 -0.0043 -0.0079 -0.0037
24 -0.0577 -0.0125 -0.0094 -0.0137
25 -0.0153 -0.0909 0.0351 0.0879
26 0.0013 0.0343 -0.0763 -0.0898
27 0.0016 0.0873 -0.0899 -0.2404
28 0.0006 -0.0071 0.0000 0.0039
29 -0.0026 0.0111 0.0000 -0.0009
30 -0.0030 0.0223 0.0036 -0.0057
31 0.0001 -0.0024 -0.0010 -0.0016
32 0.0000 0.0022 -0.0018 -0.0006
33 0.0008 0.0053 0.0007 -0.0020
34 0.0005 -0.0010 0.0015 0.0038
35 -0.0005 -0.0007 -0.0022 -0.0018
36 -0.0010 -0.0020 -0.0034 -0.0070
37 0.0002 0.0023 0.0003 0.0019
38 -0.0004 0.0002 0.0007 -0.0013
39 -0.0007 -0.0010 -0.0020 -0.0028
40 -0.0000 0.0002 -0.0001 -0.0002
41 -0.0001 0.0002 -0.0001 -0.0002
42 -0.0001 0.0000 -0.0001 -0.0001
43 -0.0000 0.0003 -0.0000 -0.0002
44 -0.0000 -0.0001 0.0000 0.0000
45 -0.0001 0.0001 -0.0001 -0.0002
46 -0.0000 0.0003 -0.0001 -0.0002
47 -0.0000 -0.0000 -0.0000 -0.0001
48 -0.0000 -0.0003 -0.0000 0.0000
49 -0.0002 -0.0001 -0.0004 -0.0006
50 0.0000 -0.0004 0.0002 0.0003
51 0.0005 -0.0006 0.0003 0.0009
52 -0.0013 -0.0003 0.0003 0.0008
53 0.0016 -0.0004 0.0007 0.0006
54 0.0006 -0.0005 0.0002 0.0012
55 -0.0501 -0.0017 0.0013 0.0023
56 0.0046 0.0013 -0.0019 0.0013
57 0.0609 0.0018 0.0012 -0.0012
58 0.0018 0.0991 -0.0389 -0.0989
59 0.0012 -0.0389 0.0772 0.0942
60 -0.0012 -0.0989 0.0942 0.2510
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.2196 [ -1.0547]
d_dipole_x/ = -0.0291 [ -0.1397]
d_dipole_x/ = -0.0197 [ -0.0944]
d_dipole_x/ = 1.5638 [ 7.5112]
d_dipole_x/ = 0.7363 [ 3.5367]
d_dipole_x/ = -0.0913 [ -0.4387]
d_dipole_x/ = -0.5881 [ -2.8245]
d_dipole_x/ = -0.2353 [ -1.1304]
d_dipole_x/ = 0.0735 [ 0.3529]
d_dipole_x/ = -1.6328 [ -7.8427]
d_dipole_x/ = -0.5313 [ -2.5520]
d_dipole_x/ = 0.0205 [ 0.0986]
d_dipole_x/ = 1.2119 [ 5.8211]
d_dipole_x/ = 0.0431 [ 0.2070]
d_dipole_x/ = -0.1740 [ -0.8357]
d_dipole_x/ = -0.2172 [ -1.0433]
d_dipole_x/ = -0.1361 [ -0.6537]
d_dipole_x/ = -0.1234 [ -0.5929]
d_dipole_x/ = 0.0703 [ 0.3375]
d_dipole_x/ = 0.0068 [ 0.0326]
d_dipole_x/ = -0.0272 [ -0.1304]
d_dipole_x/ = 0.0789 [ 0.3791]
d_dipole_x/ = 0.0095 [ 0.0459]
d_dipole_x/ = -0.0312 [ -0.1500]
d_dipole_x/ = 0.0538 [ 0.2584]
d_dipole_x/ = 0.0010 [ 0.0047]
d_dipole_x/ = -0.0487 [ -0.2338]
d_dipole_x/ = -0.3196 [ -1.5353]
d_dipole_x/ = -0.0038 [ -0.0182]
d_dipole_x/ = 0.0890 [ 0.4273]
d_dipole_x/ = 1.6992 [ 8.1617]
d_dipole_x/ = 0.3050 [ 1.4652]
d_dipole_x/ = -0.2090 [ -1.0041]
d_dipole_x/ = -0.7743 [ -3.7190]
d_dipole_x/ = 0.0284 [ 0.1363]
d_dipole_x/ = 0.3692 [ 1.7736]
d_dipole_x/ = -1.3549 [ -6.5078]
d_dipole_x/ = -0.2663 [ -1.2790]
d_dipole_x/ = 0.1157 [ 0.5557]
d_dipole_x/ = 0.1091 [ 0.5241]
d_dipole_x/ = -0.0087 [ -0.0419]
d_dipole_x/ = -0.0215 [ -0.1031]
d_dipole_x/ = 0.1198 [ 0.5755]
d_dipole_x/ = 0.0049 [ 0.0234]
d_dipole_x/ = -0.0199 [ -0.0957]
d_dipole_x/ = 0.0785 [ 0.3770]
d_dipole_x/ = 0.0079 [ 0.0377]
d_dipole_x/ = 0.0434 [ 0.2086]
d_dipole_x/ = 0.0098 [ 0.0472]
d_dipole_x/ = -0.0047 [ -0.0227]
d_dipole_x/ = 0.0435 [ 0.2088]
d_dipole_x/ = 0.0192 [ 0.0920]
d_dipole_x/ = -0.0294 [ -0.1414]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = -0.0701 [ -0.3366]
d_dipole_x/ = -0.0282 [ -0.1356]
d_dipole_x/ = 0.0028 [ 0.0132]
d_dipole_x/ = 0.0746 [ 0.3582]
d_dipole_x/ = 0.0102 [ 0.0488]
d_dipole_x/ = 0.0642 [ 0.3082]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0130 [ 0.0624]
d_dipole_y/ = 0.0364 [ 0.1747]
d_dipole_y/ = 0.0089 [ 0.0427]
d_dipole_y/ = 0.1666 [ 0.8003]
d_dipole_y/ = 1.6573 [ 7.9606]
d_dipole_y/ = -0.2618 [ -1.2576]
d_dipole_y/ = 0.2215 [ 1.0637]
d_dipole_y/ = -0.9161 [ -4.4003]
d_dipole_y/ = 0.3191 [ 1.5325]
d_dipole_y/ = -0.6222 [ -2.9884]
d_dipole_y/ = -0.8070 [ -3.8762]
d_dipole_y/ = -0.1111 [ -0.5338]
d_dipole_y/ = 0.3187 [ 1.5307]
d_dipole_y/ = 0.0996 [ 0.4783]
d_dipole_y/ = 0.0088 [ 0.0420]
d_dipole_y/ = -0.0754 [ -0.3624]
d_dipole_y/ = -0.1083 [ -0.5202]
d_dipole_y/ = 0.0208 [ 0.0998]
d_dipole_y/ = 0.0072 [ 0.0346]
d_dipole_y/ = -0.0515 [ -0.2473]
d_dipole_y/ = 0.0579 [ 0.2779]
d_dipole_y/ = -0.0128 [ -0.0617]
d_dipole_y/ = -0.1142 [ -0.5486]
d_dipole_y/ = 0.0159 [ 0.0762]
d_dipole_y/ = 0.0063 [ 0.0303]
d_dipole_y/ = -0.0215 [ -0.1030]
d_dipole_y/ = 0.0227 [ 0.1091]
d_dipole_y/ = -0.1646 [ -0.7907]
d_dipole_y/ = 0.0048 [ 0.0231]
d_dipole_y/ = -0.0953 [ -0.4575]
d_dipole_y/ = 0.3065 [ 1.4721]
d_dipole_y/ = 0.4630 [ 2.2241]
d_dipole_y/ = 0.4442 [ 2.1336]
d_dipole_y/ = -0.0525 [ -0.2524]
d_dipole_y/ = -0.4411 [ -2.1189]
d_dipole_y/ = -0.2450 [ -1.1766]
d_dipole_y/ = -0.1955 [ -0.9388]
d_dipole_y/ = -0.3665 [ -1.7606]
d_dipole_y/ = -0.0823 [ -0.3955]
d_dipole_y/ = 0.0215 [ 0.1034]
d_dipole_y/ = -0.0098 [ -0.0471]
d_dipole_y/ = -0.0191 [ -0.0919]
d_dipole_y/ = 0.0006 [ 0.0027]
d_dipole_y/ = -0.0104 [ -0.0499]
d_dipole_y/ = 0.0424 [ 0.2036]
d_dipole_y/ = 0.0200 [ 0.0958]
d_dipole_y/ = 0.0717 [ 0.3444]
d_dipole_y/ = -0.0302 [ -0.1452]
d_dipole_y/ = -0.0182 [ -0.0874]
d_dipole_y/ = 0.0906 [ 0.4350]
d_dipole_y/ = -0.0560 [ -0.2688]
d_dipole_y/ = -0.0135 [ -0.0647]
d_dipole_y/ = 0.0693 [ 0.3326]
d_dipole_y/ = -0.0619 [ -0.2974]
d_dipole_y/ = -0.0206 [ -0.0989]
d_dipole_y/ = 0.0884 [ 0.4245]
d_dipole_y/ = -0.0539 [ -0.2591]
d_dipole_y/ = -0.0030 [ -0.0144]
d_dipole_y/ = 0.0846 [ 0.4066]
d_dipole_y/ = -0.0198 [ -0.0951]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.1152 [ -0.5533]
d_dipole_z/ = 0.0130 [ 0.0623]
d_dipole_z/ = 0.0862 [ 0.4140]
d_dipole_z/ = 0.0527 [ 0.2533]
d_dipole_z/ = -0.4059 [ -1.9498]
d_dipole_z/ = 1.2388 [ 5.9501]
d_dipole_z/ = -0.1792 [ -0.8606]
d_dipole_z/ = 0.4440 [ 2.1327]
d_dipole_z/ = -0.6653 [ -3.1955]
d_dipole_z/ = 0.1476 [ 0.7092]
d_dipole_z/ = -0.0632 [ -0.3038]
d_dipole_z/ = -0.3536 [ -1.6984]
d_dipole_z/ = -0.1503 [ -0.7219]
d_dipole_z/ = -0.0003 [ -0.0013]
d_dipole_z/ = 0.2122 [ 1.0193]
d_dipole_z/ = 0.0191 [ 0.0915]
d_dipole_z/ = 0.0410 [ 0.1971]
d_dipole_z/ = -0.0002 [ -0.0010]
d_dipole_z/ = -0.0297 [ -0.1427]
d_dipole_z/ = 0.0647 [ 0.3106]
d_dipole_z/ = 0.0399 [ 0.1918]
d_dipole_z/ = -0.0559 [ -0.2683]
d_dipole_z/ = -0.0062 [ -0.0297]
d_dipole_z/ = -0.0947 [ -0.4551]
d_dipole_z/ = -0.0088 [ -0.0424]
d_dipole_z/ = 0.0260 [ 0.1251]
d_dipole_z/ = 0.0070 [ 0.0336]
d_dipole_z/ = -0.0274 [ -0.1318]
d_dipole_z/ = -0.1524 [ -0.7322]
d_dipole_z/ = -0.2305 [ -1.1073]
d_dipole_z/ = -0.5934 [ -2.8501]
d_dipole_z/ = 0.3781 [ 1.8161]
d_dipole_z/ = 1.4275 [ 6.8566]
d_dipole_z/ = 0.3111 [ 1.4944]
d_dipole_z/ = -0.3037 [ -1.4588]
d_dipole_z/ = -1.2428 [ -5.9693]
d_dipole_z/ = 0.4719 [ 2.2665]
d_dipole_z/ = 0.0081 [ 0.0391]
d_dipole_z/ = -0.7698 [ -3.6975]
d_dipole_z/ = -0.0115 [ -0.0550]
d_dipole_z/ = -0.0336 [ -0.1616]
d_dipole_z/ = 0.0552 [ 0.2654]
d_dipole_z/ = -0.0048 [ -0.0231]
d_dipole_z/ = 0.0472 [ 0.2266]
d_dipole_z/ = 0.0237 [ 0.1138]
d_dipole_z/ = 0.0197 [ 0.0948]
d_dipole_z/ = -0.0127 [ -0.0608]
d_dipole_z/ = -0.0714 [ -0.3432]
d_dipole_z/ = 0.0105 [ 0.0506]
d_dipole_z/ = -0.0581 [ -0.2790]
d_dipole_z/ = -0.0076 [ -0.0363]
d_dipole_z/ = 0.0107 [ 0.0516]
d_dipole_z/ = -0.0759 [ -0.3646]
d_dipole_z/ = -0.0016 [ -0.0075]
d_dipole_z/ = 0.0227 [ 0.1090]
d_dipole_z/ = -0.0550 [ -0.2639]
d_dipole_z/ = 0.0301 [ 0.1447]
d_dipole_z/ = 0.0032 [ 0.0152]
d_dipole_z/ = -0.0288 [ -0.1384]
d_dipole_z/ = 0.0497 [ 0.2388]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.fd_ddipole
Deleting state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -6.0704534D+00 -9.9019712D-01 9.3287295D-01 1.2000000D+01
C 2 -3.3086025D+00 -1.2906833D+00 1.4667070D+00 1.2000000D+01
O 3 -2.3368397D+00 -3.1462860D+00 2.3542059D+00 1.5994910D+01
O 4 -2.1566437D+00 1.1121748D+00 1.6614914D+00 1.5994910D+01
C 5 3.8713556D-01 1.2168754D+00 1.1732721D+00 1.2000000D+01
C 6 1.8723830D+00 2.5064815D+00 2.9083654D+00 1.2000000D+01
C 7 4.4302127D+00 2.8076135D+00 2.4819584D+00 1.2000000D+01
C 8 5.5074338D+00 1.8095597D+00 3.1247151D-01 1.2000000D+01
C 9 4.0002995D+00 5.5001345D-01 -1.4110740D+00 1.2000000D+01
C 10 1.4224214D+00 2.2175778D-01 -1.0401643D+00 1.2000000D+01
C 11 -1.2223312D-01 -1.0693009D+00 -3.1193130D+00 1.2000000D+01
O 12 1.0116265D+00 -1.5585050D+00 -5.1170740D+00 1.5994910D+01
O 13 -2.4323218D+00 -1.4835953D+00 -2.6358239D+00 1.5994910D+01
H 14 -6.7540652D+00 -2.7263694D+00 1.1596246D-01 1.0078250D+00
H 15 -6.4125297D+00 5.5341923D-01 -3.4756324D-01 1.0078250D+00
H 16 -7.0543338D+00 -6.5341662D-01 2.7021817D+00 1.0078250D+00
H 17 9.8539112D-01 3.2435285D+00 4.5796746D+00 1.0078250D+00
H 18 5.5717414D+00 3.8024510D+00 3.8385704D+00 1.0078250D+00
H 19 7.4984012D+00 2.0242687D+00 -3.4986266D-02 1.0078250D+00
H 20 4.7549636D+00 -2.0255171D-01 -3.1395967D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.73368D+01
2 9.73028D-01 4.76558D+01
3 4.79065D-01 -8.51730D-01 4.34485D+01
4 -1.55769D+01 9.48175D-01 -2.09707D+00 4.98563D+01
5 2.46564D-01 -5.65068D+00 1.55961D-01 -1.53315D+01 5.24444D+01
6 -2.14600D+00 2.33407D-01 -5.54321D+00 1.20482D+01 -1.49350D+01 1.98199D+01
7 -1.57563D+00 2.96802D+00 -1.66907D+00 -1.66755D+01 1.48955D+01 -7.60972D+00 1.30355D+01
8 1.30325D+00 -5.45339D-01 9.33023D-01 1.61733D+01 -3.27080D+01 1.27182D+01 -1.49768D+01 3.42689D+01
9 -8.32420D-01 1.00901D+00 3.95333D-01 -8.13476D+00 1.27105D+01 -1.09910D+01 7.34379D+00 -1.32913D+01 9.59948D+00
10 -1.92193D+00 -2.81018D+00 -6.88213D-01 -7.37545D+00 4.26048D-01 3.73452D-01 1.93132D+00 -1.29861D+00 3.62462D-01 2.52926D+01
11 -7.13829D-01 -2.29909D-01 -2.07276D-01 -7.23727D-01 -6.82812D+00 -3.20479D-01 -5.16409D-01 -5.43753D+00 8.07191D-01 3.53904D+00
12 -1.21991D-01 -1.50352D-01 3.60310D-01 9.47515D-02 -1.90309D-01 -3.06739D+00 3.42886D-01 1.46426D+00 9.08315D-01 -3.43488D+00
13 -4.39432D-02 -1.29752D-01 1.21158D-01 -4.04802D+00 -4.94507D+00 -1.24331D+00 7.24406D-02 1.15390D+00 -1.50096D-02 -1.60804D+01
14 -2.26944D-01 -2.50460D-01 -1.17100D-02 -3.26052D+00 3.48840D-01 3.26887D-01 3.66145D-02 -1.23325D-01 1.20562D-02 5.10201D-01
15 -1.78811D-01 -2.53315D-01 1.79473D-01 -3.20210D-01 5.45167D-01 -7.33057D-02 9.44759D-02 2.70061D-03 -9.89287D-03 3.01537D+00
16 -3.26103D-01 -2.53402D-01 -7.57031D-02 -1.98006D-01 1.02613D+00 -1.14152D-01 2.11848D-01 -5.99133D-01 1.21664D-01 -3.79762D+00
17 -1.21335D-01 8.94592D-03 -1.20060D-02 -1.11588D-01 7.78956D-02 -4.50903D-03 -8.82749D-03 -6.75269D-02 4.14599D-02 -7.63953D-01
18 -2.38008D-02 3.96608D-02 6.01439D-02 2.40348D-01 -4.30873D-02 1.20679D-01 -2.98281D-02 -6.80791D-02 5.88738D-02 -2.13062D-02
19 -1.55409D-01 -7.33837D-02 -1.93755D-02 -1.90997D-01 -1.71030D-01 -1.83100D-01 9.55749D-03 -1.76987D-01 7.81375D-02 -4.70191D-02
20 -5.19029D-02 -4.73565D-03 -3.58419D-03 -3.47534D-02 7.86811D-02 -4.26053D-02 -3.99188D-02 -2.21868D-02 1.44840D-02 -3.26015D-01
21 -2.88530D-02 -4.24250D-02 2.38841D-02 -1.16367D-01 1.30996D-01 1.81470D-02 -6.24863D-03 -6.81270D-02 6.93043D-02 -3.28034D-01
22 -3.00842D-02 -4.01494D-02 1.02941D-03 4.26231D-02 1.21134D-01 9.24078D-02 -4.74513D-02 -1.35429D-01 1.68379D-02 -4.90340D-01
23 -3.87540D-02 3.64757D-03 8.06330D-03 -4.03869D-03 -9.92401D-03 4.63593D-02 -3.61412D-02 2.39171D-02 -6.50608D-03 -4.71741D-02
24 1.53691D-02 2.14979D-02 4.45623D-02 -2.28157D-03 -5.81735D-02 1.04441D-02 -2.33667D-02 5.69841D-02 2.86732D-02 1.51254D-01
25 -1.82806D-01 -4.08083D-02 3.50822D-02 -1.66715D-01 -7.29135D-02 -8.33409D-02 1.02178D-01 -1.53567D-01 9.56015D-02 9.99331D-02
26 -2.40913D-02 4.33201D-02 1.21023D-02 -1.16867D-02 -1.64081D-01 -7.97668D-02 -3.21359D-02 1.15730D-01 2.92529D-02 1.77130D-01
27 4.58775D-02 2.26470D-02 1.87442D-02 -6.80347D-02 -1.45545D-01 -5.18298D-02 2.25559D-02 7.49146D-02 1.83222D-02 2.67263D-01
28 -1.94877D-01 -6.73438D-02 2.63501D-02 3.26066D-02 8.06492D-01 1.95996D-01 1.20367D-01 -4.06481D-01 1.29407D-01 -2.58927D+00
29 -1.98307D-02 6.16753D-02 6.80249D-02 -1.70592D-01 -1.76675D-03 1.39926D-01 -8.74452D-02 1.48322D-01 4.92207D-03 3.68504D-01
30 1.32930D-01 6.36588D-02 1.22902D-01 -2.71438D-02 -2.17716D-01 1.89353D-01 -2.41233D-02 3.10880D-01 -2.60996D-02 1.19097D+00
31 -1.30007D-01 -1.55030D-01 -2.13261D-01 -4.97376D-02 1.02579D+00 4.10847D+00 -1.86484D-01 3.33507D-01 -1.06911D+00 -1.38976D+00
32 -2.11872D-02 -9.09065D-03 -1.16505D-01 2.63331D-01 5.34253D-01 1.00043D+00 -6.31713D-02 2.35216D-02 -1.02788D-01 -5.37248D-01
33 9.63699D-02 -2.67138D-02 -1.56517D-01 9.33616D-01 4.26962D-01 2.95231D-01 -2.05586D-01 3.55643D-02 -8.43565D-02 -3.39785D-01
34 -4.53480D-02 2.32153D-02 2.01866D-01 -5.32788D-02 -2.56364D-01 -1.06239D+00 7.63700D-02 -1.59521D-01 3.76908D-01 1.57948D-01
35 2.04823D-02 5.80548D-02 -2.86310D-03 -1.08736D-01 -3.63757D-02 4.19294D-04 -2.53205D-03 1.43843D-01 -3.91476D-02 1.91239D-01
36 1.24976D-01 -7.07934D-03 -9.67248D-02 -1.25322D-01 -1.12964D-01 5.33238D-01 6.41049D-02 1.76065D-01 -2.48822D-01 1.84809D-01
37 -4.34863D-01 2.42648D-01 1.05597D+00 -1.02170D+00 -4.20475D-01 -1.88505D+00 4.40992D-01 -1.62500D-01 5.00112D-01 8.45973D-01
38 2.93463D-02 1.67306D-01 5.82835D-02 -1.03236D-01 -1.17666D+00 -4.54372D-01 1.05220D-02 1.58376D-01 8.55940D-01 5.19656D-02
39 4.08041D-01 -8.26710D-02 -5.46924D-01 -8.37089D-01 1.33617D-01 4.44759D-01 2.59272D-01 1.51240D-01 -1.14814D+00 2.33700D-02
40 -2.06912D+01 -2.12290D+01 -1.04805D+01 -3.03218D+00 -7.40787D+00 -3.35896D+00 1.73133D-01 3.58945D-01 8.04738D-02 -5.43926D-01
41 -2.05209D+01 -6.95488D+01 -2.60100D+01 4.19530D-01 6.27482D-02 4.75817D-01 3.94572D-01 -1.18467D+00 8.42658D-02 7.73909D-01
42 -1.00634D+01 -2.58747D+01 -2.55923D+01 4.38545D-01 -1.40543D+00 -1.50076D+00 1.86300D-01 -7.45311D-02 -2.03845D-01 7.65638D-01
43 -1.48398D+01 8.79174D+00 -7.73950D+00 -6.83031D-01 7.22059D+00 -5.34241D+00 -1.20255D+00 8.55668D-02 -3.03849D-01 1.67993D-01
44 8.36612D+00 -5.81095D+01 3.66771D+01 -2.60079D-01 -1.72686D+00 1.53775D-01 -5.06682D-01 -2.80427D-02 2.67517D-01 -4.14903D-01
45 -7.31493D+00 3.66276D+01 -4.42607D+01 1.02483D+00 9.48717D-01 -1.63389D+00 7.32689D-01 -1.92054D-01 1.24006D-01 4.62757D-01
