Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=54262 datafilename=mo_orbital_nwchemarrows.out-852539-2020-11-22-20:37:10
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 109485 ########################
#
# NWChemJobId: 5fb4ef61b839a63a16518e22
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Nov 18 01:54:35 2020
# - adding tag homolumoresubmitjob:54262:homolumoresubmitjob osmiles:O=[Ag]:osmiles to input deck.
#
# - pubchem_synonyms = ['Silver(II) oxide', 'Silver oxide (AgO)', 'Silver (II) oxide', 'oxosilver', 'SILVER(I,III) OXIDE', 'MFCD00044285', 'silver(ii) oxide, 85.5-88.0% ag', 'Silberperoxyd', 'EINECS 215-098-2', 'ACMC-1AIYC', 'KSC203C6R', 'DTXSID5058301',
#
# - queue_number = 109485
# - mformula = Ag1O1
# - name = /srv/arrows/Projects/Work/homolumo-54262.xyz theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} property{mo_coefficients}
# - smiles = O=[Ag]
# - csmiles = O=[Ag]
# - InChI = InChI=1S/Ag.O
# - InChIKey = OTCVAHKKMMUFAY-UHFFFAOYSA-N
# - pubchem_cid = 92152
# - pubchem_smiles = O=[Ag]
# - pubchem_iupac = oxosilver
# - pubchem_synonym0 = Silver(II) oxide
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - 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
#
#
#
#
# ________________________
#
#
# Ag O
#
#
# ________________________
#
#
#
#
#
title "swnc: cb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:54262:homolumoresubmitjob osmiles:O=[Ag]:osmiles
echo
start dft-pbe0-109485
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym noautoz
Ag -0.222594 0.000000 -0.000000
O 1.632686 0.000000 -0.000000
end
basis "ao basis" cartesian print
Ag library Def2-TZVP
O library 6-311++G(2d,2p)
end
ecp
Ag library Def2-TZVP
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc pbe0
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 1.576000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe0-109485.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
27
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-109485.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
28
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 109485 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
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 = gorgon
program = /home/bylaska/bin/nwchem
date = Sun Nov 22 20:15:04 2020
compiled = Sun_Mar_11_16:55:22_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-pbe0-109485.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-109485.db
status = startup
nproc = 2
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: cb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1
---------------------------------------------------------
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 Ag 47.0000 -0.26985891 0.00000000 0.00000000
2 O 8.0000 1.58542109 0.00000000 0.00000000
Atomic Mass
-----------
Ag 106.905090
O 15.994910
Effective nuclear repulsion energy (a.u.) 107.2456155534
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Ag -0.26985891 0.00000000 0.00000000
O 1.58542109 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 Ag | 3.50597 | 1.85528
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
Ag (Silver)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.90000000E+01 -0.166001
1 S 1.54281999E+01 0.356651
2 S 6.05535073E+00 1.000000
3 S 1.41623689E+00 1.000000
4 S 6.17586359E-01 1.000000
5 S 1.04741974E-01 1.000000
6 S 3.76851063E-02 1.000000
7 P 1.31881802E+01 0.066929
7 P 7.79527891E+00 -0.247352
7 P 2.03515719E+00 0.491543
7 P 9.80939148E-01 0.497416
8 P 4.44511800E-01 1.000000
9 P 1.30000000E-01 1.000000
10 P 4.12000000E-02 1.000000
11 D 2.57843974E+01 0.003565
11 D 1.13966368E+01 -0.012984
11 D 2.73455814E+00 0.241088
11 D 1.18735836E+00 0.424123
12 D 4.73169106E-01 1.000000
13 D 1.67460180E-01 1.000000
14 F 1.39711000E+00 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ag Def2-TZVP 14 46 6s4p3d1f
O 6-311++G(2d,2p) 11 29 5s4p2d
ECP "ecp basis" -> "" (cartesian)
-----
Ag (Silver) Replaces 28 electrons
------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 14.220000 -33.689920
1 U L Both 2.00 7.110000 -5.531120
2 U-s Both 2.00 13.130000 255.139365
2 U-s Both 2.00 6.510000 36.866122
2 U-s Both 2.00 14.220000 33.689920
2 U-s Both 2.00 7.110000 5.531120
3 U-p Both 2.00 11.740000 182.181869
3 U-p Both 2.00 6.200000 30.357751
3 U-p Both 2.00 14.220000 33.689920
3 U-p Both 2.00 7.110000 5.531120
4 U-d Both 2.00 10.210000 73.719261
4 U-d Both 2.00 4.380000 12.502117
4 U-d Both 2.00 14.220000 33.689920
4 U-d Both 2.00 7.110000 5.531120
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ag Def2-TZVP 14 46 6s4p3d1f
O 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 19.000 2.223
2 8.000 1.576
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.50995939 0.00000000 0.00000000 2.223
2 2.99601144 0.00000000 0.00000000 1.576
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 80, 0 ) 0
number of -cosmo- surface points = 192
molecular surface = 72.920 angstrom**2
molecular volume = 50.026 angstrom**3
G(cav/disp) = 1.225 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ag 1.60 123 9.0 590
O 0.60 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -242.51082310
Renormalizing density from 27.00 to 26
Non-variational initial energy
------------------------------
Total energy = -217.163567
1-e energy = -431.636656
2-e energy = 171.118478
HOMO = -0.825386
LUMO = -0.825386
Time after variat. SCF: 0.7
Time prior to 1st pass: 0.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241134
Stack Space remaining (MW): 62.26 62258708
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -221.3532325093 -2.65D+02 6.04D-02 3.58D+00 1.8
d= 0,ls=0.5,diis 2 -219.2766254082 2.08D+00 2.05D-02 2.53D+01 2.9
d= 0,ls=0.5,diis 3 -220.9870870475 -1.71D+00 1.40D-02 5.83D+00 4.0
d= 0,ls=0.5,diis 4 -221.4877380419 -5.01D-01 6.25D-03 9.62D-01 5.1
d= 0,ls=0.5,diis 5 -221.5715726739 -8.38D-02 3.95D-03 2.49D-01 6.1
Resetting Diis
d= 0,ls=0.5,diis 6 -221.6016124215 -3.00D-02 2.61D-03 4.83D-02 7.2
d= 0,ls=0.5,diis 7 -221.6112355104 -9.62D-03 2.47D-03 1.12D-02 8.4
d= 0,ls=0.5,diis 8 -221.6139996823 -2.76D-03 1.18D-03 2.01D-02 9.5
d= 0,ls=0.5,diis 9 -221.6155017665 -1.50D-03 1.02D-03 1.13D-02 10.6
