Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=77980
bylaska@archive.emsl.pnl.gov:chemdb2/49/18/ruo.out-863096-2023-7-2-8:37:57
argument 1 = ruo.nw
============================== echo of input deck ==============================
# NWChem Input Generation (tnt_submit5) - The current time is Sun Jul 2 08:24:08 2023
# - adding tag osmiles:[Ru+][O]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 173432
# - mformula = O1Ru1
# - name = [Ru+][O]
# - smiles = [Ru+][O]
# - csmiles = [O][Ru+]
# - InChI = InChI=1S/O.Ru/q;+1
# - InChIKey = XFBLPIPEFDRLTH-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 4
# - 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. ________________________ Ru
#
#
#
#
#
title "swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4"
#machinejob:Shirky
#vtag= osmiles:[Ru+][O]:osmiles
echo
start dft-m06-2x-173432
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Ru 1.10270 -0.07938 -0.00460
O 3.13860 -0.07938 -0.00460
end
basis "ao basis" cartesian print
O library "6-311++G(2d,2p)"
Ru library Def2-TZVP
end
ecp
Ru library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 4
xc m06-2x
iterations 5001
cgmin
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
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_Alpha_Orbital
vectors dft-m06-2x-173432.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
27
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-m06-2x-173432.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
28
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-m06-2x-173432.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
24
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-m06-2x-173432.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
25
gaussian
output lumo-beta.cube
end
task dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
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 = Erics-MacBook-Pro.local
program = nwchem
date = Sun Jul 2 08:25:26 2023
compiled = Fri_Jun_23_12:24:51_2023
source = /Users/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-495-g3c38b55184
ga revision = 5.8.0
use scalapack = F
input = ruo.nw
prefix = dft-m06-2x-173432.
data base = ./dft-m06-2x-173432.db
status = startup
nproc = 6
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ru 44.0000 -0.31321538 0.00000000 0.00000000
2 O 8.0000 1.72268462 0.00000000 0.00000000
Atomic Mass
-----------
Ru 101.903700
O 15.994910
Effective nuclear repulsion energy (a.u.) 91.4928982995
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 2.03590
XYZ format geometry
-------------------
2
geometry
Ru -0.31321538 0.00000000 0.00000000
O 1.72268462 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 Ru | 3.84729 | 2.03590
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (spherical)
-----
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
Ru (Ruthenium)
--------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.60000000E+01 -0.206340
1 S 1.39105817E+01 0.335504
2 S 4.79679714E+00 1.000000
3 S 1.15554256E+00 1.000000
4 S 5.24557412E-01 1.000000
5 S 1.07345726E-01 1.000000
6 S 3.94327602E-02 1.000000
7 P 1.11872087E+01 0.053225
7 P 6.24776887E+00 -0.227317
7 P 1.62794729E+00 0.478695
7 P 7.93264935E-01 0.502133
8 P 3.67072769E-01 1.000000
9 P 1.15000000E-01 1.000000
10 P 3.70000000E-02 1.000000
11 D 5.73418466E+00 -0.035266
11 D 2.24836863E+00 0.218025
11 D 9.83769784E-01 0.447096
12 D 4.03794456E-01 1.000000
13 D 1.49786182E-01 1.000000
14 F 9.43140000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 27 5s4p2d
Ru Def2-TZVP 14 40 6s4p3d1f
library name resolved from: environment
library file name is:
ECP "ecp basis" -> "" (cartesian)
-----
Ru (Ruthenium) Replaces 28 electrons
---------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 11.360000 -28.340616
1 U L Both 2.00 5.680000 -4.944629
2 U-s Both 2.00 11.105269 209.822971
2 U-s Both 2.00 5.414745 30.654726
2 U-s Both 2.00 11.360000 28.340616
2 U-s Both 2.00 5.680000 4.944629
3 U-p Both 2.00 9.771271 146.336182
3 U-p Both 2.00 5.073991 24.127877
3 U-p Both 2.00 11.360000 28.340616
3 U-p Both 2.00 5.680000 4.944629
4 U-d Both 2.00 7.671423 67.515897
4 U-d Both 2.00 4.136565 9.870104
4 U-d Both 2.00 11.360000 28.340616
4 U-d Both 2.00 5.680000 4.944629
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
no constraints, skipping 0.0000000000000000
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) = 5.0D-06
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 = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
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 Ru 44.0000 -0.31321538 0.00000000 0.00000000
2 O 8.0000 1.72268462 0.00000000 0.00000000
Atomic Mass
-----------
Ru 101.903700
O 15.994910
Effective nuclear repulsion energy (a.u.) 91.4928982995
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 27 5s4p2d
Ru Def2-TZVP 14 40 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 10.0 590
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: -182.52304300
Renormalizing density from 24.00 to 23
Non-variational initial energy
------------------------------
Total energy = -164.732488
1-e energy = -318.753806
2-e energy = 120.751173
HOMO = -0.706218
LUMO = -0.706218
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -169.1837410840 1.69D+00 4.76D-01 0.3
Setting level-shift to 2.60 to force positive preconditioner
2 -169.4776110116 5.11D-01 1.25D-01 0.6
3 -169.5034598419 3.75D-01 1.10D-01 1.0
4 -169.5136167641 1.58D-01 3.66D-02 1.8
ga_iter_lsolve: convergence stagnant ... aborting solve
Disabled NR: increased maxiter to ***
5 -169.5163223538 1.04D-01 2.96D-02 2.4
6 -169.5178899452 7.96D-02 1.58D-02 2.9
7 -169.5204647031 6.40D-02 1.83D-02 3.3
8 -169.5241993057 7.92D-02 1.69D-02 3.9
9 -169.5252578192 6.46D-02 3.83D-02 4.2
10 -169.5272519562 5.56D-02 2.24D-02 4.4
11 -169.5289445527 6.81D-02 1.56D-02 4.8
12 -169.5295089199 4.06D-02 1.14D-02 5.1
13 -169.5297905004 2.28D-02 7.35D-03 5.5
14 -169.5299680627 1.48D-02 4.69D-03 5.9
15 -169.5300088927 1.43D-02 3.31D-03 6.2
16 -169.5300609592 9.58D-03 2.05D-03 6.4
17 -169.5300747245 5.91D-03 1.45D-03 6.6
18 -169.5300775009 4.10D-03 7.08D-04 6.9
19 -169.5300792600 1.18D-03 4.50D-04 7.3
20 -169.5300801543 1.27D-03 3.35D-04 7.6
21 -169.5300803428 8.23D-04 2.70D-04 8.0
22 -169.5300805296 4.56D-04 9.66D-05 8.4