46 -2.86631D+01 5.79288D+00 2.96610D+01 -4.06038D+00 1.99631D+00 7.70082D+00 -1.11977D-01 -8.18682D-02 -1.31007D-01 -1.42480D-03
47 5.48280D+00 -1.50828D+01 -9.98224D+00 -1.60738D-01 -1.52445D+00 -7.37771D-01 1.23799D-01 -3.98471D-01 1.99420D-01 -3.59717D-01
48 2.78595D+01 -9.95585D+00 -6.70661D+01 -9.66160D-01 1.54496D-01 3.35083D-01 -3.66542D-01 4.90836D-01 -6.59574D-01 -1.88869D-01
49 -8.25112D-03 2.69994D-02 1.23627D-01 -1.67938D-01 -1.62755D-01 1.34943D-01 -1.47663D-01 -1.70048D-02 1.87490D-01 -1.08579D+00
50 2.27469D-01 -5.75138D-03 -1.00308D-01 -1.35567D-01 6.08880D-02 -3.55803D-01 -1.53762D-01 -1.83054D-01 -6.80742D-02 4.47971D-02
51 4.55640D-01 -4.19205D-02 -9.20122D-02 2.81648D-01 -4.50255D-02 -1.58674D-01 -1.64209D-01 2.64276D-01 -4.22161D-01 5.28728D-01
52 3.85324D-01 6.36710D-02 2.61402D-02 3.11572D-01 4.10488D-01 -1.46355D-02 2.36730D-02 3.42491D-01 -1.66734D-01 7.11941D-01
53 2.44534D-01 7.28600D-02 -3.19342D-02 1.33917D-01 2.06051D-01 -8.49366D-02 -7.07371D-02 1.79674D-01 -1.31940D-01 3.26447D-01
54 3.16092D-01 5.13364D-02 -1.50248D-02 2.31623D-01 7.83109D-02 -2.58140D-02 3.69446D-02 3.36943D-01 -1.79199D-01 6.67510D-01
55 4.83498D-01 9.62728D-02 7.23071D-03 3.25627D-01 2.28462D-01 -1.02401D-01 -1.33378D-02 4.66623D-01 -1.78791D-01 8.61562D-01
56 5.80920D-02 2.86105D-02 -2.79293D-02 -2.73207D-02 4.75437D-02 -6.64039D-02 -6.25870D-02 3.15418D-02 -2.25896D-02 2.11192D-02
57 -6.08109D-02 -4.89194D-02 -4.63153D-02 -2.13264D-02 -9.40982D-02 -4.89132D-02 -1.21618D-02 -7.68593D-02 -2.82203D-02 -2.81262D-01
58 3.08699D-01 2.45561D-02 -4.28553D-02 2.77411D-01 3.86559D-01 2.27984D-01 -9.82903D-02 2.75535D-01 -1.50475D-01 2.09394D-01
59 -1.20914D-01 -2.37263D-03 -7.88772D-02 -1.07139D-01 1.04028D-01 8.42932D-02 -9.90998D-02 -1.58202D-01 -1.63951D-03 -5.11136D-01
60 -2.92889D-01 -1.43544D-01 -1.24023D-01 -1.16357D-01 -1.57419D-01 2.05204D-01 5.67466D-02 -3.18499D-01 -1.20522D-01 -8.26845D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.60637D+01
12 1.45875D+00 7.21864D+00
13 -5.20806D-01 2.91832D+00 4.85222D+01
14 -5.92010D+00 -1.34852D+00 6.97203D+00 2.63213D+01
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55 4.02281D-01 3.70838D-01 7.49368D-01 -1.14160D-01 1.41994D-01 5.63426D-01 4.04484D-01 1.43725D-01 9.86692D-02 3.77305D-01
56 3.79372D-02 3.15453D-01 1.70341D-01 -2.05332D-02 8.79643D-02 -3.60608D-02 4.19150D-02 7.50866D-02 -8.96202D-02 4.37724D-02
57 3.45204D-02 6.57327D-03 2.31835D-01 1.12721D-01 -1.15710D-01 -2.36648D-01 4.69518D-02 -9.34818D-02 -1.75481D-01 -2.71706D-02
58 -7.00256D-01 6.18341D-01 1.53529D+00 -2.47389D-01 -1.70656D-01 -4.94348D-01 5.60510D-01 5.30067D-02 -2.58805D-01 2.27576D-01
59 -2.92066D-01 -5.06372D-01 2.03907D-01 3.69289D-01 -5.46969D-01 -8.47644D-01 6.57297D-02 1.62280D-01 -4.97755D-01 -1.12744D-01
60 -4.52101D-01 -1.61091D-01 -5.87239D-01 9.46534D-01 -4.52110D-01 -1.73884D+00 4.74371D-01 -3.15446D-01 -6.94028D-01 -2.30524D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 2.51628D+02
42 9.89785D+01 9.17270D+01
43 -6.37900D+00 7.01779D+00 5.80027D+01
44 -1.46602D+01 1.60885D+01 -3.57209D+01 2.10382D+02
45 -1.23197D+01 4.26634D+00 3.17191D+01 -1.39269D+02 1.59455D+02
46 -2.33103D+00 -1.03402D+01 -2.02625D+00 -1.70807D-01 -6.95499D+00 1.10149D+02
47 -3.61603D+00 -1.70763D+01 -1.10486D+01 1.48406D+00 1.61889D+01 -2.27550D+01 5.27245D+01
48 2.46105D+00 -1.03713D+01 7.47520D+00 -7.13679D+00 -1.38887D+01 -1.12944D+02 3.91454D+01 2.45004D+02
49 2.19329D-01 1.93573D-01 -3.70769D-03 2.12764D-03 1.49697D-01 -2.35643D-03 7.34175D-02 1.85275D-01 1.07538D+02
50 1.35782D-01 1.94979D-02 2.10069D-01 -2.03233D-01 9.06352D-02 1.82686D-01 -7.87193D-02 -2.89147D-01 -4.18878D+01 7.25590D+01
51 1.65105D-01 3.88390D-04 3.05961D-01 -2.05476D-01 -3.73596D-02 3.97774D-01 -2.04370D-01 -5.76662D-01 -1.04074D+02 9.49538D+01
52 2.25306D-01 1.07981D-01 3.00156D-01 -5.82773D-02 1.30862D-01 2.97009D-01 1.58920D-02 -1.42849D-01 2.13030D+00 2.34087D-01
53 1.25779D-01 1.71826D-02 2.17828D-01 -6.07245D-02 6.09854D-02 2.07129D-01 9.02546D-03 -1.62177D-01 5.73445D-01 -2.82539D+00
54 1.12773D-01 1.13994D-02 2.36244D-01 -4.69816D-02 1.92552D-02 2.69324D-01 -1.57409D-02 -1.92534D-01 -4.04539D-01 -2.99453D-01
55 2.60723D-01 7.95402D-02 3.91411D-01 -8.78818D-02 1.05999D-01 4.04823D-01 1.52649D-02 -2.20965D-01 7.71896D-01 -7.19673D-01
56 3.12095D-02 -2.34295D-02 7.27368D-02 -2.52499D-02 -3.30451D-03 5.81473D-02 2.32824D-03 -7.02738D-02 9.23882D-02 3.98124D-01
57 -5.74479D-02 -6.16055D-02 -3.75767D-02 -1.07818D-02 -8.45098D-02 -3.14051D-02 -3.72748D-02 -4.95663D-02 -1.78039D-01 1.27383D-02
58 1.73917D-01 3.64278D-02 2.62556D-01 -6.76668D-02 5.36198D-02 3.41268D-01 -1.31265D-02 -2.50818D-01 -1.40680D-01 -3.63976D-01
59 -6.59952D-02 -7.66300D-02 -4.82257D-02 4.37938D-03 -5.50170D-02 -5.57372D-02 -1.60085D-03 -4.21285D-02 -3.82116D-01 1.88411D-01
60 -2.39492D-01 -1.41196D-01 -2.41409D-01 4.85505D-02 -1.74809D-01 -2.03682D-01 -5.19007D-02 3.18660D-02 -6.24282D-01 2.71598D-01
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 2.39308D+02
52 -1.54028D+00 1.44643D+02
53 -4.07924D-01 8.12195D+01 1.02302D+02
54 -3.19148D+00 1.04490D+02 1.01139D+02 1.72782D+02
55 -1.40126D+00 -2.67550D+00 -1.02084D+00 -1.77621D+00 3.19445D+02
56 -3.24879D-01 -7.52731D-01 -2.12144D+00 1.12186D+00 3.25929D+01 3.96370D+01
57 5.07042D-01 -1.30962D+00 1.60634D+00 6.29605D-01 -4.97431D+01 4.53346D+00 6.04230D+01
58 -5.82410D-01 -2.87679D-01 -4.07403D-01 -4.54759D-01 -1.65061D+00 1.25781D+00 1.79699D+00 9.83050D+01
59 3.02592D-01 2.92424D-01 6.90199D-01 1.81682D-01 1.32827D+00 -1.84493D+00 1.21687D+00 -3.86071D+01 7.66491D+01
60 8.50441D-01 8.13879D-01 5.69411D-01 1.16546D+00 2.29778D+00 1.28562D+00 -1.14412D+00 -9.81792D+01 9.34281D+01 2.49056D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -267.29 -241.97 -213.42 -152.06 -125.22 79.73
1 -0.01454 -0.00284 -0.04523 -0.06243 -0.04914 -0.01231
2 -0.00154 0.15333 0.09794 -0.00363 0.03784 0.01081
3 0.18267 -0.04699 0.10334 -0.02975 -0.01355 0.05072
4 0.00725 -0.00932 -0.03813 -0.06646 -0.05033 0.00183
5 -0.00541 0.07294 0.04775 -0.01780 0.01471 -0.02025
6 0.06741 -0.03207 0.04495 -0.01041 -0.00543 -0.03616
7 0.02406 -0.05351 -0.04944 -0.08721 -0.06267 0.00302
8 -0.01049 0.05167 0.03334 -0.03275 0.00779 -0.05599
9 0.03656 -0.02753 0.02348 -0.01613 -0.00561 -0.11466
10 0.00091 0.03359 0.00101 -0.04912 -0.04336 0.01350
11 -0.00134 0.05336 0.01966 -0.02659 0.00941 -0.03074
12 0.03788 0.00484 -0.02037 0.02374 0.00048 0.02872
13 0.00290 0.03668 0.00170 -0.04303 -0.04737 0.00352
14 0.01673 0.02669 -0.02825 -0.03796 0.03746 -0.00464
15 0.04327 0.02727 -0.04023 0.05073 -0.01295 -0.00617
16 -0.00025 0.03804 0.00916 -0.04448 -0.06063 0.01203
17 0.02707 0.02039 -0.03999 -0.05465 0.06718 -0.01533
18 0.04045 0.03200 -0.04252 0.06509 -0.02103 -0.00582
19 0.00076 0.03906 0.00783 -0.03985 -0.06742 0.00938
20 0.03359 0.01695 -0.05562 -0.06422 0.09877 -0.00871
21 0.03905 0.03581 -0.04635 0.07255 -0.03251 -0.01605
22 0.00433 0.04013 -0.00437 -0.03796 -0.06795 0.00508
23 0.03555 0.01567 -0.06463 -0.05659 0.10483 0.00344
24 0.04042 0.03742 -0.04894 0.07186 -0.03629 -0.02466
25 0.00647 0.03909 -0.01385 -0.03473 -0.05391 -0.00355
26 0.03216 0.01619 -0.05992 -0.03850 0.07449 0.02239
27 0.04260 0.03816 -0.04644 0.05841 -0.02559 -0.03072
28 0.00757 0.03684 -0.01603 -0.03565 -0.04548 -0.00525
29 0.02170 0.01917 -0.04277 -0.02562 0.03882 0.03547
30 0.04217 0.02974 -0.03923 0.04640 -0.01405 -0.02750
31 0.00541 0.03122 -0.03093 -0.02929 -0.03170 -0.01671
32 0.01490 0.02624 -0.03506 0.00615 -0.00184 0.08504
33 0.04671 0.02472 -0.03319 0.02526 -0.00085 -0.04308
34 -0.00007 0.02883 -0.02781 -0.02067 -0.02399 -0.01947
35 0.02184 0.01467 -0.04194 0.02099 -0.01446 0.08096
36 0.04158 0.02783 -0.03409 0.02745 0.00615 -0.04451
37 0.01002 0.02454 -0.02771 -0.03405 -0.02958 -0.02653
38 0.00106 0.04090 -0.01580 0.00881 -0.01137 0.12644
39 0.05252 0.00984 -0.01493 0.00540 -0.00075 -0.05205
40 -0.05382 -0.05665 -0.09827 -0.05987 -0.06075 -0.05043
41 0.00181 0.20027 0.13247 -0.00058 0.05207 0.01736
42 0.21438 -0.09818 0.07905 -0.03113 -0.02780 0.06706
43 -0.07199 0.03899 -0.05279 -0.05113 -0.03771 -0.03917
44 0.02604 0.20066 0.14539 -0.00647 0.05009 0.01969
45 0.23410 -0.00448 0.16270 -0.02914 0.00034 0.06656
46 0.07961 -0.01255 -0.00031 -0.07864 -0.05634 0.04424
47 -0.02388 0.16322 0.07923 -0.00593 0.03537 0.00882
48 0.24376 -0.05227 0.13174 -0.04249 -0.01962 0.08184
49 0.01056 0.04663 -0.00839 -0.03461 -0.06667 0.01516
50 0.03352 0.02391 -0.04269 -0.07215 0.07544 -0.02781
51 0.04497 0.03404 -0.04815 0.07926 -0.02724 0.00165
52 -0.01235 0.02925 0.02536 -0.03973 -0.07744 0.01549
53 0.04510 0.01873 -0.07085 -0.08723 0.12893 -0.01721
54 0.04107 0.03843 -0.04866 0.09246 -0.04353 -0.01476
55 0.00316 0.04042 -0.00128 -0.03533 -0.07497 0.00564
56 0.04429 0.01235 -0.08041 -0.06675 0.13504 0.00024
57 0.04231 0.04452 -0.04668 0.07906 -0.05525 -0.02550
58 0.01694 0.04806 -0.02527 -0.02715 -0.05564 -0.01171
59 0.03999 0.01705 -0.07397 -0.04187 0.08271 0.02919
60 0.04665 0.04505 -0.04712 0.06325 -0.03096 -0.03818
7 8 9 10 11 12
Frequency 118.63 149.83 159.41 225.00 247.66 266.61
1 -0.02223 -0.04394 -0.00068 -0.02606 -0.04065 -0.06814
2 0.01022 -0.01187 0.00341 -0.04931 -0.04317 -0.06957
3 0.00652 0.04383 -0.03009 -0.00537 0.00121 0.00269
4 -0.02108 -0.02386 -0.01761 -0.03305 -0.02964 -0.03379
5 -0.05697 0.00459 -0.00353 0.01610 -0.00250 0.00661
6 -0.01839 -0.03987 0.06142 0.08037 -0.00229 -0.06709
7 -0.09398 -0.00306 -0.06530 -0.04211 -0.04401 -0.04291
8 -0.10169 0.01742 -0.00480 0.02255 -0.00345 0.02731
9 -0.03546 -0.03625 0.10975 0.10260 0.00963 -0.00939
10 0.04028 -0.03723 0.01642 -0.00954 -0.01485 -0.01671
11 -0.08670 0.01339 -0.02053 -0.00019 0.00612 0.02430
12 0.04119 -0.09690 0.02562 0.00506 -0.00758 -0.08357
13 0.02986 -0.02315 0.01650 -0.00019 -0.00910 0.00612
14 -0.06035 -0.00005 -0.01960 -0.00932 0.03092 0.01464
15 0.01002 -0.04095 0.00896 -0.00809 -0.01217 -0.03210
16 0.02638 -0.04698 0.02688 0.00112 -0.00591 0.02471
17 -0.01624 -0.01727 -0.02611 -0.02326 0.12074 -0.02924
18 -0.01566 -0.00439 0.00520 0.00564 -0.07699 -0.00915
19 0.01981 -0.03819 0.02276 0.00288 0.00575 0.03490
20 0.02838 -0.00992 -0.00789 -0.00393 0.06848 -0.03229
21 -0.03030 0.03922 -0.01175 0.01606 -0.06892 0.00362
22 0.03140 -0.00243 0.01486 0.01438 0.03252 0.05445
23 0.04196 0.01282 0.01690 0.02282 -0.06503 0.01289
24 -0.03221 0.04761 -0.02793 0.00962 0.00512 -0.01030
25 0.03697 0.02628 0.00376 0.01907 0.03120 0.04757
26 0.01389 0.02026 0.03213 0.03202 -0.11678 0.04357
27 -0.01717 0.02003 -0.02968 -0.00177 0.04701 -0.02916
28 0.04232 0.02187 0.00493 0.01477 0.01812 0.04205
29 -0.03510 0.00697 0.02162 0.02017 -0.04635 0.04186
30 0.00425 -0.02181 -0.01393 -0.01934 0.03717 -0.02484
31 0.04988 0.06971 -0.00098 0.02913 0.01243 -0.00312
32 -0.04865 -0.00389 0.04634 0.02289 0.01917 0.02045
33 0.01374 -0.04845 -0.02114 -0.03568 0.02014 0.04118
34 0.04519 0.09741 -0.01797 0.06417 0.01795 -0.08504
35 -0.06468 0.04722 0.15741 -0.07743 0.05733 -0.02003
36 0.01511 -0.04593 -0.05837 0.00649 0.01408 0.00640
37 0.04620 0.07430 0.02678 0.00456 0.00497 0.00669
38 -0.03700 -0.06421 -0.05579 0.13676 0.03629 0.02586
39 0.01574 -0.06226 0.01708 -0.06986 0.00070 0.11204
40 -0.05543 -0.06822 0.02483 0.02913 -0.01913 -0.04905
41 0.02349 -0.01005 -0.00136 -0.08568 -0.06571 -0.10280
42 0.00143 0.06385 -0.04342 0.02531 0.03056 0.05571
43 -0.02298 -0.09957 0.03302 -0.02450 -0.07447 -0.16161
44 0.02507 -0.00058 -0.00576 -0.09487 -0.06836 -0.10268
45 0.03175 0.07290 -0.04661 -0.06093 -0.01877 -0.01121
46 -0.00205 0.00954 -0.05975 -0.09359 -0.04726 -0.03684
47 -0.00465 -0.02851 0.00498 -0.03267 -0.04586 -0.08732
48 0.02032 0.07809 -0.06173 -0.04359 -0.00206 0.02209
49 0.02636 -0.05327 0.03062 0.00185 -0.00667 0.03060
50 -0.01552 -0.02820 -0.03704 -0.03565 0.18339 -0.04115
51 -0.01634 -0.00588 0.01330 0.01246 -0.10535 -0.00086
52 0.01749 -0.04840 0.02793 -0.00103 0.00439 0.03551
53 0.04808 -0.02009 -0.01355 -0.01000 0.10911 -0.05271
54 -0.04130 0.05717 -0.01161 0.02530 -0.09665 0.01939
55 0.02952 -0.00146 0.01477 0.01528 0.03794 0.05765
56 0.06144 0.02180 0.01954 0.02871 -0.09151 0.01271
57 -0.03888 0.05263 -0.03055 0.01136 0.01536 -0.00061
58 0.03657 0.04061 -0.00466 0.02497 0.02935 0.04638
59 0.02343 0.03093 0.04905 0.03649 -0.16325 0.05095
60 -0.02324 0.01824 -0.04114 -0.00329 0.06676 -0.03046
13 14 15 16 17 18
Frequency 308.99 342.36 372.08 426.24 523.92 544.26
1 0.04130 0.01850 -0.05656 0.02361 -0.05905 -0.02837
2 0.03817 0.01582 -0.05859 0.00853 0.03010 0.02044
3 -0.00343 -0.00211 0.00613 0.01352 -0.02498 -0.01514
4 0.02765 0.00785 -0.03222 0.02002 -0.04993 -0.01978
5 -0.02373 -0.03197 0.04385 -0.04146 -0.01035 -0.07867
6 0.00506 0.01356 0.01940 -0.02518 0.10101 -0.00310
7 -0.00230 -0.03549 -0.01132 -0.03527 0.08701 0.04849
8 -0.02628 -0.05597 0.02688 -0.04228 0.00080 -0.02879
9 0.03810 0.00756 -0.05183 0.04135 -0.03578 0.03262
10 0.03083 -0.00185 0.01482 0.02894 -0.03680 -0.07896
11 -0.04376 -0.00795 0.03550 -0.03354 -0.03167 -0.00241
12 -0.04348 0.05165 0.05926 -0.12505 0.02410 -0.03698
13 0.01886 -0.02931 0.03414 0.03801 -0.02609 -0.04817
14 -0.03329 0.10767 0.01012 0.01982 -0.04272 0.03026
15 -0.03704 -0.04770 0.03354 -0.00642 -0.05015 0.04821
16 -0.04960 -0.00975 0.06663 0.03222 -0.02063 0.04135
17 0.01815 0.07728 0.02533 0.02352 -0.01185 -0.02678
18 -0.01557 -0.03614 0.02578 0.00840 -0.09179 0.04752
19 -0.04814 0.01882 0.07352 0.04151 0.00063 0.04440
20 0.05494 -0.05258 0.04475 0.00723 -0.01951 0.02952
21 0.05119 0.03354 0.03764 0.02142 0.00563 -0.03917
22 -0.00302 0.02391 0.04301 0.02354 0.07661 0.03927