d= 0,ls=0.5,diis 10 -221.6168304911 -1.33D-03 7.86D-04 1.55D-03 11.7
d= 0,ls=0.5,diis 11 -221.6172462341 -4.16D-04 5.28D-04 3.21D-04 12.9
d= 0,ls=0.5,diis 12 -221.6173943837 -1.48D-04 3.65D-04 3.00D-04 14.0
d= 0,ls=0.5,diis 13 -221.6174768157 -8.24D-05 2.47D-04 2.40D-04 15.1
d= 0,ls=0.5,diis 14 -221.6175194997 -4.27D-05 1.63D-04 1.67D-04 16.2
d= 0,ls=0.5,diis 15 -221.6175426287 -2.31D-05 1.12D-04 9.50D-05 17.4
d= 0,ls=0.5,diis 16 -221.6175543370 -1.17D-05 7.61D-05 5.29D-05 18.5
d= 0,ls=0.5,diis 17 -221.6175602997 -5.96D-06 5.25D-05 2.91D-05 19.6
d= 0,ls=0.5,diis 18 -221.6175634424 -3.14D-06 3.54D-05 1.45D-05 20.7
d= 0,ls=0.5,diis 19 -221.6175649514 -1.51D-06 2.41D-05 7.32D-06 21.9
d= 0,ls=0.5,diis 20 -221.6175656817 -7.30D-07 1.64D-05 3.77D-06 23.0
d= 0,ls=0.5,diis 21 -221.6175660432 -3.61D-07 1.13D-05 1.93D-06 24.1
d= 0,ls=0.5,diis 22 -221.6175662251 -1.82D-07 7.68D-06 9.68D-07 25.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240334
Stack Space remaining (MW): 62.26 62258708
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -221.7374851561 -1.20D-01 1.81D-03 4.99D-03 27.7
d= 0,ls=0.5,diis 2 -221.7386935075 -1.21D-03 8.63D-04 2.31D-03 29.0
d= 0,ls=0.5,diis 3 -221.7390358822 -3.42D-04 5.39D-04 3.32D-04 30.4
d= 0,ls=0.5,diis 4 -221.7391198562 -8.40D-05 3.14D-04 9.68D-05 31.7
d= 0,ls=0.5,diis 5 -221.7391483843 -2.85D-05 1.68D-04 3.66D-05 33.1
d= 0,ls=0.5,diis 6 -221.7391562223 -7.84D-06 9.79D-05 1.19D-05 34.4
d= 0,ls=0.5,diis 7 -221.7391577672 -1.54D-06 5.55D-05 6.70D-06 35.7
d= 0,ls=0.5,diis 8 -221.7391583306 -5.63D-07 3.33D-05 3.20D-06 37.1
d= 0,ls=0.5,diis 9 -221.7391582265 1.04D-07 2.15D-05 2.63D-06 38.4
d= 0,ls=0.5,diis 10 -221.7391581499 7.66D-08 1.43D-05 1.75D-06 39.8
d= 0,ls=0.5,diis 11 -221.7391581794 -2.94D-08 9.83D-06 9.12D-07 41.1
Total DFT energy = -221.739158207352
One electron energy = -436.306923423301
Coulomb energy = 199.306454185908
Exchange-Corr. energy = -22.236401477292
Nuclear repulsion energy = 43.354610542858
COSMO energy = -5.856898035525
Numeric. integr. density = 25.999993879768
Total iterative time = 41.7s
COSMO solvation results
-----------------------
gas phase energy = -221.617566312775
sol phase energy = -221.739158207352
(electrostatic) solvation energy = 0.121591894576 ( 76.30 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.938905D+01
MO Center= 1.6D+00, 1.4D-11, -6.7D-11, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.552696 2 O s 48 0.465089 2 O s
Vector 2 Occ=2.000000D+00 E=-3.915988D+00
MO Center= -2.7D-01, -4.2D-09, 2.0D-08, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.930725 1 Ag s 2 -0.717381 1 Ag s
4 0.411826 1 Ag s 1 0.198197 1 Ag s
Vector 3 Occ=2.000000D+00 E=-2.508913D+00
MO Center= -2.7D-01, -1.6D-08, 8.0D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.881541 1 Ag px 10 0.155554 1 Ag px
Vector 4 Occ=2.000000D+00 E=-2.504924D+00
MO Center= -2.7D-01, 1.6D-08, -7.6D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.865537 1 Ag pz 8 -0.178216 1 Ag py
12 0.152176 1 Ag pz 11 -0.031334 1 Ag py
Vector 5 Occ=2.000000D+00 E=-2.485948D+00
MO Center= -2.7D-01, -1.8D-09, 8.8D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.864858 1 Ag py 9 0.178078 1 Ag pz
11 0.153747 1 Ag py 12 0.031656 1 Ag pz
Vector 6 Occ=2.000000D+00 E=-1.046032D+00
MO Center= 1.5D+00, -4.3D-10, 1.7D-09, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.609403 2 O s 56 0.412685 2 O s
48 -0.197547 2 O s 47 -0.128065 2 O s
7 -0.084090 1 Ag px 3 -0.065821 1 Ag s
19 0.065904 1 Ag dxx 5 0.061073 1 Ag s
57 -0.051241 2 O px 25 0.050513 1 Ag dxx
Vector 7 Occ=2.000000D+00 E=-5.439715D-01
MO Center= 7.1D-01, -1.9D-08, 9.0D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.459536 1 Ag dxx 53 -0.303450 2 O px
25 0.274529 1 Ag dxx 24 -0.263097 1 Ag dzz
57 -0.254196 2 O px 49 -0.203912 2 O px
22 -0.193794 1 Ag dyy 30 -0.153916 1 Ag dzz
52 -0.138686 2 O s 28 -0.115940 1 Ag dyy
Vector 8 Occ=2.000000D+00 E=-5.033280D-01
MO Center= 2.9D-01, -8.5D-09, 4.1D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.910825 1 Ag dxy 26 0.534762 1 Ag dxy
54 0.232939 2 O py 58 0.197329 2 O py
32 0.189019 1 Ag dxy 21 0.184669 1 Ag dxz
50 0.157699 2 O py 27 0.108415 1 Ag dxz
55 0.047298 2 O pz 59 0.040009 2 O pz
Vector 9 Occ=2.000000D+00 E=-4.945152D-01
MO Center= 1.2D-01, -9.7D-09, 4.7D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.969250 1 Ag dxz 27 0.571736 1 Ag dxz
33 0.206403 1 Ag dxz 20 -0.196529 1 Ag dxy
55 0.189897 2 O pz 59 0.163170 2 O pz
51 0.124296 2 O pz 26 -0.115937 1 Ag dxy
32 -0.041869 1 Ag dxy 72 -0.040137 2 O dxz
Vector 10 Occ=2.000000D+00 E=-4.688533D-01
MO Center= -2.6D-01, 1.6D-08, -5.8D-08, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.097312 1 Ag dyz 29 0.629130 1 Ag dyz
35 0.226997 1 Ag dyz 24 -0.166805 1 Ag dzz
22 0.160621 1 Ag dyy 30 -0.095221 1 Ag dzz
28 0.092712 1 Ag dyy 34 0.037502 1 Ag dyy
36 -0.030176 1 Ag dzz 5 -0.026763 1 Ag s
Vector 11 Occ=2.000000D+00 E=-4.687834D-01
MO Center= -2.6D-01, 8.8D-09, -6.1D-08, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.551205 1 Ag dzz 22 0.543835 1 Ag dyy
23 -0.332211 1 Ag dyz 30 -0.315544 1 Ag dzz
28 0.312563 1 Ag dyy 29 -0.190346 1 Ag dyz
34 0.117357 1 Ag dyy 36 -0.108613 1 Ag dzz
35 -0.068610 1 Ag dyz 5 -0.031830 1 Ag s
Vector 12 Occ=2.000000D+00 E=-3.950161D-01
MO Center= 9.9D-01, -4.4D-09, 2.5D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.666869 1 Ag dxy 54 -0.388616 2 O py
26 0.370219 1 Ag dxy 58 -0.352788 2 O py
50 -0.265624 2 O py 21 0.136769 1 Ag dxz
32 0.136825 1 Ag dxy 55 -0.079943 2 O pz
27 0.075916 1 Ag dxz 59 -0.072492 2 O pz
Vector 13 Occ=2.000000D+00 E=-3.814037D-01
MO Center= 5.4D-01, 5.7D-08, -2.8D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.454143 1 Ag dxx 5 0.421646 1 Ag s
57 -0.318868 2 O px 53 -0.307617 2 O px
22 0.278913 1 Ag dyy 25 -0.255911 1 Ag dxx
49 -0.210663 2 O px 24 0.204529 1 Ag dzz
3 -0.197453 1 Ag s 31 -0.191947 1 Ag dxx
Vector 14 Occ=0.000000D+00 E=-3.023158D-01
MO Center= 1.1D+00, -7.0D-08, 3.4D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.569737 1 Ag dxz 55 -0.406542 2 O pz
59 -0.376343 2 O pz 27 0.314873 1 Ag dxz
51 -0.269408 2 O pz 33 0.119453 1 Ag dxz