Total DFT energy = -169.530080529615
One electron energy = -327.982004917564
Coulomb energy = 143.358290447098
Exchange-Corr. energy = -18.176510895320
Nuclear repulsion energy = 33.270144836171
Numeric. integr. density = 23.000000592297
Total iterative time = 8.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.998767D+01
MO Center= 1.7D+00, 2.0D-13, 1.9D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552483 2 O s 42 0.469622 2 O s
Vector 2 Occ=1.000000D+00 E=-3.499446D+00
MO Center= -3.2D-01, 3.0D-10, 2.9D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.867144 1 Ru s 2 -0.658141 1 Ru s
4 0.435463 1 Ru s 1 0.156370 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.320329D+00
MO Center= -3.1D-01, 3.5D-11, 3.9D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.863184 1 Ru px 10 0.167909 1 Ru px
Vector 4 Occ=1.000000D+00 E=-2.316161D+00
MO Center= -3.2D-01, -5.3D-10, -1.4D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.834759 1 Ru py 9 0.206236 1 Ru pz
11 0.170282 1 Ru py 12 0.042070 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.316161D+00
MO Center= -3.2D-01, 6.7D-11, -3.2D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.834759 1 Ru pz 8 -0.206236 1 Ru py
12 0.170282 1 Ru pz 11 -0.042070 1 Ru py
Vector 6 Occ=1.000000D+00 E=-1.359452D+00
MO Center= 1.7D+00, -1.4D-11, -1.1D-11, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.635754 2 O s 50 0.498323 2 O s
42 -0.212111 2 O s 41 -0.128256 2 O s
7 -0.074503 1 Ru px 3 -0.054620 1 Ru s
51 -0.046145 2 O px 54 -0.036482 2 O s
2 0.029057 1 Ru s 23 0.025271 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.566039D-01
MO Center= 1.5D+00, 1.3D-11, 2.5D-11, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -0.332475 2 O pz 48 0.306616 2 O py
53 -0.269106 2 O pz 52 0.248176 2 O py
45 -0.227219 2 O pz 44 0.209546 2 O py
22 0.118125 1 Ru d 1 19 0.108937 1 Ru d -2
27 0.083992 1 Ru d 1 24 0.077459 1 Ru d -2
Vector 8 Occ=1.000000D+00 E=-7.566039D-01
MO Center= 1.5D+00, 1.6D-10, 1.5D-10, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.332475 2 O py 49 0.306616 2 O pz
52 0.269106 2 O py 53 0.248176 2 O pz
44 0.227219 2 O py 45 0.209546 2 O pz
19 0.118125 1 Ru d -2 22 -0.108937 1 Ru d 1
24 0.083992 1 Ru d -2 27 -0.077459 1 Ru d 1
Vector 9 Occ=1.000000D+00 E=-7.318689D-01
MO Center= 1.5D+00, -2.4D-10, -2.3D-10, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.428926 2 O px 51 0.368306 2 O px
43 0.289047 2 O px 23 -0.149428 1 Ru d 2
5 -0.133504 1 Ru s 3 0.129745 1 Ru s
28 -0.114744 1 Ru d 2 46 0.099570 2 O s
7 0.098916 1 Ru px 21 0.086272 1 Ru d 0
Vector 10 Occ=1.000000D+00 E=-6.391592D-01
MO Center= -3.2D-01, -2.1D-10, -2.2D-10, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.588596 1 Ru d -1 25 0.414601 1 Ru d -1
30 0.178288 1 Ru d -1
Vector 11 Occ=1.000000D+00 E=-6.194984D-01
MO Center= -1.6D-01, -5.5D-14, 6.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.522862 1 Ru d -2 24 0.362364 1 Ru d -2
22 -0.227699 1 Ru d 1 29 0.164108 1 Ru d -2
27 -0.157804 1 Ru d 1 48 -0.152185 2 O py
52 -0.142401 2 O py 44 -0.106402 2 O py
32 -0.071467 1 Ru d 1 49 -0.066274 2 O pz
Vector 12 Occ=1.000000D+00 E=-6.194984D-01
MO Center= -1.6D-01, -5.1D-10, -1.2D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.522862 1 Ru d 1 27 0.362364 1 Ru d 1
19 0.227699 1 Ru d -2 32 0.164108 1 Ru d 1
24 0.157804 1 Ru d -2 49 0.152185 2 O pz
53 0.142401 2 O pz 45 0.106402 2 O pz
29 0.071467 1 Ru d -2 48 -0.066274 2 O py
Vector 13 Occ=1.000000D+00 E=-6.170833D-01
MO Center= -3.2D-01, 1.1D-09, 1.1D-09, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.510258 1 Ru d 0 26 0.351372 1 Ru d 0
23 0.294598 1 Ru d 2 28 0.202865 1 Ru d 2
31 0.165525 1 Ru d 0 33 0.095566 1 Ru d 2
Vector 14 Occ=0.000000D+00 E=-3.637242D-01
MO Center= -1.9D-01, 3.9D-10, 3.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.425966 1 Ru d 2 5 -0.344808 1 Ru s
28 0.299909 1 Ru d 2 21 -0.245932 1 Ru d 0
3 0.215202 1 Ru s 33 0.194638 1 Ru d 2
26 -0.173153 1 Ru d 0 51 0.137761 2 O px
6 -0.126559 1 Ru s 4 0.119750 1 Ru s
Vector 15 Occ=0.000000D+00 E=-2.957795D-01
MO Center= -1.0D+00, 3.7D-11, 4.4D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.688296 1 Ru s 6 0.429994 1 Ru s
3 -0.319027 1 Ru s 4 -0.254855 1 Ru s
13 -0.226806 1 Ru px 2 0.181296 1 Ru s
23 0.167331 1 Ru d 2 7 0.165546 1 Ru px
51 0.162617 2 O px 50 -0.147868 2 O s
Vector 16 Occ=0.000000D+00 E=-1.745768D-01
MO Center= -4.0D-01, -1.9D-11, -5.8D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.710369 1 Ru pz 15 0.441861 1 Ru pz
9 -0.224733 1 Ru pz 53 -0.072214 2 O pz
49 -0.071580 2 O pz 57 -0.062707 2 O pz
17 -0.059691 1 Ru py 45 -0.049023 2 O pz
22 -0.042221 1 Ru d 1 14 -0.037128 1 Ru py
Vector 17 Occ=0.000000D+00 E=-1.745768D-01
MO Center= -4.0D-01, -7.7D-10, -1.2D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.710369 1 Ru py 14 0.441861 1 Ru py
8 -0.224733 1 Ru py 52 -0.072214 2 O py
48 -0.071580 2 O py 56 -0.062707 2 O py
18 0.059691 1 Ru pz 44 -0.049023 2 O py
19 0.042221 1 Ru d -2 15 0.037128 1 Ru pz
Vector 18 Occ=0.000000D+00 E=-1.305359D-01
MO Center= 2.2D-01, -1.8D-10, -1.8D-10, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.145046 1 Ru px 6 0.827780 1 Ru s
54 -0.651425 2 O s 13 0.330997 1 Ru px
50 -0.242916 2 O s 46 -0.151601 2 O s
23 0.147160 1 Ru d 2 51 0.133190 2 O px
55 0.119616 2 O px 28 0.088905 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-6.309424D-02
MO Center= -1.2D+00, 2.3D-09, 2.1D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.104316 1 Ru s 5 -1.683523 1 Ru s
13 0.770682 1 Ru px 54 -0.699982 2 O s
55 0.440374 2 O px 4 0.397805 1 Ru s
16 -0.314241 1 Ru px 3 0.248599 1 Ru s
2 -0.160566 1 Ru s 33 0.121797 1 Ru d 2
Vector 20 Occ=0.000000D+00 E=-1.118717D-03
MO Center= -3.9D-01, -8.5D-10, 9.2D-11, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.478539 1 Ru py 17 -1.266833 1 Ru py
8 -0.261921 1 Ru py 15 -0.222933 1 Ru pz
18 0.191012 1 Ru pz 11 -0.184661 1 Ru py
56 0.096080 2 O py 52 -0.065562 2 O py
9 0.039492 1 Ru pz 29 -0.033645 1 Ru d -2
Vector 21 Occ=0.000000D+00 E=-1.118716D-03
MO Center= -3.9D-01, -1.8D-10, -1.0D-09, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.478539 1 Ru pz 18 -1.266833 1 Ru pz
9 -0.261921 1 Ru pz 14 0.222933 1 Ru py
17 -0.191012 1 Ru py 12 -0.184661 1 Ru pz
57 0.096080 2 O pz 53 -0.065562 2 O pz