23 0.02503 -0.09528 0.02317 0.00149 0.01118 0.01365
24 0.08823 0.05756 0.03206 0.01127 0.03411 -0.03606
25 0.05025 -0.00976 0.00803 0.00364 0.05897 -0.00732
26 -0.01675 0.03467 0.01513 0.02143 0.05486 -0.03544
27 0.05925 -0.00704 0.04370 0.00033 0.00407 0.04118
28 0.04171 -0.02793 -0.00902 -0.00541 0.02908 -0.01879
29 -0.04528 0.12330 -0.00999 0.02225 -0.01435 0.03930
30 -0.02583 -0.06149 0.00295 0.00250 -0.01951 0.03418
31 -0.01124 0.00835 -0.04155 -0.07860 -0.03282 0.02142
32 -0.01181 0.01461 -0.04202 0.00569 -0.01068 0.01782
33 -0.04745 -0.02660 -0.06128 0.02196 0.03179 -0.02392
34 -0.10015 0.00052 -0.04396 0.01296 0.00755 -0.02434
35 -0.02402 -0.04714 -0.02780 0.01653 0.02858 -0.03108
36 -0.09399 -0.01683 -0.06876 0.07854 0.05102 -0.04253
37 -0.00684 0.02531 -0.03910 -0.10273 -0.04127 0.02743
38 0.03622 -0.03247 -0.06729 -0.03122 -0.01329 0.00839
39 0.01996 0.01414 -0.07368 -0.08850 0.00243 -0.01130
40 0.00853 -0.00035 0.01222 -0.00865 -0.03772 -0.06402
41 0.06062 0.02923 -0.10343 0.02728 0.08732 0.18152
42 -0.02540 -0.01651 0.03346 -0.00617 -0.16075 -0.31412
43 0.08126 0.04835 -0.12444 0.02858 0.04611 0.02771
44 0.05991 0.03018 -0.10577 0.02903 0.08504 0.24498
45 0.01126 0.00863 -0.03492 0.03492 0.00970 0.23639
46 0.04884 0.01709 -0.10217 0.05760 -0.19493 -0.05665
47 0.04477 0.01924 -0.07454 -0.00754 -0.01640 -0.22277
48 0.00005 -0.00222 -0.01489 0.03510 -0.09496 0.01724
49 -0.07932 -0.00765 0.07147 0.03646 -0.04134 0.09628
50 0.01368 0.08531 0.03635 0.02305 -0.00048 -0.01536
51 -0.03179 -0.03728 0.02903 0.00883 -0.10690 0.07706
52 -0.07838 0.02619 0.06542 0.04362 -0.03919 0.05711
53 0.07865 -0.09207 0.06155 0.00243 -0.02217 0.04625
54 0.06097 0.05641 0.03478 0.02340 0.04464 -0.05640
55 -0.00206 0.03387 0.04662 0.02620 0.08160 0.04147
56 0.04202 -0.14594 0.01027 -0.01172 0.01740 -0.00121
57 0.09685 0.07707 0.02224 0.00932 0.04885 -0.04680
58 0.09680 -0.00383 0.03949 0.01484 0.07850 -0.02810
59 -0.00778 0.02054 0.02178 0.02463 0.07654 -0.07245
60 0.07730 0.00026 0.05115 0.00578 0.00391 0.04321
19 20 21 22 23 24
Frequency 559.27 573.29 576.90 597.35 643.24 667.51
1 -0.00701 -0.04754 -0.06191 -0.02722 -0.06067 -0.08234
2 0.04687 0.02179 0.01277 0.00313 0.00453 0.00679
3 -0.00061 -0.00694 -0.00727 -0.00666 -0.00718 -0.01456
4 -0.01572 -0.00974 -0.00650 -0.02429 -0.00975 -0.01117
5 -0.04197 -0.03920 -0.01456 0.03448 -0.02540 -0.02849
6 0.03682 -0.06501 -0.09432 0.12410 -0.00317 0.01088
7 0.02562 0.04303 0.04557 0.02027 0.02962 0.04097
8 -0.03976 0.03625 0.07609 -0.02446 0.00351 -0.00383
9 -0.00331 0.04374 0.04411 -0.05816 0.01466 0.00541
10 -0.05654 -0.00985 0.03650 0.02231 0.03223 0.06005
11 0.01043 -0.05038 -0.07441 -0.02115 -0.01924 -0.03891
12 -0.02906 -0.00755 0.04394 -0.08878 0.03559 -0.02142
13 -0.03622 -0.00113 0.01347 0.06674 0.02363 0.03424
14 0.02614 -0.04134 -0.05816 -0.04410 0.09216 0.04554
15 0.00530 0.07005 0.01530 0.06989 -0.01280 -0.06916
16 0.02212 -0.00577 -0.00209 -0.00851 -0.05024 0.05838
17 -0.03424 0.11395 -0.04602 0.04979 0.04911 0.00582
18 0.01430 -0.01873 0.01430 0.07849 0.08284 -0.01981
19 0.02459 0.03343 -0.03116 -0.02052 -0.05069 0.06621
20 0.01432 -0.06248 0.08030 0.04058 -0.07238 0.00581
21 -0.02144 0.02397 -0.04411 -0.01604 0.02204 0.07780
22 0.03485 0.00502 0.00838 -0.04139 -0.02632 -0.08552
23 0.02379 -0.03414 -0.05768 -0.07735 0.05626 0.04417
24 -0.02029 -0.00400 0.03833 0.01277 -0.05584 -0.00772
25 0.00920 -0.04285 0.01305 -0.00914 0.09735 -0.07682
26 -0.02435 0.09106 -0.02142 0.00057 -0.08680 -0.04499
27 0.03462 -0.04820 0.00648 -0.06434 -0.05827 0.04216
28 -0.00732 0.00403 -0.01303 0.01438 0.07578 -0.05499
29 0.01999 -0.06505 0.09316 0.04752 0.01359 -0.02857
30 0.01456 0.06447 -0.05710 -0.01000 0.00263 -0.04438
31 0.00226 0.02952 -0.01379 -0.00228 -0.00136 -0.00519
32 0.00268 -0.03016 0.04961 0.02329 0.00118 -0.01748
33 -0.00498 0.00005 -0.01038 -0.00852 0.01539 -0.01989
34 -0.01291 -0.01845 0.01136 0.00012 -0.02279 0.05265
35 -0.00994 -0.00303 -0.01601 -0.01743 -0.00059 0.01549
36 -0.01159 -0.03719 0.02347 -0.00810 0.00323 -0.00388
37 0.00810 0.01449 -0.01159 0.03102 -0.01295 0.00503
38 -0.00964 0.02345 -0.02739 -0.00357 -0.01825 0.02747
39 -0.00182 -0.02042 -0.00657 0.02944 -0.04152 0.06899
40 -0.17010 -0.15836 -0.14794 0.05811 -0.09749 -0.11646
41 -0.07959 0.02710 0.00768 -0.01576 0.02126 0.02616
42 0.39599 0.07774 0.07716 -0.04495 -0.01679 -0.03307
43 0.13770 -0.03893 -0.10732 0.02594 -0.04854 -0.06304
44 -0.21570 -0.00350 -0.01580 -0.02804 0.00489 0.00377
45 -0.35341 -0.03910 -0.02775 -0.06108 -0.01287 -0.02642
46 0.02864 0.02376 0.02212 -0.17772 -0.08430 -0.13002
47 0.54314 0.12427 0.07954 0.00343 0.02141 0.02188
48 -0.07763 0.01277 0.02530 -0.09150 -0.02260 -0.04629
49 0.04765 0.02107 -0.00590 0.00717 -0.02206 0.02012
50 -0.03736 0.18622 -0.05587 0.08215 0.01617 -0.04374
51 0.03245 -0.03492 0.01643 0.07005 0.11287 -0.01882
52 0.02223 0.05673 -0.04345 0.02274 0.00216 0.07673
53 0.02158 -0.08531 0.12586 0.06125 -0.11800 -0.00916
54 -0.02122 0.02284 -0.06625 -0.06759 0.01529 0.07455
55 0.03640 0.00605 0.01087 -0.03903 -0.02032 -0.09321
56 0.01853 -0.04876 -0.06509 -0.07567 0.12461 -0.00096
57 -0.02448 -0.01147 0.04570 0.02351 0.00494 -0.06734
58 0.00202 -0.06803 0.02660 -0.02923 0.08669 -0.02959
59 -0.04941 0.13766 -0.04060 0.00382 -0.10724 -0.04366
60 0.04002 -0.08263 0.02197 -0.07557 -0.05396 0.06284
25 26 27 28 29 30
Frequency 730.42 779.22 788.48 830.04 864.41 893.25
1 -0.03430 -0.00616 0.04021 -0.00211 0.05823 -0.00207
2 -0.00349 -0.00797 0.00667 -0.00829 0.00383 0.00164
3 -0.00574 -0.00763 -0.00033 -0.00126 0.00329 0.00015
4 0.00155 0.00399 0.00441 -0.00528 -0.02890 0.00169
5 -0.05365 -0.05613 0.04059 -0.03177 0.02259 0.00215
6 -0.01578 -0.03159 -0.00962 -0.01024 -0.00300 0.00116
7 0.01192 0.00434 -0.01260 0.00290 -0.01079 -0.00206
8 -0.03566 -0.03835 0.03279 -0.02265 0.03694 0.00202
9 0.02123 0.01916 -0.01052 0.01047 -0.01075 -0.00089
10 0.00229 -0.03449 -0.04836 -0.01328 -0.11309 0.00611
11 0.06828 0.10487 -0.07666 0.07308 -0.06653 -0.01059
12 0.02138 0.02121 -0.00515 0.00444 0.01883 -0.00097
13 0.00811 0.02210 -0.02192 0.02648 -0.01903 -0.00957
14 0.07189 -0.06657 0.01852 -0.10759 -0.00087 0.02643
15 -0.04614 0.03749 0.02602 0.04945 -0.02709 -0.01292
16 0.01759 -0.00533 -0.01921 0.00632 0.03911 0.01510
17 -0.05478 0.03390 0.02492 0.02527 0.00995 -0.06129
18 0.05789 0.00210 0.05655 -0.03484 0.00622 0.03128
19 -0.01773 0.00459 0.00128 0.01669 0.08441 0.00706
20 0.08949 -0.00221 -0.00951 -0.01596 0.06414 -0.07268
21 -0.02003 0.03181 -0.01633 0.04056 0.09415 0.02795
22 -0.01469 -0.00834 0.05407 -0.03785 -0.06145 0.00438
23 -0.08865 0.00934 0.00962 0.03018 -0.01179 -0.02885
24 0.05261 0.00537 -0.01663 -0.00783 0.01422 0.01714
25 0.00697 0.04041 0.03048 0.01385 0.03697 0.00136
26 0.05641 -0.01684 -0.00860 -0.04758 -0.04272 -0.00375
27 -0.07955 -0.04469 -0.00140 -0.00132 -0.09215 0.00743
28 0.02693 0.01589 -0.00871 -0.01648 0.02098 -0.00090
29 -0.06185 -0.03998 0.03536 0.11265 -0.03403 0.00464
30 -0.00529 -0.02997 -0.01962 -0.08293 -0.04319 0.00396
31 0.01787 -0.06944 -0.04083 0.04543 0.00808 -0.00156
32 -0.10479 0.09276 -0.13219 -0.12292 0.03237 -0.00193
33 0.03149 -0.09662 -0.04969 0.07017 0.02491 -0.00178
34 0.00891 0.07490 0.08512 -0.02262 -0.02270 0.00092
35 0.03546 -0.02365 0.03122 0.03554 -0.00050 0.00101
36 -0.01030 -0.00258 -0.04588 -0.00031 0.02647 -0.00217
37 -0.02374 -0.04516 -0.07208 -0.00140 0.02512 -0.00214
38 0.03122 -0.02004 0.03401 0.02897 -0.00685 0.00162
39 -0.00352 0.06802 0.07927 -0.03006 -0.02012 0.00082
40 -0.11458 -0.11704 0.08187 -0.06434 0.06992 0.00853
41 0.03518 0.03761 -0.02141 0.02210 -0.00783 -0.00312
42 -0.02342 -0.01122 0.02717 -0.01167 0.02834 0.00073
43 0.00649 0.03561 -0.00998 0.03916 0.05781 -0.00808
44 0.02137 0.03034 -0.00332 0.01792 0.01557 -0.00343
45 0.00872 0.02324 0.00401 0.01684 0.02270 -0.00439
46 -0.02268 0.05240 0.06868 0.02518 0.10996 -0.00849
47 0.02720 0.03552 -0.01822 0.02031 0.00038 -0.00358
48 -0.00385 0.01867 0.01967 0.00978 0.03402 -0.00290
49 0.00185 -0.03431 0.03985 -0.04060 -0.01563 -0.07195
50 -0.10201 0.08420 0.03185 0.09880 -0.03059 0.49234
51 0.07301 -0.03099 0.09009 -0.09216 0.00100 -0.26162
52 0.00254 0.01317 0.02404 0.00966 0.13317 -0.10874
53 0.10165 0.01921 -0.02247 0.02298 0.09027 0.51715
54 -0.04471 0.01294 -0.01748 0.01617 0.03808 -0.30418
55 -0.01466 -0.00551 0.06562 -0.03199 -0.06625 -0.06515
56 -0.06812 0.04863 0.01089 -0.00492 0.00477 0.32876
57 0.05106 0.01882 0.01712 0.00470 -0.03755 -0.14977
58 0.03738 0.08556 0.04566 0.04847 0.07699 -0.01969
59 0.08570 0.03665 -0.03937 -0.09705 -0.00355 0.07949
60 -0.07934 -0.05022 0.01344 0.03676 -0.09531 -0.03767
31 32 33 34 35 36
Frequency 933.55 975.06 1020.83 1027.17 1032.46 1052.84
1 0.00136 -0.00002 -0.04818 -0.01360 0.02243 0.00531
2 0.00039 0.00048 0.07746 0.02788 -0.05392 -0.02376
3 0.00000 -0.00002 -0.02086 -0.00570 0.00734 -0.12381
4 -0.00086 -0.00016 0.11552 0.03535 -0.05951 -0.00535
5 0.00059 -0.00026 0.04330 0.01416 -0.02375 0.02680
6 -0.00000 0.00010 -0.00750 -0.00305 0.00662 0.07530
7 -0.00028 -0.00057 0.01566 0.00576 -0.00857 0.00857
8 0.00235 0.00102 -0.06103 -0.01880 0.03145 -0.01354
9 -0.00087 -0.00009 0.02620 0.00812 -0.01452 -0.00668
10 0.00016 0.00071 -0.02720 -0.01864 0.04613 -0.01046
11 -0.00801 -0.00356 0.00773 -0.00254 0.00927 -0.00232
12 0.00303 -0.00061 0.00236 0.00058 -0.00084 -0.00056
13 -0.00407 -0.00226 -0.00557 -0.00053 0.00466 0.03335
14 0.01169 0.00293 -0.01423 -0.00414 -0.00853 -0.00137
15 -0.01081 0.00247 -0.00076 0.00881 -0.02135 -0.02113
16 0.00640 0.01743 -0.04604 0.01775 -0.06773 -0.01092
17 -0.06442 -0.03846 -0.00366 -0.00369 0.00920 0.01318
18 0.04458 0.01578 0.01209 -0.01281 0.04636 0.03127
19 -0.00441 -0.00947 0.02247 -0.00253 0.01997 -0.00471
20 0.02223 0.06659 0.03310 -0.00166 0.03917 -0.01416
21 -0.00155 -0.03463 0.05448 -0.01298 0.06163 -0.02446
22 -0.01629 0.00280 0.07379 -0.02133 0.11717 0.00785
23 0.05975 -0.03468 0.00398 -0.02950 -0.01289 -0.00112
24 -0.03175 0.02283 -0.02299 0.02306 -0.03244 -0.00510
25 -0.00132 0.00586 -0.01070 -0.00645 -0.03937 -0.00927
26 0.02618 -0.03528 -0.03427 0.08112 0.00350 0.01350
27 -0.01955 0.01542 -0.03020 -0.03935 -0.03776 0.03263
28 0.00764 -0.00442 -0.02853 0.00558 -0.03678 -0.01065
29 -0.01583 0.01133 -0.00265 -0.00903 -0.01183 -0.01918
30 0.00205 -0.00314 -0.00060 0.00546 -0.00378 -0.03399
31 -0.00163 0.00091 0.00097 -0.00141 0.00190 -0.01706
32 0.00977 -0.00593 -0.00109 0.00843 0.00467 -0.00287
33 -0.00256 0.00242 0.00592 -0.00479 0.00591 0.00155
34 -0.00003 -0.00024 -0.00395 -0.00040 -0.00047 -0.01249
35 -0.00119 0.00064 0.00070 -0.00019 0.00158 0.00406
36 0.00203 -0.00082 0.00521 0.00031 0.00234 0.01898
37 0.00130 -0.00046 0.01067 0.00022 0.01306 0.02424
38 -0.00245 0.00185 0.00257 -0.00271 0.00292 0.00318
39 -0.00008 -0.00015 -0.00602 -0.00094 0.00214 -0.00894
40 0.00511 0.00192 0.16696 0.06989 -0.14862 -0.34036
41 -0.00162 -0.00070 -0.07423 -0.02783 0.05394 -0.01808
42 0.00108 0.00083 0.09469 0.03355 -0.06135 0.18379
43 -0.00057 -0.00174 -0.43864 -0.14531 0.25843 -0.30980
44 -0.00100 -0.00045 -0.06863 -0.02556 0.05061 0.15221
45 -0.00092 -0.00066 -0.09005 -0.03342 0.06714 0.18485
46 0.00104 0.00005 -0.10933 -0.03692 0.07441 0.50522
47 -0.00193 -0.00095 -0.14061 -0.05080 0.09577 -0.01800
48 0.00020 0.00014 -0.00952 -0.00286 0.00735 0.18417
49 -0.10938 -0.04310 -0.21402 0.06222 -0.31023 -0.02844
50 0.50519 0.35899 -0.05371 0.03354 -0.05118 0.01438
51 -0.26867 -0.19228 -0.04775 -0.00714 -0.04702 0.02159
52 0.02154 0.10714 -0.04856 0.03319 -0.04991 0.06794
53 -0.11946 -0.56295 0.07307 -0.10584 0.03784 -0.03116
54 0.07944 0.32616 0.09913 0.02984 0.13812 -0.07443
55 0.10883 -0.07946 0.08333 -0.08526 0.08890 0.00369
56 -0.57726 0.38832 -0.04990 0.29864 0.07964 -0.00602
57 0.27770 -0.17725 -0.05266 -0.12392 -0.18499 -0.03075
58 0.05849 -0.05570 -0.20280 0.23087 -0.23379 0.06897
59 -0.18990 0.22089 0.01176 -0.66582 -0.33218 0.05385
60 0.10142 -0.12399 -0.15100 0.39803 0.00493 0.05402
37 38 39 40 41 42
Frequency 1063.45 1116.48 1135.99 1148.22 1204.28 1247.47
1 -0.00207 0.00332 -0.04122 0.00701 -0.01097 0.00228
2 0.01315 0.00374 -0.08575 0.01684 -0.03159 -0.00946
3 0.04133 0.00191 0.02206 0.00112 -0.00954 -0.00242
4 0.01272 -0.00573 0.14506 -0.02679 0.05119 0.02702
5 -0.00446 -0.00526 0.09357 -0.01984 0.03468 0.01805
6 -0.03090 -0.00082 -0.01072 -0.00444 0.02498 0.00836
7 -0.00140 -0.00029 -0.02417 0.00450 -0.00899 -0.00300
8 -0.00290 0.00123 -0.01650 0.00341 -0.00340 -0.00722
9 0.00590 -0.00053 0.00360 0.00048 -0.00653 -0.00019
10 -0.01887 0.00854 -0.06279 0.00616 0.08757 0.01774
11 0.00721 0.00036 -0.02722 0.00437 0.00195 0.01246
12 0.00943 -0.00724 0.00760 -0.00112 -0.02349 0.00698
13 0.01367 -0.02130 0.05393 0.00105 -0.16714 -0.08134
14 -0.02624 -0.00111 0.00471 -0.00610 -0.00525 -0.05732
15 -0.03500 0.00715 -0.00391 -0.01076 0.04931 -0.06185
16 -0.04939 0.04008 0.01185 0.00645 -0.03471 -0.03585
17 0.04469 0.02106 -0.00392 0.00789 -0.01497 0.00875
18 0.09905 0.01983 -0.00853 0.01080 -0.01700 0.02528
19 0.01672 -0.04855 -0.00940 0.00709 0.04056 0.01085
20 -0.01675 -0.01037 -0.00940 -0.01338 0.02343 0.01548
21 -0.03863 0.00100 -0.01417 -0.02981 0.02523 0.02312
22 0.03111 0.06171 0.00095 0.01254 -0.00026 -0.01405
23 -0.00756 0.02041 0.00830 0.03509 0.00237 -0.00160
24 -0.02316 0.01326 0.01239 0.05271 0.00276 0.00528
25 -0.01444 -0.00681 -0.00717 -0.01194 0.03933 0.00543
26 0.02825 -0.02455 0.00027 -0.00957 -0.02315 0.02247
27 0.06818 -0.04421 0.00217 -0.02000 -0.05802 0.03866
28 -0.04216 -0.09025 -0.00278 -0.03877 -0.07311 0.08254
29 -0.06373 -0.06251 -0.00213 -0.01975 -0.00386 -0.00005
30 -0.11484 -0.08767 -0.00225 -0.02397 0.01994 -0.03287
31 0.01183 0.00017 -0.01930 -0.00212 0.02435 0.02976