20 -0.117246 1 Ag dxy 54 0.083444 2 O py
58 0.077331 2 O py 26 -0.064806 1 Ag dxy
Vector 15 Occ=0.000000D+00 E=-1.217351D-01
MO Center= -7.2D-01, 3.1D-08, -1.6D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.007636 1 Ag s 4 -0.385979 1 Ag s
6 0.355851 1 Ag s 3 -0.352562 1 Ag s
2 0.239149 1 Ag s 56 -0.177250 2 O s
57 0.172632 2 O px 19 0.166787 1 Ag dxx
13 -0.143388 1 Ag px 7 0.142105 1 Ag px
Vector 16 Occ=0.000000D+00 E= 1.050985D-02
MO Center= -3.7D-01, 1.1D-07, -3.7D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.727802 1 Ag pz 15 0.388596 1 Ag pz
17 -0.221369 1 Ag py 9 -0.202126 1 Ag pz
14 -0.114911 1 Ag py 55 -0.101935 2 O pz
59 -0.097311 2 O pz 63 -0.095253 2 O pz
51 -0.065728 2 O pz 8 0.060556 1 Ag py
Vector 17 Occ=0.000000D+00 E= 1.091996D-02
MO Center= -3.7D-01, -3.3D-08, -2.2D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.743539 1 Ag py 14 0.362302 1 Ag py
18 0.223257 1 Ag pz 8 -0.196693 1 Ag py
15 0.112022 1 Ag pz 54 -0.091651 2 O py
58 -0.089566 2 O py 62 -0.080311 2 O py
50 -0.060952 2 O py 9 -0.059968 1 Ag pz
Vector 18 Occ=0.000000D+00 E= 4.070482D-02
MO Center= 7.6D-01, -1.5D-08, 9.0D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.208485 1 Ag px 6 1.193290 1 Ag s
60 -1.046948 2 O s 5 -0.991126 1 Ag s
61 0.469661 2 O px 13 0.417007 1 Ag px
31 0.403551 1 Ag dxx 36 0.261526 1 Ag dzz
34 0.258611 1 Ag dyy 52 -0.191783 2 O s
Vector 19 Occ=0.000000D+00 E= 1.042674D-01
MO Center= -1.4D+00, -3.2D-08, 1.6D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.955468 1 Ag s 6 -2.140068 1 Ag s
31 -1.163916 1 Ag dxx 34 -1.146347 1 Ag dyy
36 -1.138952 1 Ag dzz 28 -0.678899 1 Ag dyy
30 -0.678912 1 Ag dzz 25 -0.614792 1 Ag dxx
3 -0.457272 1 Ag s 16 0.440786 1 Ag px
Vector 20 Occ=0.000000D+00 E= 1.655069D-01
MO Center= 2.2D+00, -6.4D-08, 3.0D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.498176 2 O px 56 -0.807656 2 O s
6 -0.751099 1 Ag s 60 0.676235 2 O s
16 -0.544206 1 Ag px 31 0.482672 1 Ag dxx
34 0.326341 1 Ag dyy 36 0.321190 1 Ag dzz
57 -0.320896 2 O px 4 0.256484 1 Ag s
Vector 21 Occ=0.000000D+00 E= 1.834408D-01
MO Center= 3.6D-01, -1.7D-07, 4.0D-07, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.144161 1 Ag pz 14 -0.852410 1 Ag py
18 -0.800249 1 Ag pz 62 0.484492 2 O py
17 0.443027 1 Ag py 63 -0.273651 2 O pz
9 -0.212272 1 Ag pz 8 0.151861 1 Ag py
12 -0.145060 1 Ag pz 11 0.111466 1 Ag py
Vector 22 Occ=0.000000D+00 E= 1.836006D-01
MO Center= 7.4D-01, 6.2D-08, 1.4D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.995517 1 Ag py 15 0.898649 1 Ag pz
62 -0.738908 2 O py 18 -0.561127 1 Ag pz
17 -0.422771 1 Ag py 63 -0.337762 2 O pz
58 0.180070 2 O py 8 -0.173467 1 Ag py
9 -0.163946 1 Ag pz 11 -0.132337 1 Ag py
Vector 23 Occ=0.000000D+00 E= 1.942945D-01
MO Center= 2.9D-01, 1.0D-08, 1.0D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -1.293622 2 O py 17 1.232039 1 Ag py
14 -0.718441 1 Ag py 58 0.417808 2 O py
63 -0.230177 2 O pz 18 0.226931 1 Ag pz
8 0.162690 1 Ag py 15 -0.137561 1 Ag pz
54 0.115307 2 O py 50 0.109006 2 O py
Vector 24 Occ=0.000000D+00 E= 1.979953D-01
MO Center= 1.0D+00, 1.1D-07, -6.2D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.504994 2 O pz 18 -0.964946 1 Ag pz
59 -0.470034 2 O pz 62 -0.272606 2 O py
15 0.256237 1 Ag pz 17 0.171717 1 Ag py
55 -0.129623 2 O pz 51 -0.120284 2 O pz
21 -0.100216 1 Ag dxz 58 0.085101 2 O py
Vector 25 Occ=0.000000D+00 E= 2.292388D-01
MO Center= 1.9D-01, 1.9D-08, -8.4D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.113037 2 O s 56 -2.077046 2 O s
16 -1.779935 1 Ag px 6 -1.582368 1 Ag s
61 -1.110978 2 O px 13 0.436577 1 Ag px
31 -0.420256 1 Ag dxx 4 -0.237314 1 Ag s
34 -0.220577 1 Ag dyy 36 -0.208193 1 Ag dzz
Vector 26 Occ=0.000000D+00 E= 3.280056D-01
MO Center= 6.5D-01, -2.5D-08, 1.2D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.053398 2 O s 13 -2.439552 1 Ag px
61 -2.141998 2 O px 56 -1.074182 2 O s
6 -0.954268 1 Ag s 36 -0.953053 1 Ag dzz
34 -0.895287 1 Ag dyy 31 -0.711862 1 Ag dxx
25 -0.417287 1 Ag dxx 10 0.265255 1 Ag px
Vector 27 Occ=0.000000D+00 E= 3.893028D-01
MO Center= -2.6D-01, 2.5D-10, -3.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.979104 1 Ag dyz 29 -0.632765 1 Ag dyz
23 -0.492522 1 Ag dyz 74 0.051914 2 O dyz
36 0.045393 1 Ag dzz 60 -0.033586 2 O s
13 0.026917 1 Ag px 34 -0.026916 1 Ag dyy
Vector 28 Occ=0.000000D+00 E= 3.907913D-01
MO Center= -2.6D-01, 2.8D-10, 2.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.013390 1 Ag dyy 36 -0.964580 1 Ag dzz
30 0.318757 1 Ag dzz 28 -0.312685 1 Ag dyy
22 -0.249294 1 Ag dyy 24 0.243238 1 Ag dzz
60 -0.087400 2 O s 35 0.071611 1 Ag dyz
13 0.068311 1 Ag px 61 0.048972 2 O px
Vector 29 Occ=0.000000D+00 E= 4.653120D-01
MO Center= -1.6D-01, 2.4D-08, -1.1D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.345162 1 Ag dxz 63 -0.650257 2 O pz
27 -0.642795 1 Ag dxz 32 -0.526930 1 Ag dxy
21 -0.488062 1 Ag dxz 18 0.325677 1 Ag pz
15 0.171437 1 Ag pz 59 -0.169648 2 O pz
62 0.145627 2 O py 26 0.144475 1 Ag dxy
Vector 30 Occ=0.000000D+00 E= 4.679253D-01
MO Center= -1.6D-01, 6.8D-10, -1.4D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.351310 1 Ag dxy 26 -0.645183 1 Ag dxy
62 -0.636836 2 O py 33 0.528055 1 Ag dxz
20 -0.480899 1 Ag dxy 17 0.317274 1 Ag py
14 0.179540 1 Ag py 58 -0.178448 2 O py
27 -0.144848 1 Ag dxz 63 -0.143492 2 O pz
Vector 31 Occ=0.000000D+00 E= 5.714933D-01
MO Center= -1.6D-01, -6.9D-10, 4.8D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.819495 1 Ag s 31 -4.686002 1 Ag dxx
60 3.548372 2 O s 13 -2.997012 1 Ag px
6 -1.711194 1 Ag s 56 1.631961 2 O s
28 -1.406920 1 Ag dyy 30 -1.408433 1 Ag dzz
34 -1.317461 1 Ag dyy 36 -1.313333 1 Ag dzz
Vector 32 Occ=0.000000D+00 E= 7.950275D-01
MO Center= -2.1D-01, -9.8D-09, 5.5D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.489279 1 Ag s 31 2.114832 1 Ag dxx
60 -2.080849 2 O s 13 1.876577 1 Ag px
56 -1.722488 2 O s 5 1.598594 1 Ag s
61 1.209995 2 O px 25 -1.078584 1 Ag dxx
2 -1.045024 1 Ag s 30 -0.986628 1 Ag dzz
Vector 33 Occ=0.000000D+00 E= 9.191241D-01
MO Center= 1.8D+00, 2.4D-08, -1.3D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.230893 1 Ag s 56 6.379198 2 O s