8 -0.039492 1 Ru py 32 0.033645 1 Ru d 1
Vector 22 Occ=0.000000D+00 E= 2.918390D-02
MO Center= 1.6D+00, -2.5D-09, 7.7D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.410202 2 O pz 18 -0.480627 1 Ru pz
53 -0.452629 2 O pz 56 -0.452821 2 O py
15 -0.208217 1 Ru pz 17 0.154331 1 Ru py
52 0.145341 2 O py 45 -0.102970 2 O pz
22 0.093761 1 Ru d 1 49 -0.091251 2 O pz
Vector 23 Occ=0.000000D+00 E= 2.918390D-02
MO Center= 1.6D+00, 1.5D-08, 4.8D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.410202 2 O py 17 -0.480627 1 Ru py
52 -0.452629 2 O py 57 0.452821 2 O pz
14 -0.208217 1 Ru py 18 -0.154331 1 Ru pz
53 -0.145341 2 O pz 44 -0.102970 2 O py
19 -0.093761 1 Ru d -2 48 -0.091251 2 O py
Vector 24 Occ=0.000000D+00 E= 3.069689D-02
MO Center= 2.3D+00, -1.2D-08, -1.2D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.379998 2 O px 5 0.758498 1 Ru s
51 -0.463619 2 O px 13 -0.329310 1 Ru px
16 0.231717 1 Ru px 28 -0.132158 1 Ru d 2
23 -0.124561 1 Ru d 2 47 -0.123587 2 O px
43 -0.119957 2 O px 33 0.114190 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 5.868801D-02
MO Center= 3.7D-01, -1.0D-09, -1.0D-09, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.709410 2 O s 16 -1.591970 1 Ru px
6 -1.518957 1 Ru s 50 -1.083595 2 O s
13 0.773873 1 Ru px 5 0.434866 1 Ru s
7 -0.175518 1 Ru px 46 -0.145040 2 O s
10 -0.136245 1 Ru px 4 -0.127544 1 Ru s
Vector 26 Occ=0.000000D+00 E= 1.452860D-01
MO Center= 8.7D-01, 8.1D-11, 5.6D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.480161 2 O s 5 -2.319149 1 Ru s
55 -2.138088 2 O px 13 -2.034090 1 Ru px
6 -0.876943 1 Ru s 50 -0.876992 2 O s
4 0.303982 1 Ru s 33 0.232191 1 Ru d 2
28 -0.184902 1 Ru d 2 10 0.175573 1 Ru px
Vector 27 Occ=0.000000D+00 E= 1.765785D-01
MO Center= -3.1D-01, 5.5D-11, 6.0D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.030232 1 Ru d 0 33 0.594805 1 Ru d 2
26 -0.425680 1 Ru d 0 21 -0.247812 1 Ru d 0
28 -0.245766 1 Ru d 2 23 -0.143074 1 Ru d 2
Vector 28 Occ=0.000000D+00 E= 1.892396D-01
MO Center= -3.1D-01, 1.1D-10, 1.1D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.183082 1 Ru d -1 25 -0.469983 1 Ru d -1
20 -0.293584 1 Ru d -1
Vector 29 Occ=0.000000D+00 E= 2.475338D-01
MO Center= -4.4D-02, -3.1D-11, -4.0D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.435348 1 Ru d 1 57 0.794617 2 O pz
27 -0.504381 1 Ru d 1 18 -0.308022 1 Ru pz
22 -0.271565 1 Ru d 1 15 -0.226357 1 Ru pz
53 0.077716 2 O pz 29 0.039795 1 Ru d -2
12 0.029479 1 Ru pz
Vector 30 Occ=0.000000D+00 E= 2.475338D-01
MO Center= -4.4D-02, -4.1D-10, -5.9D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.435348 1 Ru d -2 56 -0.794617 2 O py
24 -0.504381 1 Ru d -2 17 0.308022 1 Ru py
19 -0.271565 1 Ru d -2 14 0.226357 1 Ru py
52 -0.077716 2 O py 32 -0.039795 1 Ru d 1
11 -0.029479 1 Ru py
Vector 31 Occ=0.000000D+00 E= 3.589321D-01
MO Center= 1.3D-02, 4.3D-10, 4.2D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.311638 2 O s 13 -3.066937 1 Ru px
5 -2.565417 1 Ru s 33 -1.951764 1 Ru d 2
6 -1.655034 1 Ru s 55 -1.575604 2 O px
31 1.126851 1 Ru d 0 51 -0.925096 2 O px
16 -0.663577 1 Ru px 50 0.529081 2 O s
Vector 32 Occ=0.000000D+00 E= 8.134341D-01
MO Center= 1.6D+00, -1.8D-10, 2.7D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.293351 2 O pz 52 -1.118297 2 O py
57 -0.670977 2 O pz 49 -0.608806 2 O pz
56 0.580161 2 O py 48 0.526405 2 O py
18 0.206502 1 Ru pz 45 -0.195166 2 O pz
17 -0.178552 1 Ru py 44 0.168751 2 O py
Vector 33 Occ=0.000000D+00 E= 8.134341D-01
MO Center= 1.6D+00, 3.2D-09, 2.8D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.293351 2 O py 53 1.118297 2 O pz
56 -0.670977 2 O py 48 -0.608806 2 O py
57 -0.580161 2 O pz 49 -0.526405 2 O pz
17 0.206502 1 Ru py 44 -0.195166 2 O py
18 0.178552 1 Ru pz 45 -0.168751 2 O pz
Vector 34 Occ=0.000000D+00 E= 8.960062D-01
MO Center= 1.8D+00, -3.5D-10, -3.6D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.152994 2 O px 13 1.590186 1 Ru px
54 -1.525588 2 O s 5 1.186871 1 Ru s
47 -0.828698 2 O px 33 0.529763 1 Ru d 2
10 -0.446630 1 Ru px 4 -0.436529 1 Ru s
6 0.358623 1 Ru s 31 -0.305859 1 Ru d 0
Vector 35 Occ=0.000000D+00 E= 1.040578D+00
MO Center= 7.2D-01, -8.3D-10, -8.4D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.862367 1 Ru px 50 -1.786666 2 O s
10 -1.473092 1 Ru px 5 1.077032 1 Ru s
46 1.067007 2 O s 7 0.844640 1 Ru px
55 0.716650 2 O px 16 -0.453448 1 Ru px
67 -0.361220 2 O d 2 33 0.337127 1 Ru d 2
Vector 36 Occ=0.000000D+00 E= 1.167639D+00
MO Center= -2.7D-02, -3.4D-10, -2.8D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.700648 1 Ru py 12 1.313538 1 Ru pz
14 -1.148333 1 Ru py 8 -1.025770 1 Ru py
15 -0.886943 1 Ru pz 9 -0.792279 1 Ru pz
17 0.343854 1 Ru py 18 0.265584 1 Ru pz
63 -0.261359 2 O d -2 66 0.201867 2 O d 1
Vector 37 Occ=0.000000D+00 E= 1.167639D+00
MO Center= -2.7D-02, 4.7D-12, -1.3D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.700648 1 Ru pz 11 -1.313538 1 Ru py
15 -1.148333 1 Ru pz 9 -1.025770 1 Ru pz
14 0.886943 1 Ru py 8 0.792279 1 Ru py
18 0.343854 1 Ru pz 17 -0.265584 1 Ru py
66 0.261359 2 O d 1 63 0.201867 2 O d -2
Vector 38 Occ=0.000000D+00 E= 1.232340D+00
MO Center= 1.2D+00, -1.8D-08, -1.8D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -2.662975 2 O s 50 2.553706 2 O s
46 -1.510721 2 O s 55 0.951976 2 O px
10 -0.942918 1 Ru px 6 0.937438 1 Ru s
13 0.938413 1 Ru px 7 0.544729 1 Ru px
67 -0.398168 2 O d 2 51 -0.392241 2 O px
Vector 39 Occ=0.000000D+00 E= 1.250360D+00
MO Center= 1.7D+00, 1.1D-10, 1.5D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.992659 2 O d -1 35 0.091498 1 Ru f -2
30 -0.088168 1 Ru d -1 20 0.052956 1 Ru d -1
Vector 40 Occ=0.000000D+00 E= 1.250532D+00
MO Center= 1.7D+00, 1.2D-10, 1.7D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.860215 2 O d 0 67 0.496646 2 O d 2
31 -0.079103 1 Ru d 0 38 -0.069522 1 Ru f 1
40 -0.053852 1 Ru f 3 33 -0.045670 1 Ru d 2
21 0.039935 1 Ru d 0
Vector 41 Occ=0.000000D+00 E= 1.259403D+00
MO Center= 1.1D+00, 1.0D-08, -3.8D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.811007 2 O d -2 11 0.731893 1 Ru py
8 -0.475447 1 Ru py 29 0.379034 1 Ru d -2
24 -0.321251 1 Ru d -2 56 -0.312152 2 O py
14 -0.294922 1 Ru py 34 -0.296007 1 Ru f -3
66 0.270575 2 O d 1 12 -0.244181 1 Ru pz
Vector 42 Occ=0.000000D+00 E= 1.259403D+00
MO Center= 1.1D+00, 6.9D-09, 2.1D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.811007 2 O d 1 12 -0.731893 1 Ru pz