32 0.01116 0.00436 -0.00829 0.00111 0.01046 0.01994
33 0.01020 0.00915 -0.00937 0.00392 0.01357 0.02368
34 -0.01899 -0.01370 -0.00785 -0.00266 0.00269 0.00752
35 0.00788 0.00647 0.00332 0.00235 -0.00365 -0.00281
36 0.03485 0.02611 0.01366 0.00769 -0.01222 -0.01160
37 0.02534 0.03813 0.02162 0.01434 -0.01337 -0.04505
38 0.00193 0.00710 0.00219 0.00363 -0.00244 -0.01183
39 -0.01086 -0.00673 -0.00605 -0.00049 0.00284 0.00246
40 0.11918 0.01787 -0.37227 0.07934 -0.15726 -0.06901
41 0.00726 -0.00442 0.15285 -0.02576 0.04110 0.02299
42 -0.05976 0.00326 -0.18191 0.02540 -0.03338 -0.01205
43 0.08174 -0.00465 0.20997 -0.02348 -0.01273 -0.03721
44 -0.05389 -0.00579 0.05574 -0.01574 0.02645 0.00373
45 -0.06708 -0.00743 0.09870 -0.02550 0.05375 0.01920
46 -0.17434 -0.00010 -0.14384 0.01024 -0.01067 -0.02061
47 0.00042 -0.01035 0.24046 -0.04360 0.07186 0.02630
48 -0.06158 0.00265 -0.09856 0.01303 -0.02492 -0.01961
49 -0.12511 0.49524 0.00052 -0.06343 -0.00916 0.42725
50 0.03399 0.18680 -0.00361 -0.01890 -0.01312 0.18790
51 0.07018 0.19259 -0.01898 -0.01742 0.00487 0.19995
52 0.26028 -0.39220 -0.01433 0.35860 0.19753 0.21479
53 -0.07167 0.07042 -0.00965 -0.08494 -0.00349 -0.02505
54 -0.20154 0.24412 -0.01207 -0.27452 -0.08106 -0.11303
55 0.01292 0.08084 0.01436 0.08872 0.01812 -0.04312
56 -0.04784 0.06383 0.05775 0.31922 0.03708 -0.10382
57 -0.16932 0.12811 0.12211 0.63469 0.07631 -0.20236
58 0.29544 0.03230 -0.08942 -0.30713 0.35262 -0.42385
59 0.17319 -0.01669 -0.03523 -0.13933 0.10138 -0.14993
60 0.15439 -0.03783 -0.02099 -0.10359 0.03209 -0.09073
43 44 45 46 47 48
Frequency 1310.91 1322.54 1429.42 1432.66 1442.95 1447.62
1 0.02908 0.15061 0.00331 -0.01134 -0.00467 -0.00638
2 -0.00617 -0.00088 0.00919 0.04912 0.00509 -0.00037
3 -0.00335 0.02279 -0.00140 -0.00374 0.00080 -0.05135
4 -0.00234 -0.03335 -0.00387 0.02974 0.01136 0.01429
5 0.01349 -0.03045 0.00205 0.01108 0.00813 -0.00028
6 0.01304 -0.00334 -0.00683 0.01130 0.00238 -0.01963
7 -0.00001 -0.00374 0.00162 -0.00956 -0.00066 -0.00035
8 -0.00277 0.01641 -0.00202 0.01109 -0.00299 -0.00034
9 -0.00278 -0.00523 0.00213 -0.00724 0.00002 0.00137
10 -0.02447 0.00334 -0.01785 -0.00071 0.00395 0.00077
11 -0.01104 0.00276 0.00327 -0.00353 0.00733 0.00145
12 -0.00137 0.00094 0.00663 -0.00127 0.00613 0.00061
13 0.03960 -0.00230 0.06393 -0.00454 -0.05035 -0.00232
14 0.01083 -0.00055 -0.04456 0.01460 -0.07130 -0.00156
15 0.00261 -0.00045 -0.09783 0.02652 -0.09987 -0.00048
16 0.02661 0.00246 0.03568 -0.01193 0.01229 -0.00890
17 0.01306 0.00028 0.00707 -0.00736 0.03715 -0.00119
18 0.01530 -0.00056 -0.00276 -0.00815 0.05974 0.00084
19 -0.00555 -0.00247 -0.09988 0.01085 0.05169 0.01142
20 -0.01186 -0.00119 0.02167 -0.00360 0.01332 0.00062
21 -0.01878 -0.00109 0.07595 -0.01047 0.00350 -0.00339
22 0.00826 -0.00369 0.02273 0.00076 -0.03182 -0.00072
23 0.00057 -0.00148 -0.02200 0.01125 -0.07035 -0.00153
24 -0.00269 -0.00111 -0.04709 0.01995 -0.11560 -0.00269
25 -0.02023 0.00068 0.06393 -0.00784 -0.02204 -0.01064
26 -0.00104 0.00118 0.00802 -0.00387 0.01765 -0.00212
27 0.00581 0.00179 -0.00854 -0.00417 0.04027 -0.00025
28 -0.02463 0.00512 -0.12345 0.01188 0.04846 0.01081
29 -0.02408 0.00465 0.03292 -0.00784 0.03148 0.00040
30 -0.03610 0.00689 0.10768 -0.01900 0.03956 -0.00380
31 0.13091 -0.02889 -0.00310 0.00303 0.00755 -0.00030
32 0.08008 -0.01587 0.00568 0.00140 -0.00733 -0.00039
33 0.11799 -0.02044 0.02329 0.00201 -0.02566 -0.00224
34 0.03205 -0.00575 0.00767 0.00010 -0.00714 -0.00068
35 -0.02461 0.00475 -0.00854 0.00044 0.00321 0.00036
36 -0.08482 0.01600 -0.02764 0.00105 0.01323 0.00150
37 -0.11684 0.02387 0.00333 -0.00196 -0.00567 -0.00258
38 -0.02585 0.00563 0.00196 -0.00161 -0.00191 -0.00054
39 0.01057 -0.00160 0.00192 -0.00005 -0.00005 -0.00124
40 -0.10023 -0.41288 -0.04583 -0.38155 -0.04401 0.06401
41 0.03508 0.17917 -0.00362 0.08380 0.02330 -0.31567
42 0.01590 0.09210 0.06260 0.20790 -0.00749 0.56308
43 -0.08563 -0.42397 0.07170 0.37396 0.03723 0.25420
44 -0.00392 -0.09970 -0.00318 -0.15866 -0.03554 0.40779
45 0.02683 0.04905 -0.03108 -0.33763 -0.05846 0.38115
46 -0.05210 -0.41512 -0.02397 0.00710 0.02146 -0.32308
47 0.00739 -0.07193 -0.10165 -0.64483 -0.06700 -0.08139
48 -0.04617 -0.26655 0.00549 0.13906 0.02877 -0.19265
49 -0.11841 -0.01691 0.16440 -0.00539 -0.05229 0.00865
50 -0.04087 -0.00798 0.05825 -0.00590 0.01389 0.00627
51 -0.03941 -0.00748 0.03648 -0.00609 0.04825 0.00798
52 -0.12113 -0.00761 0.22911 -0.00088 -0.22810 -0.01658
53 0.01139 -0.00054 -0.04373 -0.00166 0.07350 0.00686
54 0.06125 0.00222 -0.15440 -0.00319 0.20890 0.01719
55 0.01935 -0.00426 0.02951 -0.00642 0.02624 0.00271
56 0.05227 -0.00220 -0.03209 -0.01857 0.21348 0.01572
57 0.09531 -0.00244 -0.05591 -0.03582 0.40161 0.02737
58 0.03669 -0.00539 0.08828 -0.01811 0.10454 0.01251
59 0.02172 -0.00110 0.02499 -0.00980 0.07421 0.00642
60 0.02359 0.00025 -0.00462 -0.00778 0.08781 0.00755
49 50 51 52 53 54
Frequency 1468.96 1569.78 1592.46 1616.20 1720.49 2950.69
1 0.00832 -0.00097 -0.00021 0.00632 0.02140 0.04730
2 0.00031 -0.00110 0.00089 -0.00131 -0.01000 -0.00547
3 0.00391 -0.00225 0.00191 -0.00039 0.00700 -0.01700
4 -0.01476 0.00486 -0.00083 -0.02361 -0.12836 -0.00167
5 -0.00034 -0.00068 -0.01158 0.01458 0.16898 -0.00064
6 -0.00402 0.00942 -0.00429 -0.00244 -0.07930 -0.00122
7 0.00275 -0.00269 -0.00209 0.00818 0.06752 -0.00068
8 -0.00266 0.00455 0.00520 -0.01144 -0.11849 0.00081
9 0.00201 -0.00385 -0.00040 0.00395 0.05459 -0.00039
10 -0.01465 -0.00160 0.00124 -0.00370 0.01569 -0.00075
11 0.00375 -0.00741 -0.00152 -0.00197 -0.00267 -0.00120
12 0.00928 -0.00695 -0.00185 -0.00097 -0.00055 0.00009
13 0.07795 -0.01738 0.03503 0.06290 -0.01633 -0.00059
14 0.01179 0.04239 0.05038 0.02295 0.00667 -0.00031
15 -0.01214 0.07961 0.07237 0.01389 0.00834 0.00022
16 -0.12567 0.06237 -0.08421 -0.08782 0.01204 0.00018
17 -0.05038 -0.01119 -0.04479 -0.02912 0.00156 -0.00106
18 -0.04292 -0.04264 -0.04792 -0.01892 -0.00088 -0.00179
19 0.03423 -0.11927 0.03488 0.06994 -0.00721 -0.00109
20 0.02106 0.03218 0.02661 0.00274 0.00069 -0.00082
21 0.02424 0.10139 0.03378 -0.02107 0.00421 -0.00098
22 0.04913 0.03728 -0.03709 -0.04040 0.00200 -0.00159
23 0.01215 -0.04645 -0.06273 -0.01380 -0.00115 -0.00022
24 0.00339 -0.09635 -0.09974 -0.01070 -0.00260 0.00024
25 -0.13748 -0.04190 0.07709 0.08493 -0.00372 -0.00073
26 -0.05225 0.00747 0.05076 0.02496 -0.00041 0.00034
27 -0.04419 0.02935 0.06454 0.01413 0.00136 0.00102
28 0.05553 0.06156 -0.02275 -0.08307 0.01110 -0.00047
29 0.02946 -0.02145 -0.03145 -0.00796 -0.00223 -0.00003
30 0.03505 -0.06254 -0.05118 0.01802 -0.00783 0.00042
31 0.00781 0.06836 -0.09063 0.13263 -0.01761 -0.00021
32 0.00404 -0.00769 0.01149 -0.01178 -0.00039 -0.00012
33 0.00683 -0.06767 0.08900 -0.11541 0.00796 0.00020
34 0.00299 -0.02435 0.03017 -0.04220 0.00437 -0.00018
35 -0.00281 0.01178 -0.01191 0.01533 -0.00102 0.00011
36 -0.00879 0.04672 -0.05058 0.06697 -0.00520 0.00048
37 -0.00825 -0.02868 0.03578 -0.04740 0.00874 0.00006
38 -0.00218 -0.00526 0.00569 -0.00645 -0.00002 -0.00006
39 -0.00035 0.00606 -0.00968 0.01499 -0.00125 0.00063
40 0.00309 -0.00814 0.01075 -0.01213 -0.05537 -0.13845
41 0.01729 -0.00229 -0.00051 0.00474 0.02468 -0.37393
42 -0.02841 0.00650 -0.00492 0.00358 0.00573 -0.18589
43 -0.02461 -0.00593 -0.00142 -0.00535 0.07845 -0.05923
44 -0.02028 0.00527 -0.00359 -0.00073 -0.00609 0.31314
45 -0.01275 0.00677 -0.00260 0.00388 -0.01085 -0.27012
46 0.00985 0.00248 -0.00306 0.00173 -0.00278 -0.36461
47 0.01254 0.00088 0.00255 -0.00078 -0.02871 0.12871
48 0.00190 -0.00010 -0.00095 -0.00309 -0.00310 0.66581
49 0.30393 0.00188 0.11282 0.09406 -0.01472 -0.00857
50 0.12297 -0.03710 0.03457 0.04581 -0.00490 0.00560
51 0.10749 -0.07088 0.02179 0.04507 -0.01228 0.01346
52 0.12863 0.16711 0.01350 -0.04233 0.00544 0.00651
53 0.01153 -0.02420 0.03487 0.02725 -0.00080 0.00564
54 -0.03345 -0.10219 0.05046 0.05851 -0.00498 0.00793
55 0.07026 0.06178 -0.00856 -0.03802 0.00273 0.01110
56 0.07756 0.05099 0.07255 0.00282 0.00116 0.00110
57 0.10783 0.08218 0.14519 0.01868 -0.00015 -0.00217
58 0.28751 0.00397 -0.09980 -0.10218 -0.00050 0.00296
59 0.10753 0.02771 -0.01076 -0.04194 0.00224 -0.00374
60 0.08671 0.04405 0.01512 -0.04345 0.00102 -0.00812
55 56 57 58 59 60
Frequency 3075.46 3078.42 3096.91 3105.56 3111.16 3127.72
1 -0.00018 -0.00133 -0.00017 0.00007 0.00032 0.00820
2 0.00262 -0.02004 0.00030 0.00022 0.00033 0.08576
3 0.00837 -0.08209 0.00103 -0.00124 -0.00179 -0.02042
4 0.00035 0.00112 0.00016 0.00003 0.00015 0.00062
5 0.00035 -0.00050 0.00018 -0.00001 0.00004 0.00223
6 0.00003 -0.00193 -0.00006 -0.00005 0.00017 -0.00046
7 -0.00009 0.00050 -0.00003 -0.00002 0.00006 0.00085
8 0.00063 -0.00040 0.00015 0.00011 0.00017 -0.00001
9 -0.00025 -0.00036 -0.00019 0.00015 0.00012 0.00015
10 0.00109 0.00085 0.00029 0.00025 0.00025 -0.00063
11 0.00020 0.00037 -0.00014 0.00025 0.00063 0.00041
12 -0.00029 -0.00048 -0.00047 0.00019 0.00078 -0.00022
13 0.00212 0.00061 0.00239 -0.00004 -0.00184 -0.00022
14 0.00073 0.00015 0.00100 -0.00053 -0.00051 0.00007
15 0.00036 -0.00021 0.00082 -0.00092 -0.00023 -0.00000
16 0.01391 0.00251 0.01683 -0.00716 -0.02821 0.00014
17 -0.00940 -0.00160 -0.01300 0.00483 0.02490 -0.00012
18 -0.02244 -0.00396 -0.03020 0.01157 0.05597 -0.00039
19 -0.01999 -0.00197 -0.03206 0.01511 -0.02310 0.00014
20 -0.01785 -0.00178 -0.02620 0.01232 -0.02167 0.00020
21 -0.02443 -0.00248 -0.03513 0.01645 -0.03041 0.00025
22 -0.06736 -0.00615 0.04516 0.01222 -0.00327 0.00022
23 -0.00699 -0.00064 0.00534 -0.00006 -0.00041 0.00003
24 0.01197 0.00105 -0.00711 -0.00449 0.00030 -0.00003
25 -0.01040 -0.00061 -0.00580 -0.02904 -0.00097 0.00016
26 0.01174 0.00069 0.00595 0.02761 0.00165 -0.00019
27 0.02625 0.00150 0.01343 0.06374 0.00343 -0.00047
28 0.00204 0.00015 -0.00018 0.00113 0.00003 -0.00001
29 0.00087 -0.00009 0.00027 0.00047 -0.00021 0.00006
30 0.00090 -0.00037 0.00055 0.00043 -0.00048 -0.00002
31 0.00056 -0.00039 0.00013 -0.00040 -0.00022 -0.00008
32 0.00059 -0.00009 0.00018 0.00035 -0.00007 0.00012
33 0.00099 -0.00017 0.00032 0.00083 -0.00005 -0.00003
34 -0.00030 -0.00007 0.00000 -0.00065 -0.00010 -0.00000
35 0.00031 -0.00001 0.00015 0.00018 0.00001 0.00003
36 0.00097 -0.00002 0.00035 0.00061 0.00004 0.00002
37 0.00049 -0.00066 0.00021 -0.00046 -0.00016 -0.00008
38 0.00022 0.00002 0.00007 0.00001 0.00004 0.00055
39 0.00021 -0.00008 0.00004 0.00029 0.00017 -0.00016
40 -0.01695 0.20923 -0.00043 0.00227 0.00153 -0.20836
41 -0.04354 0.51225 -0.00184 0.00542 0.00405 -0.50838
42 -0.01919 0.22701 -0.00072 0.00231 0.00157 -0.25647
43 -0.00433 0.08117 0.00040 0.00205 0.00209 0.12527
44 0.02577 -0.36442 0.00046 -0.00847 -0.00899 -0.54408
45 -0.01872 0.27804 -0.00023 0.00697 0.00766 0.46599
46 0.03776 -0.28485 0.00746 -0.00425 -0.00831 -0.02056
47 -0.01230 0.09552 -0.00261 0.00168 0.00344 0.02243
48 -0.06337 0.48185 -0.01286 0.00756 0.01513 0.03543
49 -0.13024 -0.02229 -0.18170 0.07055 0.34535 -0.00263
50 0.10598 0.01922 0.14726 -0.05703 -0.29011 0.00211
51 0.23982 0.04260 0.33365 -0.12942 -0.65296 0.00422
52 0.21187 0.02165 0.36139 -0.16849 0.29900 -0.00257
53 0.18340 0.01845 0.30477 -0.14525 0.25792 -0.00208
54 0.25236 0.02515 0.41480 -0.19899 0.35507 -0.00298
55 0.73382 0.06782 -0.54945 -0.15339 0.02682 -0.00274
56 0.07965 0.00727 -0.06084 -0.01282 0.00118 -0.00025
57 -0.13211 -0.01242 0.09839 0.03322 -0.00713 0.00044
58 0.12384 0.00705 0.07856 0.35453 0.01670 -0.00267
59 -0.11569 -0.00704 -0.06705 -0.31853 -0.01478 0.00244
60 -0.26563 -0.01605 -0.15759 -0.73903 -0.03411 0.00541
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -267.294 || -0.062 -0.016 0.132
2 -241.970 || -0.005 0.025 -0.158
3 -213.415 || -0.090 0.093 0.397
4 -152.064 || 0.035 -0.082 0.020
5 -125.216 || -0.081 0.188 -0.079
6 79.734 || -0.029 -0.179 0.235
7 118.627 || -0.060 0.153 -0.072
8 149.828 || -0.315 -0.020 0.283
9 159.408 || 0.038 -0.101 0.040
10 225.002 || -0.202 -0.059 0.337
11 247.664 || -0.101 -0.203 -0.012
12 266.610 || 0.210 -0.068 -0.385
13 308.993 || 0.309 0.119 0.016
14 342.361 || 0.019 0.125 -0.079
15 372.081 || -0.223 -0.094 0.373
16 426.240 || 0.344 0.090 -0.069
17 523.921 || -0.389 -0.114 0.416
18 544.261 || -0.154 -0.180 0.117
19 559.266 || -0.062 0.012 0.306
20 573.289 || -0.241 -0.051 -0.166
21 576.905 || -0.272 0.103 -0.583
22 597.349 || -0.262 0.357 0.959
23 643.237 || -0.264 -0.161 0.099
24 667.509 || -0.737 -0.352 -0.093
25 730.421 || -0.292 -0.681 -0.245
26 779.222 || -0.339 -0.454 -0.772
27 788.482 || 0.253 0.041 -0.560
28 830.044 || 0.037 -0.471 0.072
29 864.415 || 0.866 0.680 0.120
30 893.248 || -0.238 0.867 -0.495
31 933.553 || 0.042 -0.158 0.179
32 975.057 || -0.053 0.254 -0.077
33 1020.834 || -0.944 -0.802 0.314
34 1027.173 || 0.583 0.114 0.009
35 1032.459 || -0.907 -0.566 0.236
36 1052.836 || -0.035 0.219 0.459
37 1063.452 || 0.627 0.243 -0.181
38 1116.482 || -0.395 -0.152 0.104
39 1135.994 || 1.997 1.226 -0.378
40 1148.216 || -0.539 -0.289 0.083
41 1204.276 || -0.646 0.006 0.481
42 1247.466 || -0.103 0.083 0.096
43 1310.912 || 1.863 1.209 0.944
44 1322.543 || -1.637 -0.624 -0.065
45 1429.421 || 0.663 0.268 0.101
46 1432.655 || 0.302 -0.298 0.126
47 1442.948 || -0.085 -0.248 -0.448
48 1447.622 || 0.066 0.010 0.202
49 1468.956 || 0.803 0.256 -0.189
50 1569.784 || 0.681 -0.102 -0.690
51 1592.463 || -1.015 0.204 1.559
52 1616.198 || 2.281 0.256 -2.009
53 1720.489 || -0.871 1.927 -1.114
54 2950.692 || -0.091 -0.143 -0.256
55 3075.464 || -0.301 -0.053 -0.064
56 3078.418 || 0.066 -0.027 -0.343
57 3096.913 || -0.248 0.071 0.228
58 3105.558 || 0.095 0.034 0.062
59 3111.163 || -0.177 -0.031 0.022
60 3127.721 || -0.050 0.184 -0.078
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -267.294 || 0.000937 0.022 0.913 0.257