60 -4.012941 2 O s 52 -2.274896 2 O s
34 -1.768880 1 Ag dyy 36 -1.767952 1 Ag dzz
31 -1.688919 1 Ag dxx 73 -1.077496 2 O dyy
25 -1.071715 1 Ag dxx 75 -1.076535 2 O dzz
Vector 34 Occ=0.000000D+00 E= 9.865923D-01
MO Center= 1.5D+00, -7.6D-08, 3.4D-07, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.725904 2 O pz 63 -0.905170 2 O pz
55 -0.814303 2 O pz 58 -0.383336 2 O py
33 -0.313956 1 Ag dxz 18 0.298445 1 Ag pz
51 -0.258134 2 O pz 15 -0.211499 1 Ag pz
62 0.201151 2 O py 54 0.180763 2 O py
Vector 35 Occ=0.000000D+00 E= 9.940913D-01
MO Center= 1.5D+00, 5.8D-09, 5.0D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.728850 2 O py 62 -0.907475 2 O py
54 -0.807727 2 O py 59 0.383881 2 O pz
32 -0.304551 1 Ag dxy 17 0.299538 1 Ag py
50 -0.256160 2 O py 14 -0.210939 1 Ag py
63 -0.201392 2 O pz 55 -0.179450 2 O pz
Vector 36 Occ=0.000000D+00 E= 1.039965D+00
MO Center= 1.1D+00, 5.1D-08, -2.4D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 34.468424 1 Ag s 34 -9.654063 1 Ag dyy
36 -9.649018 1 Ag dzz 31 -8.145301 1 Ag dxx
56 -4.544609 2 O s 28 -4.416513 1 Ag dyy
30 -4.418232 1 Ag dzz 25 -4.095833 1 Ag dxx
4 -3.411400 1 Ag s 57 2.243185 2 O px
Vector 37 Occ=0.000000D+00 E= 1.210294D+00
MO Center= -3.4D-01, -2.3D-08, 1.1D-07, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 55.378436 1 Ag s 31 -15.949262 1 Ag dxx
34 -15.480986 1 Ag dyy 36 -15.479364 1 Ag dzz
25 -7.731689 1 Ag dxx 28 -7.511202 1 Ag dyy
30 -7.512085 1 Ag dzz 4 -4.179652 1 Ag s
6 -3.294097 1 Ag s 19 -2.604944 1 Ag dxx
Vector 38 Occ=0.000000D+00 E= 1.399995D+00
MO Center= 1.1D+00, 6.5D-09, -1.8D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.449357 2 O dxz 12 -1.241924 1 Ag pz
15 0.989011 1 Ag pz 33 0.807273 1 Ag dxz
9 0.548860 1 Ag pz 27 -0.437306 1 Ag dxz
63 -0.311938 2 O pz 71 -0.300724 2 O dxy
21 0.277770 1 Ag dxz 11 0.257767 1 Ag py
Vector 39 Occ=0.000000D+00 E= 1.400707D+00
MO Center= 1.6D+00, 7.5D-08, 7.0D-08, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.081591 1 Ag s 74 -1.663759 2 O dyz
34 -0.872664 1 Ag dyy 36 -0.809746 1 Ag dzz
31 -0.791363 1 Ag dxx 30 -0.388338 1 Ag dzz
25 -0.385671 1 Ag dxx 28 -0.383473 1 Ag dyy
4 -0.337193 1 Ag s 73 0.246676 2 O dyy
Vector 40 Occ=0.000000D+00 E= 1.401143D+00
MO Center= 1.4D+00, -9.4D-08, 1.7D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 20.622002 1 Ag s 36 -5.733944 1 Ag dzz
34 -5.524228 1 Ag dyy 31 -5.296712 1 Ag dxx
25 -2.580898 1 Ag dxx 28 -2.590516 1 Ag dyy
30 -2.574060 1 Ag dzz 4 -2.257980 1 Ag s
60 -1.350728 2 O s 13 0.940159 1 Ag px
Vector 41 Occ=0.000000D+00 E= 1.420724D+00
MO Center= 9.6D-01, 6.9D-09, -2.7D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.390014 2 O dxy 11 1.365143 1 Ag py
14 -1.048773 1 Ag py 32 -0.774872 1 Ag dxy
8 -0.609803 1 Ag py 26 0.424307 1 Ag dxy
62 0.297664 2 O py 72 -0.288462 2 O dxz
12 0.283199 1 Ag pz 20 -0.265797 1 Ag dxy
Vector 42 Occ=0.000000D+00 E= 1.421973D+00
MO Center= 5.1D-01, 1.9D-08, -1.0D-07, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 45.129800 1 Ag s 34 -12.338588 1 Ag dyy
36 -12.253092 1 Ag dzz 31 -11.585874 1 Ag dxx
25 -5.660140 1 Ag dxx 28 -5.645760 1 Ag dyy
30 -5.651805 1 Ag dzz 4 -4.966506 1 Ag s
60 -3.139247 2 O s 13 2.108815 1 Ag px
Vector 43 Occ=0.000000D+00 E= 1.511609D+00
MO Center= 3.1D-02, -8.7D-09, 4.1D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.967445 1 Ag pz 15 -1.044297 1 Ag pz
9 -0.966105 1 Ag pz 72 0.863707 2 O dxz
33 0.460152 1 Ag dxz 18 0.424363 1 Ag pz
11 -0.407763 1 Ag py 27 -0.392950 1 Ag dxz
39 -0.390931 1 Ag fxxz 21 0.277486 1 Ag dxz
Vector 44 Occ=0.000000D+00 E= 1.527713D+00
MO Center= 1.1D-01, -4.9D-09, 2.3D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.885134 1 Ag py 14 -0.976421 1 Ag py
71 0.950528 2 O dxy 8 -0.928602 1 Ag py
32 0.515647 1 Ag dxy 26 -0.439830 1 Ag dxy
17 0.409090 1 Ag py 38 -0.403476 1 Ag fxxy
12 0.390740 1 Ag pz 20 0.308906 1 Ag dxy
Vector 45 Occ=0.000000D+00 E= 1.864889D+00
MO Center= -2.1D-01, 2.3D-09, -1.1D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.764392 1 Ag s 31 -2.113225 1 Ag dxx
30 -1.519592 1 Ag dzz 10 -1.476243 1 Ag px
28 -1.400612 1 Ag dyy 19 -1.216091 1 Ag dxx
34 -1.216114 1 Ag dyy 36 -1.161632 1 Ag dzz
57 -0.655654 2 O px 56 0.628284 2 O s
Vector 46 Occ=0.000000D+00 E= 1.961469D+00
MO Center= -2.7D-01, 5.2D-09, -2.0D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.701936 1 Ag dyz 23 -1.863127 1 Ag dyz
35 -1.244933 1 Ag dyz 30 0.233861 1 Ag dzz
28 -0.189009 1 Ag dyy 22 0.151248 1 Ag dyy
24 -0.140280 1 Ag dzz 34 0.117899 1 Ag dyy
5 -0.094736 1 Ag s 36 -0.077037 1 Ag dzz
Vector 47 Occ=0.000000D+00 E= 1.962148D+00
MO Center= -2.7D-01, 4.0D-09, -2.4D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.436810 1 Ag dyy 30 -1.262873 1 Ag dzz
24 0.952257 1 Ag dzz 22 -0.909018 1 Ag dyy
36 0.702104 1 Ag dzz 34 -0.542440 1 Ag dyy
29 0.420895 1 Ag dyz 5 -0.369108 1 Ag s
23 -0.290246 1 Ag dyz 35 -0.193936 1 Ag dyz
Vector 48 Occ=0.000000D+00 E= 2.043366D+00
MO Center= -1.6D-01, 3.6D-09, -1.8D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.723796 1 Ag dxz 21 -1.812545 1 Ag dxz
33 -1.341800 1 Ag dxz 26 -0.565033 1 Ag dxy
72 0.419720 2 O dxz 20 0.376009 1 Ag dxy
63 0.279850 2 O pz 32 0.278322 1 Ag dxy
39 -0.252865 1 Ag fxxz 12 0.127216 1 Ag pz
Vector 49 Occ=0.000000D+00 E= 2.054539D+00
MO Center= -1.5D-01, 4.6D-09, -2.3D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.718185 1 Ag dxy 20 -1.807865 1 Ag dxy
32 -1.332359 1 Ag dxy 27 0.563883 1 Ag dxz
71 0.432005 2 O dxy 21 -0.375030 1 Ag dxz
33 -0.276420 1 Ag dxz 62 0.277151 2 O py
38 -0.264215 1 Ag fxxy 11 0.134993 1 Ag py
Vector 50 Occ=0.000000D+00 E= 2.320112D+00
MO Center= 1.5D-02, 8.3D-09, -4.0D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.790484 1 Ag s 34 -2.851081 1 Ag dyy
36 -2.848121 1 Ag dzz 25 -2.515230 1 Ag dxx
4 -1.875483 1 Ag s 60 -1.632245 2 O s
31 -1.444092 1 Ag dxx 10 -1.317125 1 Ag px
13 1.301754 1 Ag px 42 -0.899204 1 Ag fxzz
Vector 51 Occ=0.000000D+00 E= 2.462485D+00
MO Center= -2.7D-01, -1.2D-09, 6.3D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.597367 1 Ag fxyz 40 -0.714296 1 Ag fxyy
42 0.715204 1 Ag fxzz 74 -0.061501 2 O dyz
Vector 52 Occ=0.000000D+00 E= 2.462775D+00