9 0.475447 1 Ru pz 32 0.379034 1 Ru d 1
27 -0.321251 1 Ru d 1 57 0.312152 2 O pz
15 0.294922 1 Ru pz 63 -0.270575 2 O d -2
39 0.250813 1 Ru f 2 11 -0.244181 1 Ru py
Vector 43 Occ=0.000000D+00 E= 1.373123D+00
MO Center= -1.8D-01, -6.3D-10, -6.3D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.160714 1 Ru s 3 -1.950302 1 Ru s
5 -1.658569 1 Ru s 54 1.189665 2 O s
10 -1.150346 1 Ru px 7 0.695820 1 Ru px
2 0.526441 1 Ru s 67 0.452981 2 O d 2
55 -0.422610 2 O px 16 -0.389515 1 Ru px
Vector 44 Occ=0.000000D+00 E= 1.602792D+00
MO Center= -3.2D-01, -1.9D-10, -2.3D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.981789 1 Ru f -2 25 -0.276007 1 Ru d -1
20 0.199462 1 Ru d -1 30 0.137927 1 Ru d -1
64 -0.106340 2 O d -1
Vector 45 Occ=0.000000D+00 E= 1.606835D+00
MO Center= -3.1D-01, 7.7D-10, -1.7D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.752967 1 Ru f 0 39 0.655892 1 Ru f 2
27 0.067981 1 Ru d 1 22 -0.046831 1 Ru d 1
32 -0.046688 1 Ru d 1 36 -0.026274 1 Ru f -1
66 -0.026280 2 O d 1
Vector 46 Occ=0.000000D+00 E= 1.606835D+00
MO Center= -3.1D-01, -1.9D-10, 7.6D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.979624 1 Ru f -1 34 0.193622 1 Ru f -3
24 0.067981 1 Ru d -2 19 -0.046831 1 Ru d -2
29 -0.046688 1 Ru d -2 63 -0.026280 2 O d -2
Vector 47 Occ=0.000000D+00 E= 1.609298D+00
MO Center= -1.4D-01, -3.0D-09, -3.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -2.962637 1 Ru s 3 2.757743 1 Ru s
5 1.766959 1 Ru s 28 0.888760 1 Ru d 2
13 0.806191 1 Ru px 2 -0.741964 1 Ru s
23 -0.688207 1 Ru d 2 10 -0.600263 1 Ru px
26 -0.513126 1 Ru d 0 55 0.506989 2 O px
Vector 48 Occ=0.000000D+00 E= 1.616495D+00
MO Center= -3.2D-01, 3.9D-10, 3.8D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.778458 1 Ru f 1 40 0.602991 1 Ru f 3
26 0.215958 1 Ru d 0 21 -0.156995 1 Ru d 0
28 0.124683 1 Ru d 2 31 -0.106833 1 Ru d 0
23 -0.090641 1 Ru d 2 65 0.087900 2 O d 0
33 -0.061680 1 Ru d 2 67 0.050749 2 O d 2
Vector 49 Occ=0.000000D+00 E= 1.630397D+00
MO Center= -2.8D-01, -2.4D-10, -2.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.650242 1 Ru d -1 20 -1.185929 1 Ru d -1
30 -0.756093 1 Ru d -1 35 0.166559 1 Ru f -2
64 0.033965 2 O d -1
Vector 50 Occ=0.000000D+00 E= 1.647332D+00
MO Center= -2.9D-01, 6.3D-11, 8.3D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.429384 1 Ru d 0 21 -1.031128 1 Ru d 0
28 0.825255 1 Ru d 2 31 -0.644996 1 Ru d 0
23 -0.595322 1 Ru d 2 33 -0.372389 1 Ru d 2
38 -0.119094 1 Ru f 1 40 -0.092250 1 Ru f 3
65 0.026921 2 O d 0
Vector 51 Occ=0.000000D+00 E= 1.665467D+00
MO Center= -3.8D-01, 3.0D-10, 9.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.193987 1 Ru d 1 22 -0.827310 1 Ru d 1
32 -0.699919 1 Ru d 1 24 -0.462515 1 Ru d -2
39 0.456626 1 Ru f 2 37 -0.435034 1 Ru f 0
19 0.320475 1 Ru d -2 29 0.271128 1 Ru d -2
34 0.241545 1 Ru f -3 57 -0.204243 2 O pz
Vector 52 Occ=0.000000D+00 E= 1.665467D+00
MO Center= -3.8D-01, 3.3D-10, -2.6D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.193987 1 Ru d -2 19 -0.827310 1 Ru d -2
29 -0.699919 1 Ru d -2 34 -0.623550 1 Ru f -3
27 0.462515 1 Ru d 1 22 -0.320475 1 Ru d 1
32 -0.271128 1 Ru d 1 56 0.204243 2 O py
39 0.176883 1 Ru f 2 37 -0.168519 1 Ru f 0
Vector 53 Occ=0.000000D+00 E= 1.767444D+00
MO Center= 1.7D-01, 2.0D-08, 6.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.124432 1 Ru d -2 19 -0.793175 1 Ru d -2
34 0.632299 1 Ru f -3 63 0.454366 2 O d -2
29 -0.425477 1 Ru d -2 52 -0.262350 2 O py
56 0.196357 2 O py 36 -0.141136 1 Ru f -1
48 0.099435 2 O py 17 -0.090178 1 Ru py
Vector 54 Occ=0.000000D+00 E= 1.767444D+00
MO Center= 1.7D-01, -7.1D-10, 1.8D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.124432 1 Ru d 1 22 -0.793175 1 Ru d 1
39 -0.498780 1 Ru f 2 66 0.454366 2 O d 1
32 -0.425477 1 Ru d 1 37 0.413449 1 Ru f 0
53 0.262350 2 O pz 57 -0.196357 2 O pz
49 -0.099435 2 O pz 18 0.090178 1 Ru pz
Vector 55 Occ=0.000000D+00 E= 1.768563D+00
MO Center= -2.1D-01, -1.8D-08, -1.8D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.342424 1 Ru s 5 -2.126256 1 Ru s
3 -1.977000 1 Ru s 54 1.863017 2 O s
13 -1.769492 1 Ru px 33 -1.084002 1 Ru d 2
28 0.888632 1 Ru d 2 55 -0.765962 2 O px
10 0.661808 1 Ru px 31 0.625849 1 Ru d 0
Vector 56 Occ=0.000000D+00 E= 2.412829D+00
MO Center= 7.1D-01, 1.1D-09, 1.1D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.311778 2 O s 51 -1.213283 2 O px
10 -1.154745 1 Ru px 28 -1.055913 1 Ru d 2
46 -0.730404 2 O s 5 -0.722256 1 Ru s
67 0.720964 2 O d 2 7 0.661523 1 Ru px
26 0.609632 1 Ru d 0 23 0.542692 1 Ru d 2
Vector 57 Occ=0.000000D+00 E= 4.716601D+00
MO Center= 1.7D+00, -1.3D-12, -4.3D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.160038 2 O py 49 -1.019703 2 O pz
44 -0.955131 2 O py 45 0.839585 2 O pz
52 -0.687679 2 O py 53 0.604488 2 O pz
56 0.282141 2 O py 57 -0.248009 2 O pz
17 -0.073676 1 Ru py 18 0.064763 1 Ru pz
Vector 58 Occ=0.000000D+00 E= 4.716601D+00
MO Center= 1.7D+00, 1.9D-11, 2.1D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.160038 2 O pz 48 1.019703 2 O py
45 -0.955131 2 O pz 44 -0.839585 2 O py
53 -0.687679 2 O pz 52 -0.604488 2 O py
57 0.282141 2 O pz 56 0.248009 2 O py
18 -0.073676 1 Ru pz 17 -0.064763 1 Ru py
Vector 59 Occ=0.000000D+00 E= 4.843733D+00
MO Center= 1.8D+00, -2.4D-11, -2.8D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.609289 2 O px 43 -1.277933 2 O px
51 -1.193242 2 O px 13 -0.392050 1 Ru px
54 0.371181 2 O s 5 -0.315150 1 Ru s
50 0.272957 2 O s 33 -0.256861 1 Ru d 2
55 0.243136 2 O px 31 0.148299 1 Ru d 0
Vector 60 Occ=0.000000D+00 E= 6.337708D+00
MO Center= 1.7D+00, -7.6D-12, -8.6D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.125344 2 O d -1 64 -0.525153 2 O d -1
30 0.037691 1 Ru d -1
Vector 61 Occ=0.000000D+00 E= 6.337717D+00
MO Center= 1.7D+00, -7.6D-12, -8.6D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.974577 2 O d 0 62 0.562672 2 O d 2
65 -0.454793 2 O d 0 67 -0.262575 2 O d 2
31 0.032501 1 Ru d 0
Vector 62 Occ=0.000000D+00 E= 6.426534D+00
MO Center= 1.7D+00, 4.4D-12, 2.9D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.831939 2 O d 1 58 0.766307 2 O d -2
66 -0.412497 2 O d 1 63 -0.379954 2 O d -2
32 -0.061190 1 Ru d 1 15 0.056125 1 Ru pz
29 -0.056362 1 Ru d -2 14 -0.051698 1 Ru py
57 -0.043090 2 O pz 56 0.039690 2 O py
Vector 63 Occ=0.000000D+00 E= 6.426534D+00