2 -241.970 || 0.001104 0.025 1.077 0.303
3 -213.415 || 0.007557 0.174 7.366 2.075
4 -152.064 || 0.000362 0.008 0.353 0.100
5 -125.216 || 0.002089 0.048 2.037 0.574
6 79.734 || 0.003818 0.088 3.722 1.049
7 118.627 || 0.001389 0.032 1.354 0.381
8 149.828 || 0.007793 0.180 7.597 2.140
9 159.408 || 0.000572 0.013 0.558 0.157
10 225.002 || 0.006843 0.158 6.671 1.880
11 247.664 || 0.002237 0.052 2.180 0.614
12 266.610 || 0.008530 0.197 8.315 2.343
13 308.993 || 0.004768 0.110 4.648 1.310
14 342.361 || 0.000959 0.022 0.935 0.264
15 372.081 || 0.008568 0.198 8.353 2.353
16 426.240 || 0.005683 0.131 5.540 1.561
17 523.921 || 0.014626 0.337 14.258 4.017
18 544.261 || 0.003031 0.070 2.954 0.832
19 559.266 || 0.004226 0.098 4.120 1.161
20 573.289 || 0.003836 0.089 3.740 1.054
21 576.905 || 0.018373 0.424 17.911 5.046
22 597.349 || 0.048385 1.116 47.169 13.289
23 643.237 || 0.004579 0.106 4.464 1.258
24 667.509 || 0.029323 0.676 28.585 8.054
25 730.421 || 0.026414 0.609 25.750 7.255
26 779.222 || 0.039784 0.918 38.784 10.927
27 788.482 || 0.016453 0.380 16.040 4.519
28 830.044 || 0.009909 0.229 9.660 2.722
29 864.415 || 0.053155 1.226 51.819 14.599
30 893.248 || 0.045621 1.053 44.474 12.530
31 933.553 || 0.002555 0.059 2.490 0.702
32 975.057 || 0.003173 0.073 3.093 0.872
33 1020.834 || 0.070787 1.633 69.007 19.442
34 1027.173 || 0.015274 0.352 14.890 4.195
35 1032.459 || 0.051926 1.198 50.620 14.262
36 1052.836 || 0.011254 0.260 10.971 3.091
37 1063.452 || 0.021042 0.485 20.513 5.779
38 1116.482 || 0.008227 0.190 8.020 2.260
39 1135.994 || 0.244208 5.634 238.066 67.073
40 1148.216 || 0.016537 0.382 16.121 4.542
41 1204.276 || 0.028132 0.649 27.424 7.727
42 1247.466 || 0.001154 0.027 1.125 0.317
43 1310.912 || 0.252397 5.823 246.049 69.323
44 1322.543 || 0.133222 3.074 129.872 36.590
45 1429.421 || 0.022637 0.522 22.068 6.217
46 1432.655 || 0.008487 0.196 8.274 2.331
47 1442.948 || 0.011695 0.270 11.401 3.212
48 1447.622 || 0.001971 0.045 1.922 0.541
49 1468.956 || 0.032365 0.747 31.551 8.889
50 1569.784 || 0.041164 0.950 40.128 11.306
51 1592.463 || 0.151800 3.502 147.982 41.693
52 1616.198 || 0.403300 9.304 393.157 110.769
53 1720.489 || 0.247680 5.714 241.450 68.027
54 2950.692 || 0.004083 0.094 3.980 1.121
55 3075.464 || 0.004233 0.098 4.127 1.163
56 3078.418 || 0.005308 0.122 5.175 1.458
57 3096.913 || 0.005140 0.119 5.010 1.412
58 3105.558 || 0.000611 0.014 0.596 0.168
59 3111.163 || 0.001421 0.033 1.385 0.390
60 3127.721 || 0.001833 0.042 1.787 0.503
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:3.7955D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.75317D+01
2 9.46181D-01 4.77730D+01
3 4.00338D-01 -9.16815D-01 4.38155D+01
4 -1.54238D+01 9.24538D-01 -2.09410D+00 4.99729D+01
5 1.97776D-01 -5.55036D+00 1.01673D-01 -1.53879D+01 5.25374D+01
6 -2.24768D+00 2.27527D-01 -5.26981D+00 1.20030D+01 -1.49284D+01 2.00534D+01
7 -1.46486D+00 2.89798D+00 -1.62873D+00 -1.65954D+01 1.48211D+01 -7.61660D+00 1.31066D+01
8 1.34762D+00 -4.80755D-01 8.81945D-01 1.62107D+01 -3.26464D+01 1.27089D+01 -1.49470D+01 3.42908D+01
9 -8.86926D-01 9.35282D-01 4.86882D-01 -8.15292D+00 1.26850D+01 -1.08630D+01 7.38043D+00 -1.33536D+01 9.61125D+00
10 -1.81938D+00 -2.78145D+00 -7.40555D-01 -7.30182D+00 4.14390D-01 3.10894D-01 1.94856D+00 -1.23803D+00 3.07321D-01 2.53482D+01
11 -6.74744D-01 -1.92298D-01 -2.97005D-01 -6.96167D-01 -6.78616D+00 -3.47730D-01 -5.02172D-01 -5.42019D+00 7.57361D-01 3.58004D+00
12 -1.74202D-01 -1.87851D-01 3.88516D-01 8.27852D-02 -2.33638D-01 -3.07728D+00 3.39954D-01 1.41825D+00 8.67069D-01 -3.46929D+00
13 -3.87187D-03 3.16993D-02 1.75392D-01 -4.04307D+00 -4.83822D+00 -1.20802D+00 1.81843D-02 1.33103D+00 3.88496D-02 -1.60680D+01
14 -2.10541D-01 -2.51269D-01 1.12318D-02 -3.25461D+00 3.87209D-01 3.66399D-01 7.59535D-02 -9.28785D-02 4.41673D-02 4.96675D-01
15 -2.37308D-01 -2.37198D-01 2.66813D-01 -3.53235D-01 5.42069D-01 -1.56200D-03 7.07802D-02 -3.86071D-02 3.35765D-02 2.98295D+00
16 -2.45251D-01 -1.45623D-01 -1.96347D-02 -1.33736D-01 1.08722D+00 -8.96986D-02 2.02361D-01 -4.45467D-01 1.32012D-01 -3.74683D+00
17 -8.50963D-02 -5.75721D-02 -5.07412D-03 -9.42702D-02 6.85552D-02 4.82547D-02 7.01629D-02 -1.01692D-01 5.52963D-02 -7.79918D-01
18 -8.01381D-02 7.75254D-02 3.25555D-02 2.01155D-01 -1.19772D-02 7.83800D-02 -6.18589D-02 -6.04491D-02 7.32583D-02 -5.99510D-02
19 -4.35312D-02 4.23085D-02 4.28355D-02 -1.05284D-01 -9.61404D-02 -1.04961D-01 1.11231D-02 -1.93887D-02 1.34015D-01 1.57347D-02
20 2.01359D-02 -3.56657D-02 3.64445D-03 1.12183D-02 7.64648D-02 -2.87929D-02 7.11981D-02 -5.70259D-02 1.11722D-02 -3.13186D-01
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39 -3.23278D-03 -1.74111D-01 -1.89020D-02 6.85425D-02 -1.71303D-02 -2.01918D-01 -1.95377D-01 -1.74709D+00 -4.62410D-01 4.97870D-01
40 3.56946D-01 5.19733D-01 5.81818D-02 2.74166D-02 3.22198D-01 9.73275D-02 1.17162D-01 4.71156D-02 -3.96504D-02 -2.69622D-02
41 1.21893D-01 1.42903D-01 7.46038D-02 -8.73945D-02 8.46819D-02 -9.83317D-02 -5.18193D-02 8.87388D-02 -7.58903D-02 -2.81641D-01
42 2.13120D-01 -1.41783D-02 -3.04933D-02 -1.40982D-01 -1.84015D-01 7.11836D-03 -3.13575D-01 6.42180D-02 -1.55451D-01 -4.20718D-01
43 2.64611D-01 5.57177D-01 1.48339D-01 -3.22388D-02 3.19116D-01 1.32462D-01 2.55798D-02 -8.27611D-03 1.58245D-02 1.47838D-02
44 -1.49188D-01 1.89737D-01 1.09371D-01 -2.71111D-01 6.51037D-02 -3.39680D-02 -6.52690D-02 6.87412D-02 3.18249D-02 -1.27028D-02
45 6.12161D-02 7.88127D-02 -2.75502D-01 -1.26338D-01 -1.70037D-01 -3.36147D-01 -1.35340D-01 5.05088D-02 -2.86800D-02 -5.12056D-01
46 3.18449D-01 5.94589D-01 4.87704D-02 -9.40145D-02 3.27050D-01 -1.27807D-02 -9.05330D-02 1.56936D-01 8.94502D-02 -5.03455D-02
47 9.96674D-02 1.96218D-01 1.37896D-01 -1.49494D-01 1.54552D-01 8.43785D-02 -1.58993D-01 1.45883D-01 -1.75041D-01 -1.09559D-01
48 -8.66610D-02 1.37031D-01 -5.09670D-02 -2.44481D-01 -9.25266D-02 -5.78201D-02 -1.46276D-01 5.55486D-02 3.13678D-02 -1.51143D-01
49 5.55232D+00 -1.93971D-02 -7.67310D-01 -9.97148D-01 -4.98631D-01 -4.94674D-01 -4.99055D-01 -1.07387D+00 -3.13433D-01 -2.48427D-02
50 1.68814D+00 -4.58104D-01 8.90401D-01 -3.53451D-01 -2.80352D-01 2.33815D-01 -7.61852D-02 -4.81746D-01 3.71936D-01 -2.48400D-01
51 -1.13866D+00 -2.56653D-01 -3.14971D-01 7.30514D-01 -3.70281D-01 -1.83702D-02 4.34083D-01 -2.81042D-01 -1.49785D-01 5.33060D-01
52 -2.74215D+01 1.46145D+00 1.71500D+00 1.97124D+00 -6.42883D-01 -3.96445D-02 6.19155D-01 -6.02449D-01 2.23610D-01 8.02127D-01
53 -2.71995D+01 -1.89279D+00 -2.19212D+00 -1.71010D+00 4.73201D-01 1.07747D+00 -2.93926D-01 3.92389D-01 2.29129D-01 -9.19837D-02
54 -4.79329D+01 -4.65872D+00 -2.79379D+00 -4.28022D+00 1.16735D+00 -7.90180D-02 4.81093D-01 7.90894D-01 4.61944D-03 1.16487D-02
55 6.41149D-01 -8.77910D+01 -8.92135D+00 1.31996D+01 -4.89733D+00 -4.19841D-01 7.69889D-01 9.00524D-01 -2.33167D-01 -7.18993D-02
56 4.11425D-01 -8.85018D+00 -1.11222D+01 -1.68222D+00 -3.68413D+00 -1.07933D+00 1.73801D+00 1.69497D-01 7.66306D-01 -9.96681D-01
57 -7.40670D-01 1.33336D+01 -1.78532D+00 -1.65944D+01 -4.34695D+00 6.13267D-01 8.24828D-01 4.00279D-01 -9.23299D-01 -7.02672D-01
58 -7.20924D-03 1.60657D+00 -1.25308D+00 -3.54839D+00 -2.59660D+01 9.99516D+00 2.53090D+01 -2.12304D+00 3.09560D+00 6.67837D+00
59 -1.13457D-01 1.71232D+00 -2.09798D+00 -2.65204D+00 1.02196D+01 -2.18781D+01 -2.53787D+01 1.23666D-01 4.84901D-01 1.01573D+00
60 8.01359D-01 1.80176D+00 -1.02580D+00 -3.68570D+00 2.53606D+01 -2.54666D+01 -6.86811D+01 1.38587D+00 -3.61674D-01 -1.34054D+00
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 5.53940D+01
32 3.24950D+00 2.23005D+01
33 -1.62029D+01 8.05671D+00 4.94020D+01
34 -1.26272D+01 2.95681D+00 1.18829D+01 1.44462D+01
35 2.73915D+00 -7.43190D+00 -5.93824D+00 -2.50012D+00 4.59762D+00
36 1.13041D+01 -6.01764D+00 -2.90323D+01 -1.36351D+01 6.71222D+00 2.94090D+01
37 -2.86819D+01 -4.81417D+00 3.11241D+00 -3.58841D+00 1.34339D-01 3.56786D+00 3.17922D+01
38 -4.67827D+00 -6.42474D+00 1.41699D-01 5.84353D-01 1.60806D+00 6.21061D-02 5.10532D+00 4.41460D+00
39 3.29884D+00 1.55345D-01 -7.38122D+00 4.68569D+00 2.97367D-01 -9.78437D-01 -5.90901D+00 6.00573D-01 9.54375D+00
40 -2.17386D-01 -7.29622D-02 2.22569D-02 -4.75602D-02 -9.85235D-02 -2.50989D-01 -2.53198D-02 7.92172D-02 3.48033D-02 8.12712D+01
41 -4.84157D-01 -5.96864D-02 2.94994D-02 2.11143D-02 -1.50320D-01 -1.29755D-01 -2.17557D-01 -2.85594D-01 -2.08916D-01 8.04745D+01
42 -6.73836D-01 -9.12782D-02 -5.90241D-02 -8.83685D-02 1.67860D-01 -6.60886D-02 -3.53039D-01 -5.05394D-01 -5.44432D-01 4.06529D+01
43 -2.34851D-01 2.43690D-02 1.94041D-01 2.28082D-02 -3.42759D-02 -3.09199D-01 1.01309D-01 -1.39242D-01 2.01072D-01 -3.33510D+00
44 1.26857D-01 1.62379D-01 2.35459D-01 -1.26747D-02 1.20427D-03 2.98232D-01 2.77855D-01 -2.38593D-01 1.67645D-01 5.18953D+00
45 -6.24515D-01 1.04358D-01 3.75796D-02 -7.25447D-02 -2.47096D-01 2.63560D-01 -5.34221D-01 5.52372D-01 -7.06563D-01 1.64819D+00
46 2.90316D-01 1.62437D-01 8.08729D-02 -2.09748D-02 -1.35272D-01 -2.88026D-01 -2.54614D-01 -2.12931D-02 -3.69440D-01 -2.56059D-01
47 -2.20553D-01 7.46058D-02 8.39058D-02 4.05545D-02 2.07203D-01 -9.38159D-02 5.65207D-02 -3.75318D-02 4.06194D-02 1.24291D+01
48 -6.72969D-01 -6.15857D-02 2.74646D-01 2.54510D-01 9.48187D-02 3.43459D-01 1.95694D-01 -1.24485D-02 1.78233D-01 6.32318D+00
49 1.65850D-01 1.00534D-01 1.36133D-01 3.56416D-01 -1.15558D-01 -1.61195D-01 -2.09299D-02 -9.68634D-02 -4.47696D-02 3.31094D-01
50 3.14113D-01 1.65698D-01 2.87141D-01 -2.41644D-01 2.67062D-01 8.37866D-02 9.15009D-02 -1.70981D-02 -4.44213D-02 -2.20019D-01
51 6.18171D-01 4.61090D-01 7.36784D-01 -2.16554D-01 1.49137D-01 8.34495D-01 4.45754D-01 -2.14298D-02 -4.93110D-02 -6.45537D-03
52 -2.06176D-01 2.33850D-02 2.48420D-01 1.18116D-01 -9.95998D-02 2.00294D-01 3.57192D-01 -3.71423D-02 -4.22541D-02 -4.11281D-01
53 2.39085D-01 -6.47651D-03 2.29170D-01 -3.19164D-01 3.10618D-01 2.99708D-01 1.13220D-01 8.04397D-02 2.22524D-02 -5.55284D-01
54 5.56211D-01 2.86323D-01 3.70713D-01 -5.35053D-01 1.45122D-01 9.36416D-01 2.08883D-01 -4.60702D-02 1.43115D-01 -3.03128D-01
55 4.46230D-01 3.29537D-01 7.19998D-01 -2.73302D-01 9.15399D-02 5.20697D-01 3.69495D-01 8.46780D-02 6.28207D-02 -1.03146D-01
56 2.92369D-01 3.06766D-01 3.36676D-01 -2.78196D-01 3.21302D-02 3.27870D-01 -5.08117D-02 8.47880D-02 -5.09062D-02 -4.97326D-01
57 4.27159D-01 1.85073D-01 4.17466D-01 -6.33104D-01 1.31027D-01 2.76117D-01 -1.09302D-01 -1.46216D-01 3.88130D-02 5.64935D-03
58 -4.31633D-01 6.53402D-01 1.60747D+00 -6.96482D-01 -6.65170D-02 -3.32317D-01 3.38189D-01 5.78552D-02 -1.06287D-01 -3.05538D-01
59 7.55443D-02 -3.99362D-01 5.11468D-01 3.53586D-01 -7.90035D-01 -2.46670D-01 1.35042D-01 1.54910D-01 -3.86950D-01 -1.03848D-01
60 -1.70284D-01 4.25828D-02 -2.80809D-01 4.81787D-01 -6.20118D-02 -1.27578D+00 5.04859D-01 -2.73040D-01 -4.81087D-01 -2.30386D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 2.53019D+02
42 9.85834D+01 9.22409D+01
43 -7.77681D+00 6.82840D+00 5.75260D+01
44 -1.30172D+01 1.62592D+01 -3.60495D+01 2.12273D+02
45 -1.18040D+01 5.81123D+00 3.15012D+01 -1.38430D+02 1.60189D+02
46 -3.72366D+00 -1.02003D+01 -2.51601D+00 -1.61479D-01 -7.09651D+00 1.09762D+02
47 -2.21192D+00 -1.81837D+01 -1.15277D+01 3.23175D+00 1.72356D+01 -2.31624D+01 5.33840D+01
48 2.32526D+00 -9.03742D+00 8.61516D+00 -6.75928D+00 -1.26287D+01 -1.11325D+02 3.89891D+01 2.46560D+02
49 -1.12697D+00 -1.48545D+00 1.00120D-01 2.83078D-01 -1.15795D+00 -3.34138D-01 -4.18246D-01 2.17237D-02 1.05542D+02
50 3.21876D-01 -2.87849D-01 -1.32257D-01 3.75831D-01 1.09052D+00 -1.98396D-01 -5.76278D-01 4.97488D-01 -4.19325D+01 7.24115D+01
51 4.56135D-01 1.08661D+00 -7.25429D-02 -2.95994D-01 4.24994D-01 1.28440D-01 2.81040D-01 1.30377D-03 -1.03581D+02 9.51244D+01
52 -1.60258D+00 -1.28185D+00 -4.62527D-01 -3.77461D-01 -9.53674D-01 -4.38174D-01 -8.79163D-01 -6.33172D-02 4.32411D-01 -6.62933D-01
53 4.45146D-01 -4.06293D-01 -7.43852D-02 6.28504D-01 -4.59665D-02 -4.38467D-01 -2.12719D-02 2.98787D-01 8.69371D-01 -2.62222D+00
54 -1.01045D-01 9.65905D-01 -5.70290D-01 -1.13657D+00 2.92579D-01 -4.31879D-01 -1.93954D-02 -3.14388D-02 7.69595D-01 -3.38298D-01
55 -8.79632D-01 -5.08457D-01 -3.41494D-02 -1.32594D-01 -1.82803D-01 -1.16638D-02 -3.20380D-01 6.19911D-01 9.68186D-01 -1.54636D+00
56 6.36505D-01 2.89271D-01 1.13230D-01 8.70040D-01 -1.03100D+00 -3.20279D-01 1.09468D+00 3.72617D-01 1.16574D+00 1.27152D+00
57 6.22589D-01 1.46521D+00 -6.38177D-02 -4.01930D-01 1.48331D+00 2.04356D-01 4.35309D-01 1.02560D+00 2.90818D+00 -1.72445D-01
58 -5.05446D-01 1.02598D-01 -1.06142D-01 2.11474D-02 2.72594D-01 -1.25852D-01 5.17894D-02 1.18011D+00 1.23389D+00 -9.87942D-01
59 1.61058D-01 1.04411D+00 7.35651D-02 4.74596D-01 -1.03030D+00 -6.95998D-02 1.27770D+00 5.88738D-01 6.11533D-01 1.60013D+00
60 8.17644D-01 7.08032D-01 -1.07975D-01 3.53695D-01 1.32546D+00 -1.78574D-01 5.11856D-01 8.42006D-01 1.19241D+00 3.80044D-01
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 2.39880D+02
52 -2.29204D+00 1.43045D+02
53 -7.63249D-01 8.04398D+01 1.02223D+02
54 -3.15516D+00 1.03548D+02 1.00920D+02 1.72039D+02
55 -1.89530D+00 -3.18498D+00 -1.94039D+00 -2.78948D+00 3.19240D+02
56 -9.33434D-01 -9.67220D-01 -2.15660D+00 5.98614D-01 3.21489D+01 3.87529D+01
57 7.10259D-01 -6.56305D-01 1.08372D+00 -4.25956D-01 -4.99264D+01 3.91748D+00 5.84405D+01
58 -7.76487D-01 -2.96835D-01 -1.28751D+00 -1.27198D+00 -1.89808D+00 7.15645D-01 1.20995D+00 9.76707D+01
59 -1.23053D-01 -1.33187D-02 1.53631D+00 -4.85977D-01 1.13429D+00 -2.09377D+00 9.31730D-01 -3.86353D+01 7.61188D+01
60 1.71670D+00 8.61305D-01 3.46055D-01 1.52859D+00 2.16942D+00 1.20951D+00 -1.28059D+00 -9.82325D+01 9.39407D+01 2.49956D+02
center of mass
--------------
x = 0.00784731 y = -0.03328690 z = -0.04211719
moments of inertia (a.u.)