MO Center= -2.6D-01, -1.1D-09, 5.2D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.813106 1 Ag fxyy 42 -1.781141 1 Ag fxzz
41 1.428053 1 Ag fxyz 5 -0.361519 1 Ag s
4 0.118207 1 Ag s 34 0.112716 1 Ag dyy
25 0.102951 1 Ag dxx 36 0.103264 1 Ag dzz
56 -0.079978 2 O s 10 0.071777 1 Ag px
Vector 53 Occ=0.000000D+00 E= 2.469042D+00
MO Center= -2.7D-01, 2.2D-09, -1.1D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.876156 1 Ag fyyz 45 1.383960 1 Ag fyzz
46 -0.689876 1 Ag fzzz 43 -0.447412 1 Ag fyyy
39 0.181708 1 Ag fxxz 38 -0.039153 1 Ag fxxy
72 0.031730 2 O dxz
Vector 54 Occ=0.000000D+00 E= 2.469108D+00
MO Center= -2.7D-01, 1.9D-09, -9.2D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.964253 1 Ag fyzz 44 -1.367218 1 Ag fyyz
43 -0.605200 1 Ag fyyy 46 0.466547 1 Ag fzzz
38 -0.136288 1 Ag fxxy 39 -0.029761 1 Ag fxxz
Vector 55 Occ=0.000000D+00 E= 2.513074D+00
MO Center= -1.8D-01, 1.3D-09, -6.1D-09, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.361718 1 Ag fxxz 44 -0.731661 1 Ag fyyz
46 -0.528613 1 Ag fzzz 38 -0.486619 1 Ag fxxy
72 0.379936 2 O dxz 59 -0.189306 2 O pz
27 0.185007 1 Ag dxz 43 0.154932 1 Ag fyyy
21 -0.125315 1 Ag dxz 33 0.101886 1 Ag dxz
Vector 56 Occ=0.000000D+00 E= 2.527148D+00
MO Center= -1.7D-01, 2.4D-09, -1.2D-08, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.364063 1 Ag fxxy 43 -0.617151 1 Ag fyyy
39 0.487129 1 Ag fxxz 45 -0.463330 1 Ag fyzz
71 0.386568 2 O dxy 44 -0.199505 1 Ag fyyz
26 0.193692 1 Ag dxy 58 -0.190480 2 O py
20 -0.130300 1 Ag dxy 32 0.099429 1 Ag dxy
Vector 57 Occ=0.000000D+00 E= 2.779370D+00
MO Center= 9.2D-01, 2.3D-09, -1.2D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.922529 2 O s 4 -3.356555 1 Ag s
73 -2.143575 2 O dyy 75 -2.130218 2 O dzz
57 -1.400755 2 O px 52 -1.228218 2 O s
60 -1.212985 2 O s 70 -1.162871 2 O dxx
5 -1.140130 1 Ag s 19 1.066435 1 Ag dxx
Vector 58 Occ=0.000000D+00 E= 3.033517D+00
MO Center= 8.9D-01, 1.3D-09, -6.0D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.044164 1 Ag s 5 4.827002 1 Ag s
56 4.544176 2 O s 3 -2.031717 1 Ag s
60 -2.035280 2 O s 19 -1.928477 1 Ag dxx
70 -1.899637 2 O dxx 22 -1.610430 1 Ag dyy
24 -1.609908 1 Ag dzz 28 -1.572968 1 Ag dyy
Vector 59 Occ=0.000000D+00 E= 3.235442D+00
MO Center= -2.0D-01, -5.7D-10, 4.1D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.647269 1 Ag s 4 13.477142 1 Ag s
3 -4.506961 1 Ag s 25 -4.505924 1 Ag dxx
22 -4.166282 1 Ag dyy 24 -4.163294 1 Ag dzz
19 -3.730272 1 Ag dxx 28 -3.482132 1 Ag dyy
30 -3.487739 1 Ag dzz 34 -3.188938 1 Ag dyy
Vector 60 Occ=0.000000D+00 E= 4.851740D+00
MO Center= 1.6D+00, -9.7D-09, 4.7D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.509829 2 O pz 51 -1.248909 2 O pz
59 -0.914524 2 O pz 63 0.373805 2 O pz
54 -0.312084 2 O py 50 0.258156 2 O py
58 0.189017 2 O py 18 -0.103864 1 Ag pz
62 -0.077266 2 O py 44 -0.076276 1 Ag fyyz
Vector 61 Occ=0.000000D+00 E= 4.884542D+00
MO Center= 1.6D+00, 8.8D-11, 2.1D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.513302 2 O py 50 -1.246752 2 O py
58 -0.913345 2 O py 62 0.373149 2 O py
55 0.312812 2 O pz 51 -0.257709 2 O pz
59 -0.188813 2 O pz 17 -0.103423 1 Ag py
43 -0.078551 1 Ag fyyy 45 -0.078374 1 Ag fyzz
Vector 62 Occ=0.000000D+00 E= 4.980650D+00
MO Center= 1.5D+00, 9.2D-09, -4.5D-08, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.038976 1 Ag s 31 -1.693795 1 Ag dxx
53 1.589993 2 O px 56 1.426521 2 O s
57 -1.368544 2 O px 4 -1.319741 1 Ag s
49 -1.238490 2 O px 34 -1.096479 1 Ag dyy
36 -1.096734 1 Ag dzz 28 -0.584407 1 Ag dyy
Vector 63 Occ=0.000000D+00 E= 5.528689D+00
MO Center= -2.6D-01, -1.8D-09, 8.7D-09, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.162020 1 Ag fxxz 44 -2.169016 1 Ag fyyz
46 -2.165731 1 Ag fzzz 12 2.029547 1 Ag pz
9 1.635883 1 Ag pz 15 -0.692727 1 Ag pz
38 0.445815 1 Ag fxxy 43 0.447323 1 Ag fyyy
45 0.445029 1 Ag fyzz 11 -0.418494 1 Ag py
Vector 64 Occ=0.000000D+00 E= 5.546442D+00
MO Center= -2.6D-01, -2.7D-10, 2.1D-10, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.160711 1 Ag fxxy 43 -2.167411 1 Ag fyyy
45 -2.164125 1 Ag fyzz 11 2.027179 1 Ag py
8 1.636858 1 Ag py 14 -0.691154 1 Ag py
44 -0.448478 1 Ag fyyz 39 -0.445547 1 Ag fxxz
46 -0.446185 1 Ag fzzz 12 0.418017 1 Ag pz
Vector 65 Occ=0.000000D+00 E= 5.905154D+00
MO Center= -4.5D-02, 4.3D-09, -2.1D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.367687 1 Ag s 10 -2.600212 1 Ag px
40 2.364889 1 Ag fxyy 42 2.360741 1 Ag fxzz
37 2.197268 1 Ag fxxx 7 -1.474478 1 Ag px
13 1.405526 1 Ag px 25 -1.311674 1 Ag dxx
34 -1.307181 1 Ag dyy 36 -1.307444 1 Ag dzz
Vector 66 Occ=0.000000D+00 E= 6.588079D+00
MO Center= 1.6D+00, -2.1D-09, 1.0D-08, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.793492 2 O dyz 74 -0.840909 2 O dyz
67 -0.382331 2 O dyy 69 0.382159 2 O dzz
73 0.179293 2 O dyy 75 -0.179160 2 O dzz
35 0.071876 1 Ag dyz 41 0.034859 1 Ag fxyz
29 -0.025407 1 Ag dyz
Vector 67 Occ=0.000000D+00 E= 6.594723D+00
MO Center= 1.6D+00, -1.4D-09, 6.8D-09, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.926147 2 O dzz 67 0.865734 2 O dyy
68 0.763792 2 O dyz 75 0.436084 2 O dzz
73 -0.403802 2 O dyy 74 -0.357993 2 O dyz
42 -0.050071 1 Ag fxzz 10 0.047562 1 Ag px
70 -0.043221 2 O dxx 64 0.042359 2 O dxx
Vector 68 Occ=0.000000D+00 E= 6.666374D+00
MO Center= 1.6D+00, -2.6D-09, 1.3D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.922264 2 O dxz 72 -0.988545 2 O dxz
65 -0.395490 2 O dxy 71 0.203377 2 O dxy
33 -0.160657 1 Ag dxz 44 0.130497 1 Ag fyyz
46 0.130339 1 Ag fzzz 12 -0.113361 1 Ag pz
27 -0.113169 1 Ag dxz 59 0.068814 2 O pz
Vector 69 Occ=0.000000D+00 E= 6.708869D+00
MO Center= 1.6D+00, 1.9D-09, -9.3D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.922348 2 O dxy 71 -0.987077 2 O dxy
66 0.395507 2 O dxz 72 -0.203090 2 O dxz
32 -0.160005 1 Ag dxy 43 0.128299 1 Ag fyyy
45 0.128145 1 Ag fyzz 26 -0.112817 1 Ag dxy
11 -0.111436 1 Ag py 58 0.069020 2 O py
Vector 70 Occ=0.000000D+00 E= 7.069355D+00
MO Center= 1.5D+00, 3.4D-09, -1.6D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.309755 2 O s 64 -1.164306 2 O dxx
10 -0.860205 1 Ag px 4 0.810608 1 Ag s
57 -0.799820 2 O px 70 0.683335 2 O dxx
73 -0.659353 2 O dyy 75 -0.624521 2 O dzz