MO Center= 1.7D+00, -6.2D-12, -4.7D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.831939 2 O d -2 61 -0.766307 2 O d 1
63 -0.412497 2 O d -2 66 0.379954 2 O d 1
29 -0.061190 1 Ru d -2 14 -0.056125 1 Ru py
32 0.056362 1 Ru d 1 15 -0.051698 1 Ru pz
56 0.043090 2 O py 57 0.039690 2 O pz
Vector 64 Occ=0.000000D+00 E= 6.686456D+00
MO Center= 1.7D+00, 9.9D-12, 1.1D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.997985 2 O d 2 67 -0.635801 2 O d 2
5 0.594567 1 Ru s 60 -0.576187 2 O d 0
54 -0.510093 2 O s 51 0.505602 2 O px
13 0.370559 1 Ru px 65 0.367080 2 O d 0
10 0.328865 1 Ru px 50 -0.260465 2 O s
Vector 65 Occ=0.000000D+00 E= 2.768829D+01
MO Center= -3.0D-01, -6.6D-11, -6.4D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.216861 1 Ru s 3 -2.361961 1 Ru s
1 -1.691297 1 Ru s 4 1.541515 1 Ru s
5 -0.661618 1 Ru s 54 0.330470 2 O s
13 -0.269570 1 Ru px 55 -0.189074 2 O px
33 -0.106506 1 Ru d 2 10 0.085657 1 Ru px
Vector 66 Occ=0.000000D+00 E= 4.959279D+01
MO Center= 1.7D+00, 2.0D-13, 1.9D-13, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.335750 2 O s 41 2.246478 2 O s
50 -0.335264 2 O s 46 0.286897 2 O s
54 0.181520 2 O s 51 0.071331 2 O px
6 -0.065737 1 Ru s 16 -0.043358 1 Ru px
55 -0.040437 2 O px 5 0.037119 1 Ru s
Vector 67 Occ=0.000000D+00 E= 9.602893D+01
MO Center= -3.1D-01, -5.0D-12, -4.9D-12, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.941058 1 Ru s 2 -1.464024 1 Ru s
3 0.773786 1 Ru s 4 -0.483876 1 Ru s
5 0.206227 1 Ru s 54 -0.103182 2 O s
13 0.083987 1 Ru px 55 0.058825 2 O px
33 0.033144 1 Ru d 2 10 -0.025581 1 Ru px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.995602D+01
MO Center= 1.7D+00, 2.2D-13, 1.3D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552944 2 O s 42 0.469857 2 O s
Vector 2 Occ=1.000000D+00 E=-3.443385D+00
MO Center= -3.2D-01, 3.1D-10, 3.0D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.868687 1 Ru s 2 -0.658246 1 Ru s
4 0.434525 1 Ru s 1 0.156251 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.277986D+00
MO Center= -3.1D-01, 3.7D-11, 3.5D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.859299 1 Ru px 10 0.171550 1 Ru px
Vector 4 Occ=1.000000D+00 E=-2.235312D+00
MO Center= -3.2D-01, 8.7D-11, -2.8D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.828906 1 Ru pz 8 -0.238459 1 Ru py
12 0.164612 1 Ru pz 11 -0.047355 1 Ru py
Vector 5 Occ=1.000000D+00 E=-2.235312D+00
MO Center= -3.2D-01, -4.5D-10, -7.9D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.828906 1 Ru py 9 0.238459 1 Ru pz
11 0.164612 1 Ru py 12 0.047355 1 Ru pz
Vector 6 Occ=1.000000D+00 E=-1.225637D+00
MO Center= 1.6D+00, -8.2D-11, -8.0D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.597480 2 O s 50 0.515930 2 O s
42 -0.203542 2 O s 41 -0.124787 2 O s
7 -0.088166 1 Ru px 3 -0.068106 1 Ru s
5 0.050676 1 Ru s 54 -0.049533 2 O s
51 -0.046720 2 O px 2 0.036630 1 Ru s
Vector 7 Occ=1.000000D+00 E=-6.626684D-01
MO Center= 1.3D+00, -4.1D-11, -6.8D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.373828 2 O px 51 0.354949 2 O px
43 0.253852 2 O px 23 -0.205337 1 Ru d 2
5 -0.184314 1 Ru s 28 -0.159073 1 Ru d 2
3 0.153757 1 Ru s 46 0.123560 2 O s
21 0.118552 1 Ru d 0 7 0.101812 1 Ru px
Vector 8 Occ=1.000000D+00 E=-5.884444D-01
MO Center= 2.9D-01, 8.3D-10, 1.3D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.375229 1 Ru d 1 27 0.269472 1 Ru d 1
19 0.267402 1 Ru d -2 24 0.192036 1 Ru d -2
49 -0.169516 2 O pz 53 -0.169226 2 O pz
32 0.158304 1 Ru d 1 48 0.120804 2 O py
52 0.120597 2 O py 29 0.112813 1 Ru d -2
Vector 9 Occ=1.000000D+00 E=-5.884444D-01
MO Center= 2.9D-01, 1.6D-11, -1.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.375229 1 Ru d -2 24 0.269472 1 Ru d -2
22 -0.267402 1 Ru d 1 27 -0.192036 1 Ru d 1
48 0.169516 2 O py 52 0.169226 2 O py
29 0.158304 1 Ru d -2 49 0.120804 2 O pz
53 0.120597 2 O pz 32 -0.112813 1 Ru d 1
Vector 10 Occ=1.000000D+00 E=-5.825699D-01
MO Center= -3.2D-01, -1.1D-09, -1.2D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.493531 1 Ru d 0 26 0.350881 1 Ru d 0
23 0.284940 1 Ru d 2 28 0.202581 1 Ru d 2
31 0.190832 1 Ru d 0 33 0.110177 1 Ru d 2
Vector 11 Occ=0.000000D+00 E=-3.571567D-01
MO Center= -1.7D-01, -6.5D-10, -1.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.464757 1 Ru s 23 -0.349352 1 Ru d 2
28 -0.238436 1 Ru d 2 33 -0.232453 1 Ru d 2
3 -0.230484 1 Ru s 4 -0.217017 1 Ru s
21 0.201698 1 Ru d 0 6 0.194828 1 Ru s
51 -0.156063 2 O px 2 0.138979 1 Ru s
Vector 12 Occ=0.000000D+00 E=-3.483978D-01
MO Center= 9.6D-01, 2.8D-09, 2.9D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.272646 2 O py 53 0.268344 2 O pz
48 0.247415 2 O py 49 0.243511 2 O pz
19 -0.236504 1 Ru d -2 22 0.232772 1 Ru d 1
44 0.166197 2 O py 45 0.163574 2 O pz
24 -0.161226 1 Ru d -2 27 0.158682 1 Ru d 1
Vector 13 Occ=0.000000D+00 E=-3.483978D-01
MO Center= 9.6D-01, -3.9D-10, 7.3D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.272646 2 O pz 52 0.268344 2 O py
49 -0.247415 2 O pz 48 0.243511 2 O py
22 -0.236504 1 Ru d 1 19 -0.232772 1 Ru d -2
45 -0.166197 2 O pz 44 0.163574 2 O py
27 -0.161226 1 Ru d 1 24 -0.158682 1 Ru d -2
Vector 14 Occ=0.000000D+00 E=-3.366558D-01
MO Center= -3.1D-01, -1.6D-09, -1.9D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.516986 1 Ru d -1 30 0.360439 1 Ru d -1
25 0.353180 1 Ru d -1
Vector 15 Occ=0.000000D+00 E=-2.897607D-01
MO Center= -9.1D-01, 6.8D-10, 5.6D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.537495 1 Ru s 6 0.388868 1 Ru s
13 -0.301889 1 Ru px 23 0.230340 1 Ru d 2
3 -0.226485 1 Ru s 4 -0.224441 1 Ru s
51 0.197726 2 O px 7 0.177340 1 Ru px
28 0.168920 1 Ru d 2 47 0.169315 2 O px
Vector 16 Occ=0.000000D+00 E=-1.831200D-01
MO Center= -3.8D-01, -8.0D-10, -6.2D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.598013 1 Ru py 14 0.565085 1 Ru py
8 -0.200592 1 Ru py 18 0.169123 1 Ru pz
15 0.159811 1 Ru pz 56 -0.145898 2 O py
52 -0.136803 2 O py 48 -0.125945 2 O py
44 -0.082413 2 O py 11 -0.081347 1 Ru py
Vector 17 Occ=0.000000D+00 E=-1.831200D-01
MO Center= -3.8D-01, 1.8D-10, -5.5D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.598013 1 Ru pz 15 0.565085 1 Ru pz
9 -0.200592 1 Ru pz 17 -0.169123 1 Ru py
14 -0.159811 1 Ru py 57 -0.145898 2 O pz
53 -0.136803 2 O pz 49 -0.125945 2 O pz
45 -0.082413 2 O pz 12 -0.081347 1 Ru pz