------------------
1665.153740418642 -656.264936474197 116.171550978082
-656.264936474197 3054.297788863783 -318.055441952032
116.171550978082 -318.055441952032 2521.737086934243
Rotational Constants
--------------------
A= 0.042876 cm-1 ( 0.061687 K)
B= 0.025114 cm-1 ( 0.036133 K)
C= 0.017500 cm-1 ( 0.025178 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 89.858 kcal/mol ( 0.143198 au)
Thermal correction to Energy = 96.176 kcal/mol ( 0.153266 au)
Thermal correction to Enthalpy = 96.768 kcal/mol ( 0.154209 au)
Total Entropy = 97.534 cal/mol-K
- Translational = 41.435 cal/mol-K (mol. weight = 179.0344)
- Rotational = 30.813 cal/mol-K (symmetry # = 1)
- Vibrational = 25.285 cal/mol-K
Cv (constant volume heat capacity) = 40.314 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 34.355 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00
1 0.00854 0.01687 0.01948 -0.02261 0.00332 0.07149
2 0.01812 0.00769 0.12365 0.02151 0.00629 -0.06881
3 0.00268 -0.07915 0.01263 0.06846 0.04977 0.06574
4 0.01088 0.01361 0.01542 -0.01583 0.00216 0.07998
5 0.04764 -0.00041 0.08204 0.00809 0.00465 -0.04785
6 0.00717 -0.06686 0.01024 0.02584 0.05484 0.03365
7 0.02641 0.00843 -0.01286 -0.00735 0.00086 0.10561
8 0.06567 -0.01450 0.07028 -0.00677 0.00026 -0.04377
9 0.02786 -0.09063 0.01663 -0.01453 0.04709 0.01412
10 -0.00981 0.01199 0.05380 -0.00819 0.00059 0.06171
11 0.05965 -0.00334 0.06456 0.00290 0.00412 -0.03897
12 -0.01858 -0.02113 -0.00120 0.04472 0.07074 0.03218
13 -0.01049 0.01500 0.05482 -0.01474 0.00172 0.05540
14 0.07613 0.00494 0.02219 0.00475 0.00795 -0.01504
15 -0.01862 -0.00368 -0.00498 0.01100 0.07749 0.00443
16 -0.02231 0.00402 0.07756 0.01195 -0.00308 0.06370
17 0.10783 -0.02267 0.00579 -0.02346 -0.00083 -0.01059
18 -0.03206 0.02624 -0.01226 0.00912 0.08813 -0.00599
19 -0.02471 0.00661 0.08178 0.00666 -0.00219 0.05640
20 0.12511 -0.01539 -0.03656 -0.02254 0.00267 0.01317
21 -0.03424 0.04693 -0.01687 -0.02195 0.09599 -0.03297
22 -0.01520 0.02023 0.06309 -0.02545 0.00354 0.04080
23 0.11065 0.01964 -0.06261 0.00671 0.01499 0.03256
24 -0.02287 0.03758 -0.01417 -0.05135 0.09317 -0.04964
25 -0.00365 0.03113 0.04084 -0.05192 0.00831 0.03237
26 0.07889 0.04706 -0.04582 0.03480 0.02370 0.02786
27 -0.00976 0.00801 -0.00698 -0.04873 0.08264 -0.03884
28 -0.00100 0.02889 0.03612 -0.04746 0.00756 0.03928
29 0.06083 0.04066 -0.00338 0.03472 0.02049 0.00419
30 -0.00730 -0.01324 -0.00223 -0.01777 0.07459 -0.01176
31 0.01098 0.04200 0.01290 -0.07892 0.01321 0.02717
32 0.02487 0.07379 0.01253 0.06804 0.03111 0.00086
33 0.00613 -0.04355 0.00513 -0.01510 0.06379 -0.00069
34 0.01604 0.05446 0.00251 -0.10760 0.01829 0.00914
35 0.01278 0.10606 -0.01371 0.09468 0.04253 0.01991
36 0.01197 -0.04438 0.00566 -0.03790 0.06388 -0.01558
37 0.01432 0.03907 0.00696 -0.07307 0.01222 0.03606
38 0.01034 0.06562 0.05118 0.06578 0.02742 -0.02106
39 0.00965 -0.06452 0.00989 0.01090 0.05592 0.02301
40 0.02379 0.02223 -0.00914 -0.03750 0.00611 0.07718
41 0.00333 0.02069 0.13112 0.03476 0.01043 -0.07078
42 0.02135 -0.11127 0.02071 0.05276 0.03864 0.06515
43 -0.00414 0.02454 0.04229 -0.03718 0.00572 0.04415
44 0.00120 0.02819 0.12379 0.04078 0.01311 -0.06569
45 -0.01433 -0.05648 0.00671 0.09558 0.05736 0.07681
46 0.00488 0.00584 0.02715 0.00259 -0.00113 0.08828
47 0.02901 -0.02090 0.14657 -0.00212 -0.00381 -0.08552
48 -0.00142 -0.07984 0.01254 0.08698 0.04922 0.07825
49 -0.02936 -0.00647 0.09145 0.03662 -0.00749 0.07599
50 0.11847 -0.04967 0.02677 -0.04587 -0.01035 -0.02600
51 -0.04050 0.03258 -0.01414 0.03210 0.09000 0.00733
52 -0.03383 -0.00197 0.09935 0.02750 -0.00594 0.06301
53 0.14972 -0.03698 -0.04906 -0.04456 -0.00420 0.01649
54 -0.04461 0.06998 -0.02248 -0.02334 0.10419 -0.04096
55 -0.01689 0.02235 0.06604 -0.02982 0.00429 0.03511
56 0.12393 0.02556 -0.09564 0.00765 0.01780 0.05112
57 -0.02435 0.05337 -0.01767 -0.07582 0.09918 -0.07074
58 0.00355 0.04197 0.02662 -0.07741 0.01286 0.01957
59 0.06648 0.07495 -0.06493 0.05831 0.03347 0.04242
60 -0.00122 0.00060 -0.00486 -0.07010 0.08037 -0.05076
7 8 9 10 11 12
P.Frequency 99.24 124.16 169.59 213.63 221.21 267.07
1 -0.02381 -0.05397 -0.04929 -0.03705 0.00321 -0.07303
2 0.03380 0.05392 0.01126 -0.03539 -0.04649 -0.12235
3 -0.02944 0.04937 0.17172 0.05439 -0.01710 -0.01504
4 -0.02328 -0.05349 -0.01163 -0.02042 -0.01680 -0.03727
5 -0.03143 0.01282 0.00969 -0.02202 -0.00972 0.00000
6 -0.04952 0.04236 -0.00913 0.00304 0.10172 -0.04473
7 -0.09406 -0.11499 0.03083 -0.02565 -0.03278 -0.02780
8 -0.08302 -0.00822 -0.00395 -0.02293 -0.01274 0.03506
9 -0.08135 0.06240 -0.08685 0.00468 0.11016 0.02283
10 0.03302 0.01039 -0.01510 -0.01501 0.00432 -0.02622
11 -0.05385 -0.02241 0.00789 -0.01088 -0.03259 0.02208
12 0.07148 -0.01134 -0.03072 -0.00922 0.03494 -0.08114
13 0.01969 0.01501 -0.01270 -0.01314 0.00174 0.00555
14 -0.01367 -0.04463 -0.00376 0.01705 -0.02069 0.00455
15 0.03423 -0.01202 -0.02574 -0.00932 -0.01208 -0.01703
16 0.03056 0.00896 -0.02608 -0.01041 -0.00614 0.02786
17 0.04203 -0.05300 -0.01144 0.08845 0.00243 -0.03430
18 -0.01205 0.00241 -0.00675 -0.06199 -0.02117 -0.00054
19 0.02396 0.00407 -0.02281 0.00087 -0.00706 0.03713
20 0.06652 -0.00260 -0.00043 0.04068 0.01609 -0.03103
21 -0.04756 0.00391 0.02050 -0.05370 -0.01263 0.00174
22 0.02052 0.01402 -0.00101 0.02665 0.00452 0.05776
23 0.04615 0.05997 0.01133 -0.07413 -0.00123 0.00744
24 -0.04130 -0.02049 0.02652 0.01187 0.00146 -0.00858
25 0.01233 0.02365 0.01656 0.02436 0.01069 0.05075
26 0.01166 0.06203 0.00643 -0.10625 -0.01030 0.02563
27 -0.00712 -0.03217 0.01423 0.04252 -0.00011 -0.01552
28 0.01841 0.02736 0.01224 0.01183 0.00348 0.04588
29 -0.00536 0.00004 -0.00543 -0.03300 -0.00463 0.02746
30 0.02878 -0.02597 -0.01324 0.02826 -0.02358 -0.00562
31 0.00942 0.04047 0.02701 0.01811 0.00690 0.01097
32 -0.00059 -0.01557 -0.01074 0.03367 0.02666 0.02934
33 0.04469 -0.02769 -0.02331 0.00477 -0.05440 0.04344
34 -0.00091 0.03538 0.04237 0.02150 0.04094 -0.04459
35 -0.04850 0.04416 -0.07402 0.12754 -0.04397 -0.01404
36 0.05228 -0.04674 -0.00082 -0.01579 -0.02067 0.02388
37 -0.00488 0.05823 0.00673 0.02407 -0.01417 0.01174
38 0.05382 -0.08453 0.06196 -0.01624 0.13503 0.05840
39 0.03064 0.00290 -0.04206 -0.00114 -0.08590 0.08271
40 -0.05599 -0.06511 -0.10313 -0.05507 0.05537 -0.02835
41 0.03433 0.07729 0.02192 -0.05929 -0.07527 -0.16686
42 -0.00689 0.00646 0.19223 0.12004 0.00014 0.04190
43 -0.01832 -0.06451 -0.13656 -0.07281 0.04521 -0.17780
44 0.02606 0.09090 0.03218 -0.07213 -0.08785 -0.16719
45 -0.03266 0.10441 0.21669 0.01897 -0.07985 -0.04209
46 -0.00475 -0.05232 0.05649 -0.00559 -0.08056 -0.07715
47 0.04812 -0.00501 -0.01740 0.00650 -0.01203 -0.13900
48 -0.02338 0.06190 0.23514 0.06367 -0.06833 -0.01291
49 0.04545 0.00565 -0.03351 -0.00776 -0.01778 0.03507
50 0.06302 -0.08932 -0.02063 0.15819 0.01008 -0.04007
51 -0.01423 0.01674 -0.00900 -0.09314 -0.02769 0.00541
52 0.02824 0.00177 -0.02961 0.00074 -0.01678 0.03347
53 0.09918 -0.01353 -0.00177 0.08253 0.02964 -0.03594
54 -0.07606 0.01676 0.02897 -0.08433 -0.01170 0.00672
55 0.01782 0.01108 -0.00166 0.03190 0.00847 0.05720
56 0.04785 0.09351 0.02381 -0.10638 -0.00049 0.01646
57 -0.05770 -0.02803 0.02472 0.01761 0.01688 -0.00814
58 0.00267 0.02712 0.02539 0.02092 0.02637 0.04059
59 -0.00618 0.10409 0.00862 -0.15633 -0.01962 0.03211
60 -0.00426 -0.05136 0.01456 0.06158 0.01019 -0.02044
13 14 15 16 17 18
P.Frequency 302.02 330.68 373.90 429.00 506.38 526.30
1 -0.04026 0.00724 -0.05150 0.02086 -0.02560 -0.03782
2 -0.04580 0.00147 -0.06501 0.01166 0.00039 0.03255
3 -0.00037 0.01045 -0.00564 0.02693 -0.02000 -0.01371
4 -0.03060 0.00307 -0.02848 0.02006 -0.02673 -0.03216
5 0.02342 -0.04181 0.03854 -0.03887 0.01482 0.01336
6 0.01076 0.01031 0.01880 -0.01949 0.07012 0.06982
7 0.00933 -0.02778 -0.01299 -0.03229 0.03514 0.05533
8 0.03158 -0.05796 0.02154 -0.04169 0.00381 0.01084
9 -0.02065 0.00803 -0.04678 0.03979 -0.02961 -0.04143
10 -0.03640 -0.01302 0.01555 0.03065 -0.00917 -0.00524
11 0.03952 -0.01036 0.03387 -0.03195 -0.00539 -0.02658
12 0.03724 0.03924 0.06782 -0.12447 0.02569 0.02659
13 -0.02026 -0.03629 0.03135 0.04065 -0.00599 -0.00469
14 0.01390 0.10717 0.02519 0.02149 -0.01270 -0.05282
15 0.04728 -0.04816 0.02757 -0.00345 -0.04410 -0.04390
16 0.04256 -0.00659 0.06157 0.03117 -0.01695 -0.01858
17 -0.02880 0.05972 0.04122 0.02822 0.02183 -0.03064
18 0.02712 -0.03357 0.02071 0.01394 -0.07690 -0.06901
19 0.03783 0.02107 0.07194 0.04114 -0.00374 -0.01040
20 -0.04464 -0.06683 0.04472 0.01566 -0.01528 -0.01472
21 -0.04559 0.02249 0.04445 0.03148 -0.00573 0.00656
22 -0.01092 0.02383 0.04697 0.02366 0.04028 0.05044
23 -0.01423 -0.08322 0.00937 0.01095 -0.00745 0.01285
24 -0.08350 0.03243 0.04776 0.02098 0.01443 0.02751
25 -0.05751 -0.01412 0.01184 0.00734 0.03805 0.04705
26 0.00656 0.05484 0.01306 0.02735 0.01639 0.05070
27 -0.04474 -0.03003 0.05062 0.00850 -0.00941 -0.00923
28 -0.04648 -0.02825 -0.00840 -0.00145 0.02230 0.02269
29 0.01931 0.13842 0.00404 0.02234 -0.03016 -0.00338
30 0.03504 -0.06276 -0.00173 0.00643 -0.00953 -0.03277
31 0.01258 0.01539 -0.03742 -0.07720 -0.02451 -0.03578
32 0.00453 0.02299 -0.03780 0.00549 -0.01351 -0.00601
33 0.02728 -0.01082 -0.06134 0.02311 0.03078 0.02660
34 0.11866 0.01482 -0.04512 0.01133 0.01148 0.00854
35 0.02232 -0.04118 -0.03197 0.01812 0.01835 0.02986
36 0.08245 0.00402 -0.07035 0.07745 0.04624 0.04874
37 0.00002 0.03153 -0.03154 -0.10153 -0.03140 -0.03915
38 -0.02646 -0.02780 -0.06725 -0.02966 0.00139 -0.02584
39 -0.06653 0.02594 -0.06364 -0.08492 0.00854 0.00423
40 -0.00461 -0.02432 0.02123 -0.01298 0.11293 -0.09440
41 -0.06992 0.01164 -0.10404 0.03100 0.15086 -0.08089
42 0.02463 0.01639 0.00628 0.00691 -0.45058 0.26636
43 -0.07357 0.03704 -0.12151 0.02410 -0.02110 0.06917
44 -0.07009 0.00439 -0.10057 0.02856 0.25504 -0.18657
45 -0.02001 0.00532 -0.03219 0.04446 0.28234 -0.30711
46 -0.05957 0.01529 -0.10435 0.05481 -0.16811 -0.08428
47 -0.04353 0.03109 -0.09673 -0.00370 -0.42252 0.39072
48 -0.01012 0.00975 -0.02683 0.04668 -0.01993 -0.11196
49 0.08365 0.00344 0.05914 0.03412 -0.04864 -0.05439
50 -0.02284 0.07044 0.04797 0.02542 -0.00401 -0.00805
51 0.04712 -0.03223 0.02240 0.01365 -0.08025 -0.09716
52 0.06568 0.03670 0.06228 0.04688 -0.03301 -0.04918
53 -0.05454 -0.12118 0.06001 0.00739 -0.04081 -0.00759
54 -0.06462 0.04993 0.04307 0.03327 0.03880 0.03573
55 -0.01647 0.03594 0.05090 0.02631 0.04325 0.05849
56 -0.02035 -0.14766 -0.00393 -0.00701 0.01494 0.00461
57 -0.10999 0.05588 0.04066 0.01274 0.04136 0.05791
58 -0.10304 -0.01794 0.04282 0.01920 0.05281 0.07476
59 0.00152 0.03520 0.01936 0.02838 0.06385 0.05120
60 -0.06499 -0.02503 0.05807 0.01358 -0.01976 0.00491
19 20 21 22 23 24
P.Frequency 548.80 568.66 575.51 597.36 643.79 670.69
1 -0.04201 -0.03320 -0.06392 -0.03009 -0.06037 -0.09016
2 0.06324 0.01024 0.01962 0.00740 0.01064 0.01334
3 -0.02191 -0.00543 -0.00820 -0.00384 -0.00696 -0.01989
4 -0.03821 -0.00460 -0.00580 -0.02737 -0.01263 -0.01774
5 -0.08513 -0.02436 -0.02250 0.03488 -0.02289 -0.02482
6 0.03622 -0.05750 -0.10963 0.11324 -0.00343 0.01656
7 0.07515 0.02937 0.05076 0.02031 0.02835 0.04237
8 -0.03615 0.03531 0.08164 -0.01508 0.00687 0.00079
9 0.01832 0.03740 0.05406 -0.05360 0.01364 0.00220
10 -0.10359 -0.00120 0.03199 0.01649 0.02709 0.06056
11 -0.00581 -0.04000 -0.07884 -0.02616 -0.02045 -0.04488
12 -0.04214 0.00082 0.04645 -0.08541 0.03409 -0.02259
13 -0.06410 0.00087 0.00732 0.06196 0.02177 0.03568
14 0.02013 -0.04022 -0.06298 -0.05652 0.08635 0.04550
15 0.03981 0.05323 0.02382 0.08207 -0.00325 -0.06661
16 0.03762 -0.01526 0.00005 -0.01182 -0.05423 0.05131
17 -0.02414 0.12298 -0.03648 0.05378 0.05268 0.01338
18 0.02060 -0.03778 0.00735 0.07713 0.08671 -0.01436
19 0.05383 0.02798 -0.02208 -0.02235 -0.05548 0.05825
20 0.02302 -0.07251 0.06540 0.04129 -0.06754 0.00801
21 -0.02934 0.03915 -0.03973 -0.01987 0.01432 0.07463
22 0.06988 0.00104 0.01509 -0.03905 -0.02245 -0.09029
23 0.03502 -0.02208 -0.05621 -0.08358 0.05241 0.04686
24 -0.02647 0.00382 0.03495 0.01518 -0.05672 -0.01233
25 0.00986 -0.03955 0.00568 -0.01449 0.09958 -0.07239
26 -0.00804 0.10205 -0.00274 0.01132 -0.08285 -0.04960
27 0.05371 -0.04647 0.00342 -0.06659 -0.06287 0.03578
28 -0.00700 0.01048 -0.01452 0.01081 0.07752 -0.05169
29 0.02137 -0.08970 0.08333 0.04800 0.01774 -0.02526
30 0.04515 0.06627 -0.04526 -0.00532 0.00653 -0.04582
31 0.01800 0.02957 -0.00763 -0.00185 -0.00116 -0.00601
32 0.00444 -0.04242 0.04633 0.02475 0.00275 -0.01743
33 -0.01338 0.00589 -0.01113 -0.00918 0.01617 -0.01958
34 -0.02667 -0.01272 0.00806 -0.00440 -0.02684 0.05074
35 -0.02221 0.00330 -0.01405 -0.01988 -0.00200 0.01490
36 -0.03487 -0.03088 0.01643 -0.01029 0.00225 -0.00431
37 0.01994 0.00972 -0.01051 0.03090 -0.01265 0.00476
38 0.00457 0.02608 -0.01962 -0.00358 -0.01928 0.02637
39 -0.01307 -0.02012 -0.01377 0.02669 -0.04504 0.06681
40 -0.15491 -0.10651 -0.13605 0.05641 -0.09726 -0.11847
41 0.14484 0.02276 0.06867 -0.00710 0.02260 0.02839
42 -0.09346 0.03300 -0.04967 -0.05195 -0.00838 -0.03702
43 0.11145 -0.04488 -0.12639 0.02199 -0.04182 -0.06084
44 0.12537 0.01100 0.08110 -0.01460 0.00509 0.00801
45 0.01075 -0.00083 0.08365 -0.04661 -0.02130 -0.03721
46 -0.07276 0.02562 0.01711 -0.16504 -0.07891 -0.14167
47 0.10355 0.04894 -0.05217 -0.00618 0.03409 0.02769
48 -0.04760 0.02059 0.05070 -0.07829 -0.02064 -0.05216
49 0.09813 0.00759 -0.00136 0.00817 -0.02162 0.02375
50 -0.00505 0.18533 -0.02850 0.09564 0.01901 -0.04845
51 0.04910 -0.05392 0.00269 0.06652 0.11924 -0.00318
52 0.06333 0.05252 -0.03693 0.02212 0.00139 0.07895
53 0.02290 -0.11497 0.11350 0.06302 -0.12070 -0.02596
54 -0.02976 0.04972 -0.06227 -0.07346 0.00978 0.07592
55 0.07460 0.00081 0.01765 -0.03463 -0.01323 -0.09372
56 0.00173 -0.04004 -0.07089 -0.08867 0.11165 -0.01258
57 -0.04365 -0.01110 0.04046 0.02963 0.01455 -0.05865
58 -0.01258 -0.06473 0.01331 -0.02956 0.08723 -0.02305
59 -0.04165 0.16221 -0.02357 0.01641 -0.10529 -0.05101
60 0.05073 -0.08703 0.01641 -0.07686 -0.05874 0.05866
25 26 27 28 29 30
P.Frequency 729.66 778.76 787.76 828.47 862.71 906.63
1 -0.03603 -0.00540 0.04283 -0.00366 0.05762 -0.00323
2 0.00087 -0.00419 0.00275 -0.00796 0.00042 0.01293
3 -0.00888 -0.00639 0.00321 0.00079 0.00787 0.00114
4 -0.00053 0.00350 0.00397 -0.00497 -0.03014 0.00204
5 -0.05143 -0.05422 0.04664 -0.03276 0.02207 -0.00132
6 -0.01378 -0.03452 -0.00854 -0.01074 -0.00504 0.00197
7 0.01254 0.00435 -0.01420 0.00333 -0.01118 0.00348
8 -0.03312 -0.03503 0.03740 -0.02319 0.03784 0.00042
9 0.02029 0.01857 -0.01255 0.01063 -0.01003 0.00042
10 0.00247 -0.03851 -0.04714 -0.01151 -0.11350 0.00054
11 0.06387 0.09649 -0.08723 0.07599 -0.06477 -0.01357
12 0.01969 0.02035 -0.00715 0.00503 0.01968 0.00116
13 0.00792 0.01961 -0.02488 0.02688 -0.01910 -0.01420
14 0.07327 -0.06205 0.02227 -0.10642 -0.00534 0.03504
15 -0.04696 0.03904 0.02291 0.04880 -0.02600 -0.01885
16 0.01661 -0.00450 -0.01783 0.00665 0.03734 0.01774
17 -0.05015 0.03487 0.02146 0.02131 0.01513 -0.06663
18 0.05642 0.00882 0.05360 -0.03172 0.00089 0.03953
19 -0.01904 0.00670 0.00174 0.01601 0.08199 0.01542
20 0.09680 -0.00196 -0.01017 -0.01479 0.06809 -0.06467
21 -0.02416 0.02844 -0.02115 0.04085 0.09018 0.03840
22 -0.01452 -0.00418 0.05491 -0.03892 -0.06379 -0.00844
23 -0.08940 0.00875 0.00769 0.03486 -0.01165 -0.00989
24 0.05249 0.00191 -0.01809 -0.01007 0.01559 0.00955
25 0.00690 0.04201 0.02619 0.01281 0.03696 0.00033
26 0.05347 -0.01826 -0.00735 -0.04100 -0.04273 0.02037
27 -0.07775 -0.04775 0.00209 -0.00503 -0.08936 -0.01768
28 0.02660 0.01413 -0.01069 -0.01539 0.02106 0.00282
29 -0.06145 -0.03805 0.03935 0.10892 -0.03225 -0.00907
30 -0.00503 -0.03196 -0.01725 -0.08165 -0.04533 0.00171
31 0.01799 -0.07287 -0.03376 0.04538 0.00925 -0.00063
32 -0.10546 0.07824 -0.13969 -0.12353 0.03301 -0.00135
33 0.03160 -0.10094 -0.03947 0.06968 0.02662 -0.00136
34 0.00968 0.08296 0.07603 -0.02282 -0.02442 -0.00066
35 0.03433 -0.02060 0.03315 0.03683 -0.00080 0.00254