67 0.620656 2 O dyy 25 -0.585111 1 Ag dxx
Vector 71 Occ=0.000000D+00 E= 9.453144D+00
MO Center= -3.4D-01, 3.3D-10, -6.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.950923 1 Ag s 19 -13.795844 1 Ag dxx
22 -13.863852 1 Ag dyy 24 -13.863057 1 Ag dzz
2 -11.807135 1 Ag s 5 10.221553 1 Ag s
25 -4.115946 1 Ag dxx 28 -3.920686 1 Ag dyy
30 -3.921347 1 Ag dzz 3 3.798175 1 Ag s
Vector 72 Occ=0.000000D+00 E= 1.737247D+01
MO Center= 1.6D+00, 1.0D-11, -4.9D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.981497 2 O s 56 5.052372 2 O s
64 -3.289205 2 O dxx 67 -3.292192 2 O dyy
69 -3.289115 2 O dzz 70 -2.488543 2 O dxx
73 -2.486285 2 O dyy 75 -2.487769 2 O dzz
48 -1.984784 2 O s 60 -1.267675 2 O s
Vector 73 Occ=0.000000D+00 E= 4.620713D+01
MO Center= -2.9D-01, 1.7D-11, -1.9D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.029466 1 Ag s 2 -12.131095 1 Ag s
19 -9.310239 1 Ag dxx 22 -9.338529 1 Ag dyy
24 -9.338579 1 Ag dzz 5 7.008088 1 Ag s
3 5.658416 1 Ag s 1 3.999556 1 Ag s
25 -2.473808 1 Ag dxx 28 -2.383509 1 Ag dyy
Vector 74 Occ=0.000000D+00 E= 6.571536D+01
MO Center= 1.6D+00, -1.4D-12, 7.4D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.357666 2 O s 56 4.765913 2 O s
48 -4.225702 2 O s 47 2.688622 2 O s
64 -2.227373 2 O dxx 67 -2.228574 2 O dyy
69 -2.228546 2 O dzz 70 -2.130690 2 O dxx
73 -2.128565 2 O dyy 75 -2.128633 2 O dzz
Vector 75 Occ=0.000000D+00 E= 1.148479D+02
MO Center= -2.7D-01, 7.8D-13, -5.3D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.308367 1 Ag s 2 -5.339550 1 Ag s
19 -3.450384 1 Ag dxx 22 -3.459839 1 Ag dyy
24 -3.459845 1 Ag dzz 1 3.192553 1 Ag s
5 2.451546 1 Ag s 3 2.340682 1 Ag s
25 -0.878086 1 Ag dxx 28 -0.847636 1 Ag dyy
Final MO vectors
----------------
global array: alpha evecs[1:75,1:75], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.00010 0.19820 0.00148 -0.00000 0.00000 -0.01054
2 -0.00044 -0.71738 -0.00535 0.00000 -0.00000 0.04023
3 0.00010 0.93072 0.00967 -0.00000 0.00000 -0.06582
4 0.00104 0.41183 -0.00033 -0.00000 0.00000 -0.03041
5 0.00069 0.01882 -0.00990 0.00000 -0.00000 0.06107
6 0.00153 -0.00198 0.00006 -0.00000 0.00000 0.00140
7 -0.00011 -0.00697 0.88154 -0.00002 -0.00000 -0.08409
8 -0.00000 -0.00000 -0.00000 -0.17822 0.86486 0.00000
9 0.00000 0.00000 0.00002 0.86554 0.17808 -0.00000
10 0.00014 -0.00115 0.15555 -0.00000 -0.00000 0.00372
11 -0.00000 -0.00000 -0.00000 -0.03133 0.15375 -0.00000
12 0.00000 0.00000 0.00000 0.15218 0.03166 0.00000
13 -0.00115 0.00053 -0.00115 0.00000 -0.00000 -0.00101
14 -0.00000 0.00000 -0.00000 -0.00072 0.00355 0.00000
15 0.00000 -0.00000 0.00000 0.00350 0.00073 -0.00000
16 0.00117 0.00025 -0.00044 0.00000 -0.00000 0.00239
17 0.00000 -0.00000 0.00000 0.00003 -0.00018 0.00000
18 -0.00000 0.00000 -0.00000 -0.00016 -0.00004 -0.00000
19 -0.00063 -0.00644 -0.00322 0.00000 0.00000 0.06590
20 -0.00000 -0.00000 0.00000 0.00146 -0.00626 -0.00000
21 0.00000 0.00000 -0.00000 -0.00707 -0.00129 0.00000
22 -0.00048 -0.01375 0.00255 -0.00000 -0.00000 -0.03111
23 -0.00000 -0.00259 0.00002 -0.00000 0.00000 0.00064
24 -0.00048 -0.00772 0.00251 -0.00000 0.00000 -0.03260
25 0.00008 -0.00234 0.00089 -0.00000 0.00000 0.05051
26 -0.00000 0.00000 0.00000 0.00029 -0.00189 -0.00000
27 0.00000 -0.00000 -0.00000 -0.00141 -0.00039 0.00000
28 -0.00033 -0.00306 0.00132 -0.00000 -0.00000 -0.01852
29 -0.00000 0.00002 -0.00013 0.00000 0.00000 -0.00021
30 -0.00033 -0.00310 0.00163 -0.00000 0.00000 -0.01802
31 -0.00113 -0.00340 -0.00063 0.00000 0.00000 -0.01955
32 -0.00000 -0.00000 -0.00000 -0.00011 0.00021 0.00000
33 0.00000 0.00000 0.00000 0.00056 0.00004 -0.00000
34 0.00002 -0.00327 0.00223 -0.00000 0.00000 -0.01164
35 -0.00000 -0.00006 -0.00009 0.00000 -0.00000 0.00009
36 0.00003 -0.00313 0.00243 -0.00000 0.00000 -0.01189
37 0.00006 -0.00017 -0.00018 -0.00000 -0.00000 0.00768
38 -0.00000 -0.00000 -0.00000 0.00024 0.00175 -0.00000
39 0.00000 0.00000 0.00000 -0.00117 0.00036 0.00000
40 -0.00030 -0.00013 -0.00840 0.00000 -0.00000 -0.00819
41 -0.00001 0.00001 -0.00239 0.00000 0.00000 -0.00026
42 -0.00029 -0.00016 -0.00284 0.00000 0.00000 -0.00759
43 0.00000 0.00000 0.00000 0.00167 -0.00599 0.00000
44 -0.00000 -0.00000 -0.00000 -0.00756 -0.00391 -0.00000
45 0.00000 0.00000 -0.00000 -0.00227 -0.00030 0.00000
46 -0.00000 -0.00000 -0.00000 -0.00192 0.00005 -0.00000
47 0.55270 -0.00029 -0.00219 0.00000 -0.00000 -0.12807
48 0.46509 -0.00041 -0.00327 0.00000 0.00000 -0.19755
49 -0.00076 -0.00041 -0.00335 0.00000 0.00000 -0.02470
50 0.00000 -0.00000 -0.00000 -0.00017 0.00036 0.00000
51 -0.00000 0.00000 0.00000 0.00081 0.00007 -0.00000
52 0.01906 0.00091 0.00853 -0.00000 -0.00000 0.60940
53 0.00054 -0.00096 -0.00612 0.00000 0.00000 -0.04321
54 -0.00000 -0.00000 -0.00000 -0.00029 0.00065 0.00000
55 0.00000 0.00000 0.00000 0.00143 0.00013 -0.00000
56 0.02225 0.00073 0.00531 -0.00000 0.00000 0.41268
57 -0.00117 -0.00083 -0.00498 0.00000 -0.00000 -0.05124
58 0.00000 -0.00000 -0.00000 -0.00023 0.00066 -0.00000
59 -0.00000 0.00000 0.00000 0.00112 0.00014 0.00000
60 -0.00591 -0.00147 0.00315 -0.00000 0.00000 -0.00146
61 0.00077 0.00111 -0.00067 0.00000 -0.00000 0.01322
62 -0.00000 0.00000 0.00000 0.00008 -0.00030 -0.00000
63 0.00000 -0.00000 -0.00000 -0.00039 -0.00006 0.00000
64 -0.00513 0.00014 0.00052 -0.00000 0.00000 0.00886
65 0.00000 -0.00000 0.00000 0.00003 -0.00010 0.00000
66 -0.00000 0.00000 -0.00000 -0.00017 -0.00002 -0.00000
67 -0.00519 -0.00005 -0.00018 0.00000 0.00000 0.00778
68 -0.00007 -0.00000 -0.00002 0.00000 -0.00000 -0.00167
69 -0.00503 -0.00004 -0.00013 0.00000 -0.00000 0.01168
70 -0.00907 0.00071 0.00370 -0.00000 -0.00000 0.03685
71 -0.00000 0.00000 0.00000 0.00036 -0.00145 0.00000
72 0.00000 -0.00000 -0.00000 -0.00177 -0.00030 -0.00000
73 -0.00908 -0.00019 -0.00079 0.00000 0.00000 0.01594
74 0.00008 -0.00004 -0.00018 0.00000 -0.00000 -0.00398
75 -0.00927 -0.00009 -0.00038 0.00000 -0.00000 0.02507
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 -0.01084 -0.00000 -0.00000 0.00276 0.00328 0.00000
2 0.04167 0.00000 0.00000 -0.01083 -0.01288 -0.00000
3 -0.07146 0.00000 -0.00000 0.01669 0.01985 0.00000
4 -0.04165 0.00000 -0.00000 0.01210 0.01438 0.00000
5 0.10561 -0.00000 0.00000 -0.02676 -0.03183 0.00000