Vector 18 Occ=0.000000D+00 E=-1.290379D-01
MO Center= 2.7D-01, -7.6D-11, -2.5D-11, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.160693 1 Ru px 6 0.826028 1 Ru s
54 -0.723196 2 O s 13 0.351501 1 Ru px
50 -0.251528 2 O s 55 0.215569 2 O px
23 0.151419 1 Ru d 2 46 -0.152123 2 O s
51 0.135945 2 O px 5 0.099857 1 Ru s
Vector 19 Occ=0.000000D+00 E=-5.424093D-02
MO Center= -1.1D+00, 2.2D-09, 2.3D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.133289 1 Ru s 5 -1.687560 1 Ru s
13 0.754643 1 Ru px 54 -0.749188 2 O s
55 0.487443 2 O px 4 0.429329 1 Ru s
16 -0.263009 1 Ru px 3 0.223704 1 Ru s
2 -0.154113 1 Ru s 33 0.143694 1 Ru d 2
Vector 20 Occ=0.000000D+00 E=-7.449715D-03
MO Center= -1.2D-01, -1.1D-09, -1.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.291732 1 Ru pz 18 -1.073839 1 Ru pz
14 0.734384 1 Ru py 17 -0.610506 1 Ru py
9 -0.189805 1 Ru pz 12 -0.189698 1 Ru pz
57 -0.150220 2 O pz 8 -0.107909 1 Ru py
11 -0.107848 1 Ru py 56 -0.085404 2 O py
Vector 21 Occ=0.000000D+00 E=-7.449715D-03
MO Center= -1.2D-01, -5.3D-10, 2.9D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.291732 1 Ru py 17 -1.073839 1 Ru py
15 -0.734384 1 Ru pz 18 0.610506 1 Ru pz
8 -0.189805 1 Ru py 11 -0.189698 1 Ru py
56 -0.150220 2 O py 9 0.107909 1 Ru pz
12 0.107848 1 Ru pz 57 0.085404 2 O pz
Vector 22 Occ=0.000000D+00 E= 3.156110D-02
MO Center= 2.3D+00, -4.6D-10, -3.2D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.351706 2 O px 5 0.871844 1 Ru s
51 -0.495067 2 O px 6 -0.331485 1 Ru s
13 -0.278317 1 Ru px 54 0.239057 2 O s
50 -0.168454 2 O s 28 -0.143208 1 Ru d 2
23 -0.132191 1 Ru d 2 47 -0.131632 2 O px
Vector 23 Occ=0.000000D+00 E= 4.340939D-02
MO Center= 1.4D+00, 5.2D-10, -3.0D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.271454 2 O py 57 -0.788960 2 O pz
17 -0.597853 1 Ru py 52 -0.492077 2 O py
18 0.370979 1 Ru pz 53 0.305343 2 O pz
48 -0.118315 2 O py 44 -0.112682 2 O py
49 0.073417 2 O pz 24 -0.069644 1 Ru d -2
Vector 24 Occ=0.000000D+00 E= 4.340939D-02
MO Center= 1.4D+00, 1.4D-09, 2.2D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.271454 2 O pz 56 0.788960 2 O py
18 -0.597853 1 Ru pz 53 -0.492077 2 O pz
17 -0.370979 1 Ru py 52 -0.305343 2 O py
49 -0.118315 2 O pz 45 -0.112682 2 O pz
48 -0.073417 2 O py 27 0.069644 1 Ru d 1
Vector 25 Occ=0.000000D+00 E= 5.554242D-02
MO Center= 2.4D-01, -1.6D-09, -1.8D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.750707 2 O s 16 -1.609008 1 Ru px
6 -1.471133 1 Ru s 50 -1.141195 2 O s
13 0.803662 1 Ru px 5 0.308102 1 Ru s
55 -0.261356 2 O px 7 -0.176514 1 Ru px
10 -0.151904 1 Ru px 46 -0.131144 2 O s
Vector 26 Occ=0.000000D+00 E= 1.410269D-01
MO Center= 7.8D-01, -1.6D-10, -1.4D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.219076 2 O s 5 -2.182413 1 Ru s
55 -2.062688 2 O px 13 -1.900528 1 Ru px
50 -0.897550 2 O s 6 -0.755702 1 Ru s
33 0.330885 1 Ru d 2 4 0.296963 1 Ru s
28 -0.213861 1 Ru d 2 31 -0.191036 1 Ru d 0
Vector 27 Occ=0.000000D+00 E= 1.461338D-01
MO Center= -3.1D-01, 7.5D-11, 6.4D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.154886 1 Ru d -1 25 -0.567423 1 Ru d -1
20 -0.360290 1 Ru d -1
Vector 28 Occ=0.000000D+00 E= 1.716333D-01
MO Center= -3.1D-01, 1.1D-11, 4.0D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.031261 1 Ru d 0 33 0.595399 1 Ru d 2
26 -0.449794 1 Ru d 0 28 -0.259689 1 Ru d 2
21 -0.253144 1 Ru d 0 23 -0.146153 1 Ru d 2
Vector 29 Occ=0.000000D+00 E= 2.426494D-01
MO Center= -6.3D-02, -3.8D-10, 4.7D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.440199 1 Ru d -2 56 -0.776252 2 O py
24 -0.544062 1 Ru d -2 17 0.321152 1 Ru py
19 -0.282982 1 Ru d -2 14 0.222752 1 Ru py
52 -0.088082 2 O py 32 0.045734 1 Ru d 1
8 -0.029055 1 Ru py
Vector 30 Occ=0.000000D+00 E= 2.426494D-01
MO Center= -6.3D-02, -2.2D-11, -3.7D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.440199 1 Ru d 1 57 0.776252 2 O pz
27 -0.544062 1 Ru d 1 18 -0.321152 1 Ru pz
22 -0.282982 1 Ru d 1 15 -0.222752 1 Ru pz
53 0.088082 2 O pz 29 -0.045734 1 Ru d -2
9 0.029055 1 Ru pz
Vector 31 Occ=0.000000D+00 E= 3.395757D-01
MO Center= 1.2D-01, 2.6D-10, 2.3D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.530100 2 O s 13 -3.209225 1 Ru px
5 -2.739616 1 Ru s 33 -1.947001 1 Ru d 2
6 -1.716254 1 Ru s 55 -1.678282 2 O px
31 1.124101 1 Ru d 0 51 -0.955464 2 O px
16 -0.663460 1 Ru px 4 0.548362 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.672822D-01
MO Center= 1.6D+00, 1.8D-10, -1.2D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.252803 2 O py 53 -1.113354 2 O pz
48 -0.653633 2 O py 56 -0.638461 2 O py
49 0.580878 2 O pz 57 0.567394 2 O pz
17 0.197366 1 Ru py 44 -0.193072 2 O py
18 -0.175397 1 Ru pz 45 0.171581 2 O pz
Vector 33 Occ=0.000000D+00 E= 8.672822D-01
MO Center= 1.6D+00, 2.5D-09, 2.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.252803 2 O pz 52 1.113354 2 O py
49 -0.653633 2 O pz 57 -0.638461 2 O pz
48 -0.580878 2 O py 56 -0.567394 2 O py
18 0.197366 1 Ru pz 45 -0.193072 2 O pz
17 0.175397 1 Ru py 44 -0.171581 2 O py
Vector 34 Occ=0.000000D+00 E= 9.101187D-01
MO Center= 1.8D+00, -1.2D-10, -1.3D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.124534 2 O px 13 1.622600 1 Ru px
54 -1.489071 2 O s 5 1.191742 1 Ru s
47 -0.851795 2 O px 33 0.522136 1 Ru d 2
10 -0.508060 1 Ru px 4 -0.447429 1 Ru s
6 0.354534 1 Ru s 7 0.334615 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.054504D+00
MO Center= 7.2D-01, -1.3D-09, -1.3D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.838227 1 Ru px 50 -1.581029 2 O s
10 -1.530267 1 Ru px 5 1.054495 1 Ru s
46 0.974403 2 O s 7 0.883887 1 Ru px
55 0.774061 2 O px 16 -0.436860 1 Ru px
67 -0.375124 2 O d 2 4 -0.341415 1 Ru s
Vector 36 Occ=0.000000D+00 E= 1.176696D+00
MO Center= -5.8D-02, 9.2D-11, -1.2D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.902321 1 Ru py 14 -1.253964 1 Ru py
8 -1.155759 1 Ru py 12 -1.026852 1 Ru pz
15 0.676876 1 Ru pz 9 0.623866 1 Ru pz
17 0.379649 1 Ru py 63 -0.271895 2 O d -2
18 -0.204930 1 Ru pz 56 0.163643 2 O py
Vector 37 Occ=0.000000D+00 E= 1.176696D+00
MO Center= -5.8D-02, -1.3D-10, 6.5D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.902321 1 Ru pz 15 -1.253964 1 Ru pz
9 -1.155759 1 Ru pz 11 1.026852 1 Ru py
14 -0.676876 1 Ru py 8 -0.623866 1 Ru py
18 0.379649 1 Ru pz 66 0.271895 2 O d 1
17 0.204930 1 Ru py 57 0.163643 2 O pz