36 -0.00987 -0.00751 -0.04510 -0.00144 0.02793 -0.00227
37 -0.02311 -0.05241 -0.06720 -0.00215 0.02510 -0.00132
38 0.03097 -0.01623 0.03509 0.02933 -0.00739 0.00099
39 -0.00296 0.07591 0.07162 -0.02974 -0.02132 0.00031
40 -0.11895 -0.10881 0.09693 -0.05878 0.07036 0.04351
41 0.03118 0.03884 -0.02820 0.02835 -0.00862 0.00322
42 -0.00817 -0.01083 0.03028 -0.02860 0.03103 -0.02071
43 0.00887 0.03551 -0.01084 0.03930 0.06581 -0.02113
44 0.01423 0.03224 -0.00997 0.02610 0.01068 0.00886
45 -0.00823 0.02364 0.00551 0.02644 0.02420 0.00502
46 -0.02209 0.05566 0.06692 0.01755 0.11041 -0.02526
47 0.04579 0.03220 -0.02190 0.00361 0.00598 -0.04043
48 -0.00789 0.02137 0.01910 0.01122 0.03470 -0.00372
49 0.00856 -0.02756 0.04589 -0.04483 0.00065 -0.08351
50 -0.12553 0.08647 0.02803 0.11463 -0.06287 0.53963
51 0.08791 -0.02021 0.09014 -0.10023 0.02148 -0.28236
52 0.00723 0.01834 0.02313 0.01059 0.14277 -0.08792
53 0.08481 0.01582 -0.02595 0.01692 0.05513 0.52669
54 -0.03632 0.01234 -0.01720 0.02021 0.05442 -0.30530
55 -0.01330 0.00137 0.06616 -0.02538 -0.06843 -0.04226
56 -0.07615 0.04935 0.01120 -0.03944 0.00194 0.18006
57 0.05330 0.02575 0.01589 0.02102 -0.04081 -0.07049
58 0.03418 0.09468 0.03927 0.05440 0.08426 0.04296
59 0.09053 0.03152 -0.04242 -0.11675 -0.00140 -0.05787
60 -0.08233 -0.04852 0.01844 0.04720 -0.09031 0.03552
31 32 33 34 35 36
P.Frequency 916.00 974.29 1019.58 1026.61 1033.80 1058.66
1 -0.00493 -0.00087 -0.04397 -0.01048 0.02456 0.00805
2 0.00869 -0.00193 0.07206 0.01582 -0.05275 -0.01276
3 -0.01267 -0.00329 -0.02966 -0.00164 0.01890 -0.06770
4 0.00131 -0.00406 0.11510 0.02010 -0.06857 -0.00726
5 -0.00402 -0.00209 0.04523 0.00766 -0.03032 0.01478
6 0.00469 0.00143 -0.00072 -0.00281 0.00112 0.04381
7 0.00402 -0.00037 0.01509 0.00339 -0.01007 0.00572
8 -0.00743 0.00230 -0.06124 -0.01150 0.03705 -0.00826
9 0.00287 -0.00092 0.02474 0.00464 -0.01593 -0.00260
10 0.00033 0.00317 -0.02972 -0.00898 0.05127 -0.01325
11 0.00811 -0.00504 0.00358 0.00122 0.00943 0.00491
12 -0.00373 -0.00114 0.00122 0.00064 -0.00201 0.00614
13 0.00169 -0.00382 -0.00411 0.00178 -0.00009 0.03113
14 -0.00874 0.00619 -0.01194 -0.00813 -0.00595 -0.02016
15 0.00867 0.00075 -0.00021 0.00495 -0.02019 -0.04250
16 -0.00615 0.02111 -0.04107 0.00176 -0.06387 -0.04858
17 0.05407 -0.04589 -0.00535 0.00311 0.00790 0.03637
18 -0.03895 0.01906 0.01133 -0.00496 0.04388 0.08961
19 0.00443 -0.01091 0.02281 -0.00057 0.02086 0.00632
20 -0.03796 0.05806 0.03639 0.01125 0.03845 -0.01673
21 0.00925 -0.03619 0.05274 -0.00322 0.06360 -0.03304
22 0.01244 -0.00423 0.07271 0.00379 0.11819 0.03194
23 -0.06334 -0.03337 0.00236 -0.03222 -0.00989 -0.00363
24 0.03897 0.02465 -0.02507 0.01571 -0.03652 -0.02036
25 0.00419 0.00666 -0.01226 -0.01559 -0.03704 -0.01543
26 -0.02943 -0.03421 -0.03845 0.08095 -0.01846 0.03121
27 0.02582 0.01825 -0.03790 -0.04436 -0.03741 0.06757
28 -0.00823 -0.00423 -0.03304 -0.00174 -0.04069 -0.02844
29 0.02723 0.01340 -0.00300 -0.01466 -0.00989 -0.05270
30 -0.00829 -0.00514 -0.00162 0.00546 -0.00464 -0.09635
31 0.00311 0.00127 -0.00105 -0.00127 0.00375 -0.00435
32 -0.01537 -0.00665 -0.00228 0.00977 0.00260 0.00586
33 0.00525 0.00308 0.00521 -0.00380 0.00604 0.00714
34 0.00104 -0.00035 -0.00403 -0.00135 0.00062 -0.01959
35 0.00162 -0.00018 0.00073 0.00132 0.00110 0.00778
36 -0.00039 0.00015 0.00487 -0.00028 0.00004 0.03618
37 -0.00180 -0.00033 0.01287 0.00224 0.01124 0.03117
38 0.00441 0.00165 0.00321 -0.00204 0.00354 0.00285
39 -0.00148 -0.00074 -0.00630 -0.00014 0.00308 -0.01229
40 -0.02027 -0.00816 0.13173 0.05275 -0.12525 -0.21067
41 -0.00870 -0.00419 -0.07552 -0.01343 0.05975 -0.00010
42 0.03570 0.00964 0.10765 0.00275 -0.08229 0.10705
43 -0.02606 0.00695 -0.45592 -0.08065 0.31160 -0.17562
44 -0.00409 -0.00123 -0.05872 -0.00876 0.04343 0.09168
45 -0.01319 -0.00159 -0.07635 -0.01500 0.05380 0.11571
46 0.01642 0.01301 -0.07658 -0.03241 0.03972 0.30850
47 0.02041 0.01021 -0.12810 -0.04149 0.09945 -0.01308
48 -0.00132 0.00179 0.00013 -0.00249 -0.00380 0.11626
49 0.08937 -0.03919 -0.21637 0.00964 -0.29592 -0.10069
50 -0.35389 0.44329 -0.03453 -0.04298 -0.04205 0.05363
51 0.19061 -0.22986 -0.06130 0.01986 -0.04775 0.05649
52 -0.03383 0.10421 -0.06539 0.03691 -0.08376 0.21262
53 0.22834 -0.50361 0.04354 -0.17128 0.07523 -0.05644
54 -0.15334 0.27686 0.13238 0.09798 0.14205 -0.17551
55 -0.12539 -0.08665 0.08360 -0.06163 0.09851 0.01614
56 0.63310 0.40123 -0.03236 0.28669 0.06484 -0.08656
57 -0.30740 -0.17056 -0.02808 -0.15535 -0.15031 -0.17641
58 -0.05093 -0.03479 -0.20382 0.17629 -0.27615 0.20241
59 0.19849 0.22789 0.00680 -0.70993 -0.17965 0.10649
60 -0.09768 -0.11342 -0.15573 0.38793 -0.09047 0.13805
37 38 39 40 41 42
P.Frequency 1065.44 1124.09 1141.74 1146.64 1204.26 1214.53
1 -0.01330 0.00358 -0.02781 -0.03983 -0.00952 -0.00478
2 0.02611 0.00296 -0.04766 -0.06629 -0.02870 -0.01777
3 0.09823 0.00179 0.01003 0.01186 -0.01006 -0.00330
4 0.02901 -0.00490 0.08111 0.11885 0.04343 0.04146
5 -0.01330 -0.00511 0.05347 0.08020 0.02989 0.02651
6 -0.07352 -0.00042 -0.00635 -0.00240 0.02340 0.00776
7 -0.00521 -0.00024 -0.01409 -0.02032 -0.00795 -0.00499
8 -0.00046 0.00089 -0.00759 -0.01235 -0.00153 -0.00860
9 0.01068 -0.00040 0.00147 0.00176 -0.00675 -0.00120
10 -0.01397 0.00595 -0.04149 -0.04531 0.08114 0.03815
11 0.00681 -0.00015 -0.01735 -0.01978 -0.00091 0.01297
12 0.00828 -0.00734 0.00365 0.00636 -0.02451 0.00126
13 -0.00490 -0.01842 0.04908 0.03420 -0.14506 -0.11177
14 -0.01805 -0.00017 0.00390 0.00641 0.00665 -0.05433
15 -0.01221 0.00866 -0.00716 0.00249 0.06150 -0.04536
16 -0.03099 0.04693 0.01462 0.00383 -0.02172 -0.05147
17 0.02753 0.02388 0.00209 -0.00853 -0.01397 -0.00211
18 0.05654 0.02084 0.00097 -0.01189 -0.01975 0.01218
19 0.01598 -0.05151 0.00695 -0.01792 0.04013 0.01240
20 -0.00590 -0.01455 -0.01870 0.00376 0.01805 0.02201
21 -0.01940 -0.00504 -0.03726 0.01702 0.01634 0.03288
22 0.02267 0.05784 0.00414 -0.00449 0.00151 -0.00768
23 -0.00566 0.02707 0.02339 -0.01632 -0.00143 0.01039
24 -0.01544 0.02599 0.03639 -0.02270 -0.00482 0.02294
25 -0.00801 -0.00478 -0.01643 0.00496 0.03578 0.02097
26 0.00953 -0.02146 -0.00558 0.00691 -0.02565 0.01303
27 0.03572 -0.04018 -0.01054 0.01501 -0.06131 0.01512
28 -0.03174 -0.09266 -0.02838 0.02542 -0.08581 0.05344
29 -0.03995 -0.06321 -0.01066 0.01035 -0.00423 -0.00164
30 -0.07064 -0.08789 -0.00847 0.01085 0.02596 -0.02519
31 0.01700 -0.00130 -0.01697 -0.01291 0.01956 0.02678
32 0.00857 0.00481 -0.00648 -0.00681 0.00741 0.01590
33 0.00737 0.01107 -0.00516 -0.01022 0.01144 0.01490
34 -0.00914 -0.01512 -0.00831 -0.00324 0.00047 0.00866
35 0.00404 0.00747 0.00311 0.00116 -0.00361 -0.00183
36 0.01664 0.02868 0.01350 0.00612 -0.01056 -0.00835
37 0.00936 0.04140 0.02587 0.00607 -0.00499 -0.03736
38 0.00079 0.00759 0.00430 -0.00046 -0.00048 -0.01009
39 -0.00479 -0.00712 -0.00479 -0.00364 0.00208 0.00216
40 0.31672 0.00494 -0.24594 -0.32281 -0.15404 -0.05612
41 0.00369 -0.00061 0.09746 0.12922 0.03944 0.02146
42 -0.15339 0.00434 -0.10424 -0.14935 -0.02554 -0.03231
43 0.22274 -0.00961 0.14417 0.18921 -0.00993 -0.00570
44 -0.13653 -0.00545 0.04281 0.05741 0.02568 0.01608
45 -0.17186 -0.00489 0.05865 0.08032 0.04991 0.03407
46 -0.45600 0.01137 -0.04746 -0.09244 0.01128 -0.08018
47 0.00775 -0.00977 0.14009 0.18864 0.06392 0.03336
48 -0.17037 0.00676 -0.03801 -0.06550 -0.01433 -0.04933
49 -0.09445 0.50411 -0.14047 0.10353 -0.09745 0.39828
50 -0.01084 0.18120 -0.05096 0.04852 -0.06511 0.17102
51 0.04771 0.19680 -0.06126 0.01237 -0.02672 0.17755
52 0.15102 -0.33744 0.25187 -0.27836 0.11887 0.31997
53 -0.04463 0.05680 -0.05703 0.07468 0.00299 -0.04050
54 -0.10183 0.19576 -0.21667 0.18241 -0.03097 -0.17453
55 0.01250 0.08501 0.06545 -0.05583 0.02439 -0.02470
56 -0.01239 0.09888 0.28136 -0.17212 0.04305 -0.07554
57 -0.09399 0.19917 0.52955 -0.39218 0.10052 -0.13034
58 0.19929 0.01049 -0.21364 0.11856 0.46624 -0.37638
59 0.14784 -0.02653 -0.10151 0.05720 0.13638 -0.14870
60 0.07566 -0.04157 -0.05942 0.04421 0.06930 -0.10808
43 44 45 46 47 48
P.Frequency 1310.05 1325.02 1429.27 1434.53 1442.39 1454.16
1 0.01787 0.14944 0.00500 -0.00270 -0.01665 -0.00877
2 -0.00561 0.00196 -0.00325 0.00310 0.04869 -0.00417
3 -0.00508 0.02141 -0.01068 0.00896 -0.00883 -0.04719
4 0.00380 -0.02801 -0.01254 0.00743 0.02843 0.01528
5 0.01727 -0.02705 -0.00145 0.00615 0.00986 0.00078
6 0.01403 -0.00208 -0.01355 0.00221 0.00711 -0.01540
7 -0.00070 -0.00612 0.00457 0.00029 -0.00779 -0.00044
8 -0.00398 0.01770 -0.00384 -0.00424 0.00860 -0.00152
9 -0.00283 -0.00665 0.00393 0.00083 -0.00552 0.00161
10 -0.02410 -0.00046 -0.01848 0.00036 -0.00322 0.00390
11 -0.01029 0.00120 0.00111 0.00895 -0.00230 0.00182
12 -0.00089 0.00082 0.00435 0.00756 0.00062 0.00004
13 0.03223 0.00168 0.08431 -0.03844 0.00436 -0.02670
14 0.00501 -0.00061 -0.01814 -0.08674 0.00111 -0.01227
15 -0.00426 -0.00221 -0.06181 -0.12963 0.00114 -0.00878
16 0.02633 0.00609 0.02166 0.03649 -0.00884 0.00385
17 0.01559 0.00185 -0.00839 0.04353 -0.00519 0.01237
18 0.01950 0.00156 -0.02387 0.06072 -0.00706 0.01977
19 -0.00432 -0.00508 -0.10323 0.00915 -0.00448 0.02911
20 -0.01068 -0.00130 0.01660 0.01861 0.00237 -0.00164
21 -0.01695 -0.00057 0.06824 0.02937 0.00553 -0.01390
22 0.00586 -0.00533 0.03341 -0.02585 0.00373 -0.01386
23 -0.00161 -0.00283 -0.00025 -0.07399 0.00262 -0.01393
24 -0.00523 -0.00230 -0.01249 -0.12335 0.00335 -0.02065
25 -0.02013 0.00123 0.06024 0.01153 0.00286 -0.01459
26 0.00183 0.00197 -0.00159 0.02524 -0.00180 0.00471
27 0.01083 0.00245 -0.02465 0.04189 -0.00477 0.01305
28 -0.01628 0.00281 -0.13218 0.00655 -0.01007 0.03253
29 -0.02378 0.00282 0.02301 0.03916 0.00103 0.00117
30 -0.03902 0.00415 0.09279 0.06967 0.00541 -0.01078
31 0.13382 -0.02002 -0.00211 0.00007 0.00162 0.00244
32 0.08228 -0.01049 0.00679 -0.00506 0.00167 -0.00320
33 0.12097 -0.01324 0.02540 -0.01247 0.00502 -0.01300
34 0.03238 -0.00288 0.00919 -0.00445 0.00148 -0.00520
35 -0.02486 0.00306 -0.00906 0.00041 -0.00115 0.00316
36 -0.08600 0.00980 -0.02923 0.00328 -0.00419 0.01139
37 -0.12092 0.01563 0.00402 -0.00119 -0.00132 -0.00323
38 -0.02697 0.00395 0.00243 -0.00067 -0.00146 -0.00100
39 0.01059 -0.00100 0.00161 0.00022 0.00030 -0.00107
40 -0.09060 -0.45001 0.06834 -0.03221 -0.32833 0.07334
41 0.02887 0.18926 -0.08357 0.06079 0.02991 -0.30529
42 0.00734 0.09143 0.11870 -0.09571 0.27436 0.52334
43 -0.04868 -0.38630 0.03511 -0.02056 0.41551 0.21350
44 0.00104 -0.09805 0.11236 -0.08420 -0.12398 0.40580
45 0.01729 0.03423 0.12522 -0.09479 -0.31452 0.39411
46 -0.02453 -0.43823 -0.08801 0.07420 -0.00417 -0.28869
47 0.01027 -0.09057 0.03274 -0.01351 -0.66793 -0.02813
48 -0.02673 -0.26909 -0.06542 0.04969 0.13690 -0.18202
49 -0.07748 -0.02113 0.14505 0.03048 0.02987 -0.04520
50 -0.01928 -0.00489 0.04374 0.04182 0.00816 -0.00634
51 -0.02005 -0.01235 0.00786 0.07237 0.00689 0.00437
52 -0.11398 -0.01251 0.27268 -0.12686 0.03837 -0.11335
53 0.01397 -0.00451 -0.05582 0.05320 -0.00961 0.02707
54 0.05715 0.00055 -0.19636 0.13217 -0.02377 0.08985
55 0.01307 -0.00873 0.02930 0.02268 0.00153 0.00138
56 0.04541 0.00377 -0.07518 0.16587 -0.01457 0.05201
57 0.07211 -0.00528 -0.13007 0.30414 -0.02034 0.11121
58 0.00751 -0.00509 0.08967 0.08137 0.00801 0.00807
59 0.01270 -0.00519 0.01567 0.06271 0.00076 0.00862
60 0.02036 0.00421 -0.02164 0.07012 -0.00222 0.02260
49 50 51 52 53 54
P.Frequency 1469.77 1570.20 1593.56 1616.50 1720.58 2943.50
1 0.00859 -0.00109 -0.00066 0.00637 0.02167 0.04761
2 -0.00058 -0.00111 0.00082 -0.00127 -0.01005 -0.00391
3 0.00162 -0.00210 0.00176 -0.00029 0.00698 -0.01614
4 -0.01306 0.00434 0.00030 -0.02335 -0.12849 -0.00145
5 0.00042 -0.00005 -0.01225 0.01370 0.16897 -0.00041
6 -0.00515 0.00904 -0.00411 -0.00268 -0.07933 -0.00107
7 0.00299 -0.00224 -0.00246 0.00790 0.06739 -0.00038
8 -0.00339 0.00414 0.00563 -0.01108 -0.11846 0.00078
9 0.00227 -0.00370 -0.00037 0.00374 0.05460 -0.00038
10 -0.01316 -0.00143 0.00132 -0.00377 0.01562 -0.00065
11 0.00484 -0.00737 -0.00122 -0.00192 -0.00264 -0.00123
12 0.00965 -0.00698 -0.00159 -0.00094 -0.00055 0.00005
13 0.06866 -0.01614 0.03228 0.06364 -0.01659 -0.00012
14 0.00522 0.04281 0.04896 0.02384 0.00660 -0.00018
15 -0.01894 0.07981 0.07122 0.01520 0.00825 0.00018
16 -0.12178 0.06095 -0.08133 -0.09289 0.01185 0.00026
17 -0.04501 -0.01200 -0.04310 -0.02996 0.00182 -0.00097
18 -0.03493 -0.04353 -0.04606 -0.01849 -0.00035 -0.00179
19 0.04105 -0.11846 0.03339 0.07534 -0.00667 0.00117
20 0.02090 0.03251 0.02643 0.00410 0.00054 0.00107
21 0.02174 0.10165 0.03410 -0.02066 0.00368 0.00135
22 0.04657 0.03720 -0.03531 -0.04313 0.00119 0.00319
23 0.00727 -0.04713 -0.06160 -0.01760 -0.00129 0.00036
24 -0.00439 -0.09762 -0.09831 -0.01655 -0.00258 -0.00072
25 -0.14318 -0.04005 0.07151 0.08590 -0.00353 0.00003
26 -0.05063 0.00800 0.04944 0.02730 -0.00013 -0.00031
27 -0.03883 0.02972 0.06420 0.01808 0.00181 -0.00075
28 0.06560 0.05989 -0.01774 -0.08212 0.01095 -0.00014
29 0.03167 -0.02154 -0.03057 -0.00838 -0.00230 0.00005
30 0.03578 -0.06206 -0.05150 0.01679 -0.00786 0.00025
31 0.00831 0.06911 -0.09706 0.12864 -0.01764 -0.00004
32 0.00380 -0.00769 0.01233 -0.01104 -0.00046 -0.00004
33 0.00558 -0.06810 0.09505 -0.11095 0.00795 0.00016
34 0.00162 -0.02439 0.03183 -0.04043 0.00433 0.00018
35 -0.00205 0.01179 -0.01246 0.01492 -0.00108 0.00019
36 -0.00621 0.04676 -0.05334 0.06474 -0.00513 0.00035
37 -0.00848 -0.02870 0.03807 -0.04548 0.00865 0.00041
38 -0.00242 -0.00526 0.00605 -0.00620 -0.00006 -0.00001
39 -0.00056 0.00609 -0.01030 0.01441 -0.00123 0.00058
40 0.00035 -0.00575 0.01034 -0.00940 -0.05792 -0.13872
41 0.00509 0.00010 -0.00725 0.00854 0.02622 -0.38782
42 0.00092 0.00257 0.00587 -0.00608 0.00522 -0.19235
43 -0.02224 -0.00375 -0.00154 -0.00542 0.07476 -0.05332
44 0.00067 0.00084 0.00861 -0.00729 -0.00751 0.31262
45 0.01280 0.00194 0.01140 -0.00360 -0.01140 -0.26628
46 -0.00491 0.00713 -0.00419 -0.00152 -0.00670 -0.35601
47 0.01213 -0.00243 0.00894 -0.00160 -0.02848 0.12906
48 -0.01251 0.00252 -0.00423 -0.00333 -0.00546 0.66183
49 0.29829 0.00313 0.11742 0.09398 -0.01885 -0.00378
50 0.11949 -0.03683 0.03558 0.04597 -0.00518 0.00791
51 0.11686 -0.07021 0.02453 0.04631 -0.01425 0.01417
52 0.09116 0.16875 0.01236 -0.06247 -0.00018 -0.01008
53 0.02122 -0.02291 0.03461 0.03249 0.00160 -0.01062
54 0.00036 -0.10209 0.05106 0.07659 -0.00205 -0.01872
55 0.07535 0.06215 -0.00636 -0.03595 0.00273 -0.03366
56 0.09599 0.05302 0.07278 0.01871 0.00327 -0.00108
57 0.15009 0.08548 0.14506 0.04997 0.00195 0.00558
58 0.29947 0.00558 -0.09262 -0.09089 -0.00200 0.00110
59 0.11421 0.02962 -0.00823 -0.03700 0.00092 0.00570
60 0.09643 0.04393 0.01761 -0.03698 0.00071 0.00685
55 56 57 58 59 60
P.Frequency 3065.81 3078.70 3096.32 3106.93 3111.02 3130.94
1 0.00177 0.00082 -0.00094 -0.00041 0.00052 0.00780
2 -0.00783 0.01812 -0.00396 -0.00236 -0.00766 0.08514
3 -0.01021 0.07925 -0.00956 0.00864 0.01795 -0.01702
4 0.00043 -0.00100 -0.00004 0.00003 -0.00002 0.00066
5 -0.00024 0.00052 -0.00003 -0.00002 -0.00030 0.00194
6 -0.00056 0.00129 -0.00027 0.00014 0.00040 -0.00035
7 -0.00019 -0.00045 -0.00004 -0.00013 -0.00019 0.00089
8 0.00053 0.00038 -0.00024 0.00031 0.00045 -0.00010
9 -0.00051 0.00015 -0.00016 0.00004 0.00005 0.00030
10 0.00118 -0.00047 0.00001 0.00037 0.00027 -0.00056
11 0.00011 -0.00038 -0.00017 0.00003 0.00056 0.00035
12 -0.00051 0.00020 -0.00046 0.00001 0.00091 -0.00013
13 0.00224 0.00039 0.00176 0.00081 -0.00213 -0.00065
14 0.00079 0.00027 0.00093 -0.00040 -0.00091 -0.00014
15 0.00059 0.00047 0.00099 -0.00104 -0.00081 -0.00015
16 0.01505 0.00893 0.01073 0.00418 -0.02955 -0.00284
17 -0.01016 -0.00750 -0.00824 -0.00463 0.02545 0.00240
18 -0.02417 -0.01694 -0.01932 -0.00981 0.05762 0.00512
19 -0.02799 -0.00599 -0.03028 0.01446 -0.01566 -0.00372
20 -0.02466 -0.00459 -0.02492 0.01256 -0.01513 -0.00334
21 -0.03360 -0.00598 -0.03356 0.01716 -0.02154 -0.00447
22 -0.05993 -0.00140 0.05512 0.01030 -0.00204 -0.00224