6 -0.00631 0.00000 -0.00000 0.00084 0.00100 -0.00000
7 -0.05547 0.00000 -0.00000 0.00741 0.00883 0.00000
8 -0.00000 -0.01721 0.00380 0.00000 -0.00000 0.04865
9 0.00000 -0.00348 -0.01865 -0.00000 -0.00000 0.01001
10 0.00319 -0.00000 0.00000 -0.00015 -0.00018 0.00000
11 -0.00000 0.00158 -0.00072 0.00000 -0.00000 -0.00668
12 0.00000 0.00031 0.00354 -0.00000 -0.00000 -0.00137
13 -0.01252 -0.00000 0.00000 -0.00266 -0.00317 -0.00000
14 -0.00000 0.01597 -0.00477 -0.00000 0.00000 -0.03822
15 0.00000 0.00322 0.02342 0.00000 0.00000 -0.00789
16 -0.00090 -0.00000 0.00000 -0.00004 -0.00005 0.00000
17 0.00000 0.00352 -0.00065 -0.00000 0.00000 -0.00497
18 -0.00000 0.00072 0.00322 0.00000 0.00000 -0.00103
19 0.45954 -0.00000 0.00000 0.00082 0.00099 0.00000
20 0.00000 0.91083 -0.19653 -0.00000 0.00000 0.66687
21 -0.00000 0.18467 0.96925 0.00000 0.00000 0.13677
22 -0.19379 -0.00000 -0.00000 0.16062 0.54384 0.00000
23 0.02983 0.00000 -0.00000 1.09731 -0.33221 -0.00000
24 -0.26310 0.00000 0.00000 -0.16681 -0.55121 -0.00000
25 0.27453 0.00000 0.00000 -0.00059 -0.00069 -0.00000
26 0.00000 0.53476 -0.11594 -0.00000 0.00000 0.37022
27 -0.00000 0.10841 0.57174 0.00000 0.00000 0.07592
28 -0.11594 -0.00000 -0.00000 0.09271 0.31256 0.00000
29 0.01635 0.00000 -0.00000 0.62913 -0.19035 -0.00000
30 -0.15392 0.00000 0.00000 -0.09522 -0.31554 -0.00000
31 0.03597 0.00000 -0.00000 0.00519 0.00618 -0.00000
32 0.00000 0.18902 -0.04187 -0.00000 0.00000 0.13682
33 -0.00000 0.03831 0.20640 0.00000 0.00000 0.02802
34 -0.05243 -0.00000 -0.00000 0.03750 0.11736 0.00000
35 0.00455 0.00000 -0.00000 0.22700 -0.06861 -0.00000
36 -0.06295 0.00000 -0.00000 -0.03018 -0.10861 -0.00000
37 0.00532 -0.00000 0.00000 -0.00085 -0.00101 0.00000
38 -0.00000 0.00226 -0.00069 -0.00000 0.00000 -0.02230
39 0.00000 0.00045 0.00336 0.00000 0.00000 -0.00459
40 -0.00511 -0.00000 -0.00000 -0.00075 -0.00416 -0.00000
41 -0.00040 0.00000 -0.00000 -0.01017 0.00309 0.00000
42 -0.00417 0.00000 -0.00000 0.00227 0.00597 0.00000
43 0.00000 -0.00106 0.00034 -0.00000 -0.00000 0.00485
44 -0.00000 -0.00025 -0.00166 0.00000 0.00000 0.00091
45 0.00000 -0.00098 0.00027 0.00000 -0.00000 0.00504
46 -0.00000 -0.00019 -0.00156 -0.00000 -0.00000 0.00104
47 0.02588 -0.00000 0.00000 -0.00113 -0.00134 0.00000
48 0.04057 -0.00000 0.00000 -0.00178 -0.00212 0.00000
49 -0.20391 0.00000 -0.00000 0.01765 0.02101 0.00000
50 0.00000 0.15770 -0.02518 -0.00000 0.00000 -0.26562
51 -0.00000 0.03203 0.12430 0.00000 0.00000 -0.05463
52 -0.13869 0.00000 -0.00000 0.00713 0.00847 0.00000
53 -0.30345 0.00000 -0.00000 0.02598 0.03093 0.00000
54 0.00000 0.23294 -0.03848 -0.00000 0.00000 -0.38862
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46 -0.01619 -0.00000 -2.16573 -0.44619 -0.00000 -0.00000
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49 0.00000 -1.23849 -0.00000 0.00000 0.32617 0.00001
50 -1.24675 0.00000 -0.00756 0.03799 -0.00000 -0.00000
51 -0.25771 -0.00000 0.03665 0.00783 0.00000 -0.00000
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54 1.51330 -0.00000 0.00860 -0.04355 0.00000 0.00000
55 0.31281 0.00000 -0.04167 -0.00898 -0.00000 0.00000
56 -0.00000 1.42652 0.00000 -0.00000 -0.04118 -0.00018
57 0.00000 -1.36854 -0.00000 0.00000 0.02836 0.00012
58 -0.91334 0.00000 -0.00706 0.03515 -0.00000 -0.00000
59 -0.18881 -0.00000 0.03424 0.00724 0.00000 -0.00000
60 -0.00000 0.03215 0.00000 -0.00000 -1.11271 -0.00002
61 -0.00000 0.33765 -0.00000 0.00000 0.57514 0.00000
62 0.37315 -0.00000 -0.00270 0.01255 0.00000 -0.00000
63 0.07713 0.00000 0.01311 0.00259 -0.00000 -0.00000
64 -0.00000 0.06996 -0.00000 0.00000 0.08671 0.00014
65 0.03559 -0.00000 -0.01244 0.05853 0.00000 -0.00000
66 0.00736 0.00000 0.06035 0.01207 -0.00000 -0.00000
67 0.00000 -0.00545 0.00000 0.00000 -0.02311 -0.38233
68 -0.00000 0.00036 0.00000 -0.00000 0.00260 1.79349
69 0.00000 -0.00628 0.00000 -0.00000 -0.02915 0.38216
70 0.00000 -0.18218 -0.00000 -0.00000 0.29089 -0.00011
71 0.03339 -0.00000 -0.00601 0.03037 -0.00000 0.00000
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73 0.00000 -0.29804 -0.00000 -0.00000 -0.03879 0.17929
74 0.00000 -0.00040 -0.00000 0.00000 -0.00128 -0.84091
75 0.00000 -0.29710 0.00000 0.00000 -0.03581 -0.17916
67 68 69 70 71 72
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2 0.00685 -0.00000 -0.00000 -0.15007 -11.80713 -0.11354
3 0.00876 -0.00000 0.00000 -0.12617 3.79817 -0.02920
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5 0.00091 -0.00000 -0.00000 -0.55584 10.22155 0.40673
6 0.00161 0.00000 0.00000 0.01345 -0.75293 0.29335
7 0.00442 -0.00000 0.00000 -0.01335 -0.04708 -0.04511
8 0.00000 0.01022 -0.04822 -0.00000 0.00000 -0.00000
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11 0.00000 0.02332 -0.11144 -0.00000 0.00000 -0.00000
12 -0.00000 -0.11336 -0.02293 0.00000 -0.00000 0.00000
13 0.00922 -0.00000 -0.00000 -0.33224 0.56198 -0.16299
14 0.00000 0.01174 -0.05740 -0.00000 -0.00000 -0.00000
15 -0.00000 -0.05707 -0.01181 0.00000 0.00000 0.00000
16 0.00166 0.00000 0.00000 -0.00815 0.15005 0.23314
17 0.00000 0.00200 -0.00946 -0.00000 -0.00000 -0.00000
18 -0.00000 -0.00972 -0.00195 0.00000 -0.00000 0.00000
19 0.00457 -0.00000 -0.00000 -0.10360 -13.79584 -0.15737
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21 0.00000 0.05840 0.01192 -0.00000 0.00000 -0.00000
22 0.01428 -0.00000 -0.00000 -0.23814 -13.86385 -0.15098
23 0.00214 -0.00000 0.00000 0.00007 -0.00034 -0.00001
24 0.00925 -0.00000 -0.00000 -0.23831 -13.86306 -0.15097
25 0.03225 -0.00000 0.00000 -0.58511 -4.11595 -0.04045
26 0.00000 0.02328 -0.11282 -0.00000 0.00000 -0.00000
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28 -0.00893 -0.00000 0.00000 -0.01779 -3.92069 -0.11469
29 -0.01081 0.00000 -0.00000 -0.00041 0.00028 0.00002
30 0.01644 -0.00000 -0.00000 -0.01683 -3.92135 -0.11475
31 0.00839 -0.00000 0.00000 -0.10940 -1.95493 -0.24360
32 0.00000 0.03305 -0.16000 -0.00000 -0.00000 -0.00000
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34 0.03705 -0.00000 -0.00000 0.11466 -2.22915 -0.06235
35 0.03059 -0.00000 0.00000 0.00124 -0.00013 -0.00006
36 -0.03473 0.00000 0.00000 0.11177 -2.22884 -0.06220