Vector 38 Occ=0.000000D+00 E= 1.282898D+00
MO Center= 1.2D+00, -1.0D-07, -1.0D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.629063 2 O s 54 -2.519306 2 O s
46 -1.571229 2 O s 6 0.898862 1 Ru s
10 -0.882573 1 Ru px 55 0.871138 2 O px
13 0.785398 1 Ru px 7 0.513446 1 Ru px
4 0.451600 1 Ru s 3 -0.423609 1 Ru s
Vector 39 Occ=0.000000D+00 E= 1.287060D+00
MO Center= 1.1D+00, -7.5D-09, 9.3D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.856457 2 O d 1 12 -0.712073 1 Ru pz
9 0.464973 1 Ru pz 32 0.407932 1 Ru d 1
27 -0.370385 1 Ru d 1 57 0.338608 2 O pz
15 0.267945 1 Ru pz 22 0.255780 1 Ru d 1
39 0.244327 1 Ru f 2 37 -0.221735 1 Ru f 0
Vector 40 Occ=0.000000D+00 E= 1.287060D+00
MO Center= 1.1D+00, 1.1D-07, 8.5D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.856457 2 O d -2 11 0.712073 1 Ru py
8 -0.464973 1 Ru py 29 0.407932 1 Ru d -2
24 -0.370385 1 Ru d -2 56 -0.338608 2 O py
34 -0.324916 1 Ru f -3 14 -0.267945 1 Ru py
19 0.255780 1 Ru d -2 17 0.212832 1 Ru py
Vector 41 Occ=0.000000D+00 E= 1.307489D+00
MO Center= 1.7D+00, 2.8D-11, 2.5D-11, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.996861 2 O d -1 35 0.095263 1 Ru f -2
30 -0.081295 1 Ru d -1 20 0.048374 1 Ru d -1
Vector 42 Occ=0.000000D+00 E= 1.307648D+00
MO Center= 1.7D+00, 3.3D-11, 2.9D-11, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.862762 2 O d 0 67 0.498116 2 O d 2
38 -0.081293 1 Ru f 1 31 -0.077954 1 Ru d 0
40 -0.062969 1 Ru f 3 33 -0.045007 1 Ru d 2
21 0.036143 1 Ru d 0
Vector 43 Occ=0.000000D+00 E= 1.399598D+00
MO Center= -1.4D-01, -6.9D-10, -6.7D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.180407 1 Ru s 3 -1.972193 1 Ru s
5 -1.689218 1 Ru s 54 1.324775 2 O s
10 -1.099890 1 Ru px 7 0.668591 1 Ru px
2 0.532471 1 Ru s 55 -0.462565 2 O px
67 0.458207 2 O d 2 16 -0.404926 1 Ru px
Vector 44 Occ=0.000000D+00 E= 1.625085D+00
MO Center= -1.6D-01, -2.1D-09, -2.1D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -2.842662 1 Ru s 3 2.664345 1 Ru s
5 1.641977 1 Ru s 28 0.940808 1 Ru d 2
2 -0.719037 1 Ru s 23 -0.722208 1 Ru d 2
13 0.688958 1 Ru px 26 -0.543176 1 Ru d 0
10 -0.516830 1 Ru px 6 -0.456243 1 Ru s
Vector 45 Occ=0.000000D+00 E= 1.631835D+00
MO Center= -3.1D-01, -1.7D-10, 9.3D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.657004 1 Ru d -1 20 -1.217469 1 Ru d -1
30 -0.748121 1 Ru d -1 64 0.048805 2 O d -1
Vector 46 Occ=0.000000D+00 E= 1.654191D+00
MO Center= -2.6D-01, 2.8D-10, 2.5D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.773930 1 Ru f 1 40 0.599484 1 Ru f 3
26 -0.258415 1 Ru d 0 21 0.186933 1 Ru d 0
28 -0.149196 1 Ru d 2 23 0.107926 1 Ru d 2
31 0.108191 1 Ru d 0 65 0.088075 2 O d 0
33 0.062464 1 Ru d 2 67 0.050850 2 O d 2
Vector 47 Occ=0.000000D+00 E= 1.665163D+00
MO Center= -3.4D-01, 1.2D-09, 6.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.415032 1 Ru d 0 21 -1.033120 1 Ru d 0
28 0.816969 1 Ru d 2 31 -0.636246 1 Ru d 0
23 -0.596472 1 Ru d 2 33 -0.367337 1 Ru d 2
38 0.139425 1 Ru f 1 40 0.107998 1 Ru f 3
65 0.054090 2 O d 0 67 0.031229 2 O d 2
Vector 48 Occ=0.000000D+00 E= 1.673846D+00
MO Center= -2.9D-01, 2.7D-09, 2.2D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.995465 1 Ru f -2 64 -0.103639 2 O d -1
Vector 49 Occ=0.000000D+00 E= 1.674352D+00
MO Center= -3.2D-01, -3.0D-09, -8.6D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.883193 1 Ru f 0 27 -0.403927 1 Ru d 1
39 0.403228 1 Ru f 2 22 0.283758 1 Ru d 1
32 0.237235 1 Ru d 1 57 0.067120 2 O pz
66 0.056071 2 O d 1 12 -0.046444 1 Ru pz
18 -0.035071 1 Ru pz 9 0.031005 1 Ru pz
Vector 50 Occ=0.000000D+00 E= 1.674352D+00
MO Center= -3.2D-01, -1.4D-09, -6.1D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.859623 1 Ru f -1 34 0.451300 1 Ru f -3
24 -0.403927 1 Ru d -2 19 0.283758 1 Ru d -2
29 0.237235 1 Ru d -2 56 -0.067120 2 O py
63 0.056071 2 O d -2 11 0.046444 1 Ru py
17 0.035071 1 Ru py 8 -0.031005 1 Ru py
Vector 51 Occ=0.000000D+00 E= 1.699739D+00
MO Center= -3.7D-01, 4.2D-10, 4.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.299040 1 Ru d -2 19 -0.913353 1 Ru d -2
29 -0.719299 1 Ru d -2 34 -0.451458 1 Ru f -3
36 0.437801 1 Ru f -1 27 0.285148 1 Ru d 1
56 0.214608 2 O py 22 -0.200487 1 Ru d 1
32 -0.157891 1 Ru d 1 11 0.138265 1 Ru py
Vector 52 Occ=0.000000D+00 E= 1.699739D+00
MO Center= -3.7D-01, 8.3D-10, 6.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.299040 1 Ru d 1 22 -0.913353 1 Ru d 1
32 -0.719299 1 Ru d 1 39 0.622573 1 Ru f 2
24 -0.285148 1 Ru d -2 57 -0.214608 2 O pz
19 0.200487 1 Ru d -2 29 0.157891 1 Ru d -2
12 -0.138265 1 Ru pz 15 0.138069 1 Ru pz
Vector 53 Occ=0.000000D+00 E= 1.785323D+00
MO Center= -1.8D-01, 3.8D-09, 3.7D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.439064 1 Ru s 5 -2.138361 1 Ru s
3 -2.079839 1 Ru s 54 1.842302 2 O s
13 -1.771830 1 Ru px 33 -1.048910 1 Ru d 2
28 0.849396 1 Ru d 2 55 -0.776019 2 O px
10 0.726350 1 Ru px 31 0.605588 1 Ru d 0
Vector 54 Occ=0.000000D+00 E= 1.795254D+00
MO Center= 2.0D-01, 8.5D-11, -4.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.739667 1 Ru d 1 24 0.610818 1 Ru d -2
22 -0.527269 1 Ru d 1 39 -0.460212 1 Ru f 2
19 -0.435420 1 Ru d -2 34 0.432630 1 Ru f -3
66 0.373428 2 O d 1 63 0.308377 2 O d -2
37 0.306197 1 Ru f 0 32 -0.251824 1 Ru d 1
Vector 55 Occ=0.000000D+00 E= 1.795254D+00
MO Center= 2.0D-01, -3.1D-09, -2.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.739667 1 Ru d -2 27 -0.610818 1 Ru d 1
19 -0.527269 1 Ru d -2 34 0.523892 1 Ru f -3
22 0.435420 1 Ru d 1 39 0.380044 1 Ru f 2
63 0.373428 2 O d -2 66 -0.308377 2 O d 1
29 -0.251824 1 Ru d -2 37 -0.252858 1 Ru f 0
Vector 56 Occ=0.000000D+00 E= 2.419698D+00
MO Center= 7.3D-01, 1.0D-09, 1.0D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.351181 2 O s 51 -1.236292 2 O px
10 -1.141857 1 Ru px 28 -1.026858 1 Ru d 2
5 -0.758309 1 Ru s 46 -0.759060 2 O s
67 0.734947 2 O d 2 7 0.656657 1 Ru px
26 0.592857 1 Ru d 0 3 0.524455 1 Ru s
Vector 57 Occ=0.000000D+00 E= 4.807998D+00
MO Center= 1.7D+00, -3.1D-11, -2.3D-11, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.211882 2 O py 44 -1.021656 2 O py
49 0.918007 2 O pz 45 -0.773910 2 O pz
52 -0.706949 2 O py 53 -0.535518 2 O pz
56 0.290129 2 O py 57 0.219774 2 O pz
17 -0.075816 1 Ru py 18 -0.057431 1 Ru pz
Vector 58 Occ=0.000000D+00 E= 4.807998D+00