23 -0.00609 0.00029 0.00640 -0.00010 -0.00060 -0.00045
24 0.01086 0.00098 -0.00889 -0.00390 -0.00052 0.00033
25 -0.00829 0.00317 -0.00246 -0.02894 -0.00737 -0.00297
26 0.00976 -0.00265 0.00245 0.02737 0.00768 0.00282
27 0.02174 -0.00631 0.00542 0.06323 0.01741 0.00661
28 0.00164 -0.00010 -0.00058 0.00110 0.00016 0.00010
29 0.00064 0.00019 -0.00001 0.00061 -0.00011 0.00009
30 0.00076 0.00057 0.00012 0.00069 -0.00026 0.00008
31 0.00032 0.00105 -0.00012 -0.00035 -0.00014 0.00001
32 0.00042 0.00015 0.00002 0.00036 -0.00008 0.00005
33 0.00090 -0.00007 0.00014 0.00074 -0.00004 0.00001
34 -0.00055 -0.00014 -0.00020 -0.00042 -0.00002 -0.00005
35 0.00023 0.00007 0.00010 0.00015 -0.00005 -0.00002
36 0.00101 0.00014 0.00032 0.00037 -0.00008 0.00012
37 0.00032 0.00050 0.00000 -0.00034 -0.00012 -0.00013
38 0.00005 0.00001 -0.00007 0.00004 -0.00005 0.00046
39 0.00014 0.00006 -0.00001 0.00022 0.00016 -0.00006
40 0.03195 -0.19613 0.02911 -0.00624 -0.01546 -0.20988
41 0.08058 -0.48059 0.07622 -0.01835 -0.04208 -0.51956
42 0.03678 -0.21268 0.03607 -0.00763 -0.01864 -0.25834
43 -0.00074 -0.07921 0.00700 -0.01247 -0.03433 0.12377
44 -0.00679 0.35261 -0.03999 0.05690 0.14883 -0.53034
45 -0.00074 -0.27260 0.03067 -0.04717 -0.12611 0.44917
46 -0.05072 0.28053 -0.03187 0.03083 0.04764 -0.00605
47 0.01354 -0.09462 0.00949 -0.01236 -0.01999 0.01496
48 0.08527 -0.47713 0.05087 -0.05221 -0.08278 0.01330
49 -0.14142 -0.09838 -0.11653 -0.06093 0.35227 0.03332
50 0.11032 0.08390 0.09411 0.04875 -0.29975 -0.02801
51 0.25401 0.19063 0.21310 0.11191 -0.67328 -0.06419
52 0.30081 0.06219 0.34757 -0.17530 0.20842 0.04435
53 0.26021 0.04885 0.29523 -0.15409 0.18161 0.03464
54 0.35765 0.06426 0.40114 -0.21122 0.24977 0.05079
55 0.64204 0.00967 -0.66163 -0.13392 0.01539 0.02137
56 0.06705 -0.00073 -0.07387 -0.01014 0.00277 -0.00138
57 -0.11898 -0.00925 0.11557 0.02994 -0.00194 -0.00273
58 0.09615 -0.03989 0.03476 0.35223 0.09640 0.03670
59 -0.09458 0.03236 -0.02950 -0.31658 -0.08501 -0.03506
60 -0.21482 0.07393 -0.06945 -0.73688 -0.19959 -0.07459
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.087 0.064 -0.135
2 0.000 || -0.065 -0.174 0.060
3 0.000 || 0.053 -0.017 0.010
4 0.000 || 0.123 -0.135 0.133
5 0.000 || -0.008 -0.099 -0.087
6 0.000 || 0.032 -0.042 0.011
7 99.241 || 0.059 0.076 -0.283
8 124.157 || -0.157 0.099 0.212
9 169.587 || -0.270 0.012 0.405
10 213.625 || -0.140 -0.210 0.100
11 221.212 || -0.138 -0.071 0.412
12 267.070 || 0.082 -0.163 -0.302
13 302.016 || -0.379 -0.129 0.146
14 330.680 || -0.015 0.094 -0.101
15 373.901 || -0.218 -0.090 0.314
16 429.000 || 0.330 0.083 -0.039
17 506.377 || -0.177 -0.146 0.214
18 526.305 || -0.247 0.044 0.303
19 548.797 || -0.258 -0.186 0.366
20 568.659 || -0.176 -0.081 -0.175
21 575.514 || -0.281 0.052 -0.661
22 597.357 || -0.238 0.378 0.918
23 643.788 || -0.234 -0.142 0.134
24 670.686 || -0.762 -0.359 -0.014
25 729.657 || -0.296 -0.688 -0.211
26 778.762 || -0.328 -0.467 -0.831
27 787.759 || 0.316 0.105 -0.489
28 828.474 || 0.027 -0.524 0.082
29 862.712 || 0.892 0.634 0.138
30 906.626 || -0.177 0.739 -0.407
31 916.004 || -0.126 0.346 -0.266
32 974.286 || -0.118 0.322 -0.103
33 1019.577 || -0.933 -0.822 0.256
34 1026.605 || 0.404 -0.114 0.105
35 1033.796 || -1.065 -0.588 0.181
36 1058.657 || 0.210 0.219 0.273
37 1065.435 || 0.686 0.177 -0.459
38 1124.095 || -0.397 -0.150 0.119
39 1141.738 || 1.104 0.696 -0.183
40 1146.638 || 1.714 1.046 -0.344
41 1204.261 || -0.579 -0.014 0.488
42 1214.530 || -0.278 0.042 0.090
43 1310.052 || 1.963 1.251 0.951
44 1325.021 || -1.425 -0.529 0.001
45 1429.267 || 0.718 0.427 0.185
46 1434.529 || -0.076 -0.166 -0.363
47 1442.393 || 0.444 -0.260 0.138
48 1454.163 || -0.097 -0.082 0.075
49 1469.770 || 0.732 0.219 -0.209
50 1570.204 || 0.703 -0.091 -0.705
51 1593.557 || -1.123 0.195 1.660
52 1616.496 || 2.231 0.255 -1.943
53 1720.584 || -0.880 1.927 -1.117
54 2943.497 || -0.060 -0.129 -0.248
55 3065.811 || -0.245 -0.091 -0.177
56 3078.700 || -0.027 0.016 0.274
57 3096.322 || 0.292 -0.064 -0.238
58 3106.933 || 0.055 0.046 0.061
59 3111.022 || -0.217 -0.057 0.100
60 3130.942 || -0.089 0.165 -0.075
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.001296 0.030 1.264 0.356
2 0.000 || 0.001656 0.038 1.615 0.455
3 0.000 || 0.000138 0.003 0.135 0.038
4 0.000 || 0.002222 0.051 2.167 0.610
5 0.000 || 0.000760 0.018 0.741 0.209
6 0.000 || 0.000126 0.003 0.123 0.035
7 99.241 || 0.003883 0.090 3.786 1.067
8 124.157 || 0.003453 0.080 3.366 0.948
9 169.587 || 0.010289 0.237 10.030 2.826
10 213.625 || 0.003201 0.074 3.120 0.879
11 221.212 || 0.008397 0.194 8.185 2.306
12 267.070 || 0.005387 0.124 5.252 1.480
13 302.016 || 0.007867 0.182 7.670 2.161
14 330.680 || 0.000837 0.019 0.816 0.230
15 373.901 || 0.006692 0.154 6.523 1.838
16 429.000 || 0.005093 0.117 4.965 1.399
17 506.377 || 0.004278 0.099 4.170 1.175
18 526.305 || 0.006715 0.155 6.546 1.844
19 548.797 || 0.010164 0.234 9.908 2.792
20 568.659 || 0.002958 0.068 2.884 0.812
21 575.514 || 0.022454 0.518 21.889 6.167
22 597.357 || 0.045213 1.043 44.076 12.418
23 643.788 || 0.004023 0.093 3.922 1.105
24 670.686 || 0.030769 0.710 29.995 8.451
25 729.657 || 0.026246 0.606 25.586 7.209
26 778.762 || 0.044027 1.016 42.920 12.092
27 787.759 || 0.015185 0.350 14.803 4.171
28 828.474 || 0.012212 0.282 11.905 3.354
29 862.712 || 0.052686 1.216 51.361 14.471
30 906.626 || 0.032191 0.743 31.382 8.842
31 916.004 || 0.008948 0.206 8.723 2.458
32 974.286 || 0.005559 0.128 5.419 1.527
33 1019.577 || 0.069831 1.611 68.074 19.179
34 1026.605 || 0.008137 0.188 7.932 2.235
35 1033.796 || 0.065606 1.514 63.956 18.019
36 1058.657 || 0.007233 0.167 7.051 1.987
37 1065.435 || 0.030854 0.712 30.078 8.474
38 1124.095 || 0.008440 0.195 8.228 2.318
39 1141.738 || 0.075258 1.736 73.365 20.670
40 1146.638 || 0.179888 4.150 175.363 49.407
41 1204.261 || 0.024839 0.573 24.214 6.822
42 1214.530 || 0.003788 0.087 3.692 1.040
43 1310.052 || 0.273987 6.321 267.096 75.252
44 1325.021 || 0.100194 2.312 97.674 27.519
45 1429.267 || 0.031727 0.732 30.929 8.714
46 1434.529 || 0.007177 0.166 6.996 1.971
47 1442.393 || 0.012295 0.284 11.985 3.377
48 1454.163 || 0.000939 0.022 0.916 0.258
49 1469.770 || 0.027192 0.627 26.509 7.469
50 1570.204 || 0.043342 1.000 42.252 11.904
51 1593.557 || 0.175722 4.054 171.302 48.263
52 1616.496 || 0.382306 8.820 372.691 105.003
53 1720.584 || 0.248630 5.736 242.377 68.288
54 2943.497 || 0.003538 0.082 3.449 0.972
55 3065.811 || 0.004313 0.100 4.204 1.185
56 3078.700 || 0.003293 0.076 3.210 0.904
57 3096.322 || 0.006319 0.146 6.160 1.736
58 3106.933 || 0.000381 0.009 0.372 0.105
59 3111.022 || 0.002619 0.060 2.553 0.719
60 3130.942 || 0.001772 0.041 1.727 0.487
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 8544.8s wall: 9686.6s
NWChem Input Module
-------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Nov 15 01:15:27 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 9 O : 4 H : 7
number of electrons: spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
number of orbitals : spin up= 34 ( 34 per task) down= 34 ( 34 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
reciprocal: b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
lattice: a= 29.248 b= 20.439 c= 25.743
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 15389.3
density cutoff=100.000 fft=140x 96x120( 367373 waves 11480 per task)
wavefnc cutoff= 50.000 fft=140x 96x120( 129907 waves 4059 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Nov 15 01:15:50 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1194371827E+03 -0.77354E-08 0.69332E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Nov 15 01:15:55 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 34.00000 down= 34.00000 (real space)
total energy : -0.1194371827E+03 ( -0.59719E+01/ion)
total orbital energy: -0.2243198296E+02 ( -0.65976E+00/electron)
hartree energy : 0.5068519178E+03 ( 0.14907E+02/electron)
exc-corr energy : -0.3249045447E+02 ( -0.95560E+00/electron)
ion-ion energy : 0.4001388270E+03 ( 0.20007E+02/ion)
kinetic (planewave) : 0.8468501357E+02 ( 0.24907E+01/electron)
V_local (planewave) : -0.1073868650E+04 ( -0.31584E+02/electron)
V_nl (planewave) : -0.4753836988E+01 ( -0.13982E+00/electron)
V_Coul (planewave) : 0.1013703836E+04 ( 0.29815E+02/electron)
V_xc. (planewave) : -0.4219834553E+02 ( -0.12411E+01/electron)
Virial Coefficient : -0.1264887281E+01
orbital energies:
-0.3756064E-01 ( -1.022eV)
-0.5154252E-01 ( -1.403eV)
-0.6070732E-01 ( -1.652eV)
-0.8118827E-01 ( -2.209eV)
-0.9449785E-01 ( -2.571eV)
-0.1042523E+00 ( -2.837eV)
-0.1397959E+00 ( -3.804eV)
-0.1752408E+00 ( -4.769eV)
-0.1807257E+00 ( -4.918eV)
-0.1963912E+00 ( -5.344eV)
-0.1996764E+00 ( -5.434eV)
-0.2025510E+00 ( -5.512eV)
-0.2125437E+00 ( -5.784eV)
-0.2286518E+00 ( -6.222eV)
-0.2322947E+00 ( -6.321eV)
-0.2343526E+00 ( -6.377eV)
-0.2579738E+00 ( -7.020eV)
-0.2787740E+00 ( -7.586eV)
-0.2798068E+00 ( -7.614eV)
-0.2914280E+00 ( -7.930eV)
-0.3032553E+00 ( -8.252eV)
-0.3164739E+00 ( -8.612eV)
-0.3412792E+00 ( -9.287eV)
-0.3884448E+00 ( -10.570eV)
-0.4269052E+00 ( -11.617eV)
-0.4476898E+00 ( -12.182eV)
-0.5315904E+00 ( -14.465eV)
-0.5547262E+00 ( -15.095eV)
-0.5658561E+00 ( -15.398eV)
-0.6532750E+00 ( -17.777eV)
-0.7016817E+00 ( -19.094eV)
-0.7839314E+00 ( -21.332eV)
-0.7928997E+00 ( -21.576eV)
-0.8680274E+00 ( -23.620eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe-C9H7O4-90683.emovecs
- spin, nalpha, nbeta: 1 8 0
input epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.emovecs
orbital 1 current e= 0.583E-01 (error=0.977E-07) iterations 101( 38 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.810E-01 (error=0.253E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.711E-01 (error=0.434E-06) iterations 121( 60 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.711E-01 (error=0.955E-07) iterations 31( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.835E-01 (error=0.192E-05) iterations 121( 91 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.833E-01 (error=0.139E-04) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.822E-01 (error=0.112E-04) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.815E-01 (error=0.186E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.814E-01 (error=0.170E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.836E-01 (error=0.972E-05) iterations 121( 101 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.834E-01 (error=0.885E-07) iterations 116( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.874E-01 (error=0.291E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.866E-01 (error=0.414E-06) iterations 121( 4 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.866E-01 (error=0.972E-07) iterations 19( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.920E-01 (error=0.125E-04) iterations 121( 48 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.912E-01 (error=0.760E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.911E-01 (error=0.247E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.911E-01 (error=0.968E-07) iterations 109( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.971E-01 (error=0.205E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.929E-01 (error=0.993E-07) iterations 117( 38 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.104E+00 (error=0.232E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.103E+00 (error=0.125E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.103E+00 (error=0.905E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.1033820E+00 ( 2.813eV)
0.9294550E-01 ( 2.529eV)
0.9108449E-01 ( 2.479eV)
0.8664553E-01 ( 2.358eV)
0.8342836E-01 ( 2.270eV)
0.8143352E-01 ( 2.216eV)
0.7113375E-01 ( 1.936eV)
0.5829442E-01 ( 1.586eV)
output epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.emovecs
Total PSPW energy : -0.1194371827E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0698, -0.0431, -0.0269 )
spin down ( -0.0698, -0.0431, -0.0269 )
total ( -0.0698, -0.0431, -0.0269 )
ionic ( -0.0660, -0.0204, 0.0017 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3260, 1.5648, 1.9415 ) au
|mu| = 2.5148 au, 6.3916 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
== Timing ==
cputime in seconds
prologue : 0.229329E+02
main loop : 0.145026E+03
epilogue : 0.583930E+01
total : 0.173798E+03
cputime/step: 0.290051E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.173830E+03 0.347660E+02 100.0 %
i/o time : 0.835595E+01 0.167119E+01 4.8 %
FFTs : 0.578722E+02 0.115744E+02 33.3 %
dot products : 0.155228E+02 0.310455E+01 8.9 %
geodesic : 0.213030E+00 0.426060E-01 0.1 %
ffm_dgemm : 0.292797E-01 0.585594E-02 0.0 %
fmf_dgemm : 0.217518E+00 0.435036E-01 0.1 %
mmm_dgemm : 0.831366E-03 0.166273E-03 0.0 %
m_diagonalize : 0.214600E-02 0.429201E-03 0.0 %
exchange correlation : 0.618611E+00 0.123722E+00 0.4 %
local pseudopotentials : 0.540683E+00 0.108137E+00 0.3 %
non-local pseudopotentials : 0.546297E+02 0.109259E+02 31.4 %
structure factors : 0.775819E+01 0.155164E+01 4.5 %
phase factors : 0.184774E-03 0.369549E-04 0.0 %
masking and packing : 0.884148E+01 0.176830E+01 5.1 %
queue fft : 0.196018E+01 0.392036E+00 1.1 %
queue fft (serial) : 0.863651E+00 0.172730E+00 0.5 %
queue fft (message passing): 0.104284E+01 0.208568E+00 0.6 %
non-local psp FFM : 0.145655E+02 0.291310E+01 8.4 %
non-local psp FMF : 0.315039E+02 0.630079E+01 18.1 %
non-local psp FFM A : 0.464226E+01 0.928453E+00 2.7 %
non-local psp FFM B : 0.488432E+01 0.976864E+00 2.8 %
>>> JOB COMPLETED AT Thu Nov 15 01:18:20 2018 <<<
Task times cpu: 168.3s wall: 173.9s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Thu Nov 15 01:18:20 2018 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.movecs
number of processors used: 32
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 34 spin down= 34 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
volume : 15389.3
density cutoff=100.000 fft=140x 96x120( 367373 waves 11480 per task)
wavefnc cutoff= 50.000 fft=140x 96x120( 129907 waves 4059 per task)
writing orbital 1 to filename: homo-restricted.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 34.143814086914063
>>> JOB COMPLETED AT Thu Nov 15 01:18:55 2018 <<<
Task times cpu: 33.7s wall: 34.1s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Thu Nov 15 01:18:55 2018 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C9H7O4-90683.emovecs
number of processors used: 32
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 8 spin down= 8 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< -27.953 -8.606 -0.082 >
a2=< -5.423 17.697 -8.671 >
a3=< -3.276 10.418 23.312 >
b1=< -0.205 -0.063 -0.001 >
b2=< -0.082 0.266 -0.130 >
b3=< -0.031 0.099 0.221 >
volume : 15389.3
density cutoff=100.000 fft=140x 96x120( 367373 waves 11480 per task)
wavefnc cutoff= 50.000 fft=140x 96x120( 129907 waves 4059 per task)
writing orbital 1 to filename: lumo-restricted.cube
-----------------
cputime in seconds
total : 26.545519113540649
>>> JOB COMPLETED AT Thu Nov 15 01:19:21 2018 <<<
Task times cpu: 26.4s wall: 26.5s
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: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 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 305 19
current total bytes 0 0
maximum total bytes 80963280 14622008
maximum total K-bytes 80964 14623
maximum total M-bytes 81 15
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
-------
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, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, 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. A. Kendall,
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. 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. T. Wong, Z. Zhang.
Total times cpu: 9554.7s wall: 10752.8s
# MYMACHINENAME: Eric Bylaska - arrow9.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (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, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.