37 -0.01510 0.00000 -0.00000 0.20044 0.17980 0.06648
38 0.00000 0.00745 -0.03783 -0.00000 -0.00000 -0.00000
39 -0.00000 -0.03620 -0.00778 0.00000 0.00000 0.00000
40 -0.01533 0.00000 -0.00000 0.54863 0.20138 -0.03990
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42 -0.05007 0.00000 0.00000 0.54651 0.20116 -0.03986
43 -0.00000 -0.02685 0.12830 0.00000 -0.00000 0.00000
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45 -0.00000 -0.02674 0.12814 0.00000 -0.00000 0.00000
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47 -0.00121 -0.00000 -0.00000 0.00032 -0.00350 -0.04460
48 -0.00612 -0.00000 -0.00000 0.00115 -0.00071 -1.98478
49 0.00241 -0.00000 -0.00000 -0.06374 -0.00827 -0.02564
50 -0.00000 -0.00588 0.02867 0.00000 0.00000 -0.00000
51 0.00000 0.02857 0.00590 -0.00000 -0.00000 0.00000
52 0.03766 -0.00000 0.00000 -0.42456 -0.07370 7.98150
53 -0.00861 0.00000 0.00000 0.20810 -0.01340 0.06674
54 0.00000 0.00964 -0.04694 -0.00000 -0.00000 0.00000
55 -0.00000 -0.04687 -0.00966 0.00000 0.00000 -0.00000
56 -0.03135 0.00000 0.00000 1.30975 0.21332 5.05237
57 0.03597 -0.00000 -0.00000 -0.79982 -0.08904 -0.18505
58 -0.00000 -0.01416 0.06902 0.00000 0.00000 0.00000
59 0.00000 0.06881 0.01420 -0.00000 -0.00000 -0.00000
60 -0.00926 -0.00000 0.00000 0.14685 -0.99705 -1.26767
61 -0.00102 0.00000 -0.00000 -0.01495 0.54934 0.16781
62 -0.00000 -0.01118 0.05389 0.00000 -0.00000 0.00000
63 0.00000 0.05433 0.01109 -0.00000 0.00000 -0.00000
64 0.04236 -0.00000 -0.00000 -1.16431 0.02677 -3.28920
65 -0.00000 -0.39549 1.92235 0.00000 -0.00000 0.00000
66 0.00000 1.92226 0.39551 -0.00000 0.00000 -0.00000
67 0.86573 -0.00000 -0.00000 0.62066 -0.00589 -3.29219
68 0.76379 -0.00000 0.00000 0.03221 -0.00000 -0.00132
69 -0.92615 0.00000 0.00000 0.54573 -0.00588 -3.28911
70 -0.04322 0.00000 0.00000 0.68334 0.00252 -2.48854
71 0.00000 0.20338 -0.98708 -0.00000 0.00000 -0.00000
72 -0.00000 -0.98854 -0.20309 0.00000 -0.00000 0.00000
73 -0.40380 0.00000 0.00000 -0.65935 -0.05389 -2.48628
74 -0.35799 0.00000 -0.00000 -0.01498 -0.00001 0.00064
75 0.43608 -0.00000 -0.00000 -0.62452 -0.05386 -2.48777
73 74 75
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1 3.99956 0.04686 3.19255
2 -12.13110 -0.18160 -5.33955
3 5.65842 0.03824 2.34068
4 20.02947 0.42573 7.30837
5 7.00809 0.25791 2.45155
6 -0.50322 0.30580 -0.17608
7 0.00128 -0.03036 0.00082
8 0.00000 0.00000 0.00000
9 -0.00000 0.00000 -0.00000
10 -0.16795 0.01849 -0.05673
11 0.00000 -0.00000 0.00000
12 -0.00000 0.00000 -0.00000
13 0.29469 -0.19377 0.10225
14 -0.00000 -0.00000 -0.00000
15 0.00000 0.00000 0.00000
16 0.09053 0.23950 0.03259
17 -0.00000 -0.00000 -0.00000
18 0.00000 0.00000 0.00000
19 -9.31024 -0.20870 -3.45038
20 0.00000 0.00000 0.00000
21 -0.00000 -0.00000 -0.00000
22 -9.33853 -0.18757 -3.45984
23 0.00002 -0.00000 0.00000
24 -9.33858 -0.18757 -3.45984
25 -2.47381 -0.01602 -0.87809
26 0.00000 -0.00000 0.00000
27 0.00000 0.00000 0.00000
28 -2.38351 -0.09975 -0.84764
29 -0.00001 0.00000 -0.00000
30 -2.38348 -0.09976 -0.84763
31 -1.46667 -0.22602 -0.51215
32 -0.00000 -0.00000 -0.00000
33 0.00000 0.00000 0.00000
34 -1.61276 -0.02137 -0.56252
35 0.00000 -0.00001 0.00000
36 -1.61276 -0.02136 -0.56252
37 0.05409 0.03463 0.01791
38 -0.00000 -0.00000 -0.00000
39 0.00000 0.00000 0.00000
40 0.06135 -0.05770 0.01992
41 0.00001 -0.00000 0.00000
42 0.06134 -0.05770 0.01992
43 -0.00000 0.00000 -0.00000
44 0.00000 -0.00000 0.00000
45 -0.00000 0.00000 -0.00000
46 0.00000 -0.00000 0.00000
47 -0.01305 2.68862 0.00393
48 0.01471 -4.22570 -0.00785
49 -0.00409 -0.02128 -0.00150
50 0.00000 0.00000 0.00000
51 -0.00000 -0.00000 -0.00000
52 -0.04591 5.35767 -0.00010
53 -0.00204 0.06268 -0.00063
54 -0.00000 -0.00000 -0.00000
55 0.00000 0.00000 0.00000
56 0.09868 4.76591 0.04786
57 -0.04590 -0.19142 -0.01602
58 0.00000 0.00000 0.00000
59 -0.00000 -0.00000 -0.00000
60 -0.55636 -1.25175 -0.19859
61 0.30850 0.16035 0.10856
62 -0.00000 0.00000 -0.00000
63 0.00000 -0.00000 0.00000
64 0.01141 -2.22737 -0.00245
65 -0.00000 0.00000 -0.00000
66 0.00000 -0.00000 0.00000
67 0.00365 -2.22857 -0.00522
68 0.00000 -0.00001 0.00000
69 0.00365 -2.22855 -0.00522
70 0.00292 -2.13069 -0.00569
71 0.00000 -0.00000 0.00000
72 -0.00000 0.00000 -0.00000
73 -0.02028 -2.12856 -0.01307
74 -0.00000 0.00003 -0.00000
75 -0.02028 -2.12863 -0.01307
center of mass
--------------
x = -0.05367227 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 171.019211068611 0.000000000000
0.000000000000 0.000000000000 171.019211068611
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -13.000000 -13.000000 27.000000
1 1 0 0 -1.213902 -7.746382 -7.746382 14.278863
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000001 0.000000 0.000000 0.000000
2 2 0 0 -14.874288 -45.812038 -45.812038 76.749789
2 1 1 0 0.000001 0.000001 0.000001 0.000000
2 1 0 1 -0.000006 -0.000003 -0.000003 0.000000
2 0 2 0 -15.646715 -7.823358 -7.823358 0.000000
2 0 1 1 -0.292457 -0.146228 -0.146228 0.000000
2 0 0 2 -14.280628 -7.140314 -7.140314 0.000000
Task times cpu: 42.5s wall: 42.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-109485.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 27 is plotted
max element 0.23392096672640869
Task times cpu: 1.2s wall: 1.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-109485.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 28 is plotted
max element 0.22586023734664415
Task times cpu: 1.2s wall: 1.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 587 587 2.02e+04 4414 4496 0 0 7407
number of processes/call 1.00e+00 1.01e+00 1.02e+00 0.00e+00 0.00e+00
bytes total: 1.20e+08 2.18e+07 6.43e+07 0.00e+00 0.00e+00 5.93e+04
bytes remote: 1.06e+06 1.76e+05 1.54e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1625400 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 42 51
current total bytes 0 0
maximum total bytes 313592 29324408
maximum total K-bytes 314 29325
maximum total M-bytes 1 30
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,
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. 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: 44.9s wall: 45.0s
# MYMACHINENAME: Eric Bylaska - gorgon.emsl.pnl.gov :MYMACHINENAME