MO Center= 1.7D+00, 5.5D-12, -5.2D-12, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.211882 2 O pz 45 -1.021656 2 O pz
48 -0.918007 2 O py 44 0.773910 2 O py
53 -0.706949 2 O pz 52 0.535518 2 O py
57 0.290129 2 O pz 56 -0.219774 2 O py
18 -0.075816 1 Ru pz 17 0.057431 1 Ru py
Vector 59 Occ=0.000000D+00 E= 4.867065D+00
MO Center= 1.8D+00, 2.2D-11, 2.5D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.602452 2 O px 43 -1.282267 2 O px
51 -1.183741 2 O px 13 -0.388679 1 Ru px
54 0.370344 2 O s 5 -0.316158 1 Ru s
50 0.271523 2 O s 33 -0.253247 1 Ru d 2
55 0.239150 2 O px 31 0.146212 1 Ru d 0
Vector 60 Occ=0.000000D+00 E= 6.560301D+00
MO Center= 1.7D+00, 3.8D-10, 4.5D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.125376 2 O d -1 64 -0.516779 2 O d -1
30 0.036553 1 Ru d -1
Vector 61 Occ=0.000000D+00 E= 6.560358D+00
MO Center= 1.7D+00, 4.0D-10, 4.7D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.974604 2 O d 0 62 0.562688 2 O d 2
65 -0.447565 2 O d 0 67 -0.258402 2 O d 2
31 0.031869 1 Ru d 0
Vector 62 Occ=0.000000D+00 E= 6.561525D+00
MO Center= 1.7D+00, -3.7D-10, -4.4D-10, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.857117 2 O d -2 61 -0.738217 2 O d 1
63 -0.418045 2 O d -2 66 0.360053 2 O d 1
29 -0.061758 1 Ru d -2 14 -0.056461 1 Ru py
32 0.053191 1 Ru d 1 15 -0.048629 1 Ru pz
56 0.044123 2 O py 57 0.038002 2 O pz
Vector 63 Occ=0.000000D+00 E= 6.561525D+00
MO Center= 1.7D+00, -4.1D-10, -4.8D-10, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.857117 2 O d 1 58 0.738217 2 O d -2
66 -0.418045 2 O d 1 63 -0.360053 2 O d -2
32 -0.061758 1 Ru d 1 15 0.056461 1 Ru pz
29 -0.053191 1 Ru d -2 14 -0.048629 1 Ru py
57 -0.044123 2 O pz 56 0.038002 2 O py
Vector 64 Occ=0.000000D+00 E= 6.794389D+00
MO Center= 1.7D+00, -9.6D-12, -1.2D-11, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.998743 2 O d 2 67 -0.629076 2 O d 2
5 0.587290 1 Ru s 60 -0.576625 2 O d 0
54 -0.516704 2 O s 51 0.489825 2 O px
13 0.365623 1 Ru px 65 0.363197 2 O d 0
10 0.321907 1 Ru px 28 0.242073 1 Ru d 2
Vector 65 Occ=0.000000D+00 E= 2.766667D+01
MO Center= -3.0D-01, -4.7D-11, -4.6D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.216975 1 Ru s 3 -2.363166 1 Ru s
1 -1.690917 1 Ru s 4 1.542452 1 Ru s
5 -0.661911 1 Ru s 54 0.330679 2 O s
13 -0.269674 1 Ru px 55 -0.189167 2 O px
33 -0.106690 1 Ru d 2 10 0.085412 1 Ru px
Vector 66 Occ=0.000000D+00 E= 4.958095D+01
MO Center= 1.7D+00, 9.2D-14, 8.3D-14, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.336006 2 O s 41 2.246311 2 O s
50 -0.336253 2 O s 46 0.288035 2 O s
54 0.182352 2 O s 51 0.071332 2 O px
6 -0.065982 1 Ru s 16 -0.043509 1 Ru px
55 -0.040658 2 O px 5 0.036972 1 Ru s
Vector 67 Occ=0.000000D+00 E= 9.602263D+01
MO Center= -3.1D-01, -3.6D-12, -3.6D-12, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.941485 1 Ru s 2 -1.464839 1 Ru s
3 0.774416 1 Ru s 4 -0.484313 1 Ru s
5 0.206414 1 Ru s 54 -0.103288 2 O s
13 0.084064 1 Ru px 55 0.058882 2 O px
33 0.033191 1 Ru d 2 10 -0.025581 1 Ru px
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 10.0 590
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
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.591891 0.000000 0.000000 -0.106241 -0.000000 -0.000000
2 O 3.255402 0.000000 0.000000 0.106241 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.39 |
----------------------------------------
| WALL | 0.00 | 0.39 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -169.53008053 0.0D+00 0.10624 0.10624 0.00000 0.00000 9.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.03590 0.10624
Restricting large step in mode 1 eval= 2.8D-01 step=-3.8D-01 new=-3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 27 5s4p2d
Ru Def2-TZVP 14 40 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -169.5544350917 4.59D-01 2.48D-01 9.2
2 -169.5598267544 1.51D-01 4.20D-02 9.4
3 -169.5658403468 3.15D-02 9.09D-03 9.8
4 -169.5661538820 5.90D-03 2.69D-03 10.5
5 -169.5661672301 1.44D-03 6.52D-04 11.3
6 -169.5661675186 2.22D-04 7.18D-05 11.9
Total DFT energy = -169.566167518584
One electron energy = -333.431449354127
Coulomb energy = 145.962360589971
Exchange-Corr. energy = -18.180930565612
Nuclear repulsion energy = 36.083851811183
Numeric. integr. density = 23.000005194767
Total iterative time = 2.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.996312D+01
MO Center= 1.6D+00, -1.1D-13, -7.8D-14, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552597 2 O s 42 0.469627 2 O s
Vector 2 Occ=1.000000D+00 E=-3.529559D+00
MO Center= -2.4D-01, 1.9D-09, 1.9D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.866777 1 Ru s 2 -0.657980 1 Ru s
4 0.435595 1 Ru s 1 0.156346 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.358709D+00
MO Center= -2.3D-01, 1.0D-10, 9.6D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.857431 1 Ru px 10 0.172185 1 Ru px
Vector 4 Occ=1.000000D+00 E=-2.345219D+00
MO Center= -2.4D-01, -2.9D-09, -3.5D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.858460 1 Ru py 11 0.173830 1 Ru py
9 0.065185 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.345219D+00
MO Center= -2.4D-01, 5.1D-11, -2.4D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.858460 1 Ru pz 12 0.173830 1 Ru pz
8 -0.065185 1 Ru py
Vector 6 Occ=1.000000D+00 E=-1.336084D+00
MO Center= 1.5D+00, 9.6D-11, 1.0D-10, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.620561 2 O s 50 0.504485 2 O s
42 -0.208838 2 O s 41 -0.126382 2 O s
7 -0.111359 1 Ru px 3 -0.088302 1 Ru s
51 -0.054657 2 O px 23 0.048151 1 Ru d 2
2 0.045793 1 Ru s 28 0.037622 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.493720D-01
MO Center= 1.1D+00, 8.2D-10, 2.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.373147 2 O pz 53 0.305531 2 O pz
22 -0.285849 1 Ru d 1 45 0.253854 2 O pz
27 -0.203727 1 Ru d 1 48 0.105607 2 O py
52 0.086471 2 O py 32 -0.082906 1 Ru d 1
19 0.080900 1 Ru d -2 44 0.071845 2 O py
Vector 8 Occ=1.000000D+00 E=-7.493720D-01
MO Center= 1.1D+00, 1.4D-09, -1.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.373147 2 O py 52 0.305531 2 O py
19 0.285849 1 Ru d -2 44 0.253854 2 O py
24 0.203727 1 Ru d -2 49 -0.105607 2 O pz
53 -0.086471 2 O pz 29 0.082906 1 Ru d -2
22 0.080900 1 Ru d 1 45 -0.071845 2 O pz
Vector 9 Occ=1.000000D+00 E=-7.264890D-01
MO Center= 1.2D+00, -1.9D-09, -1.8D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.382256 2 O px 51 0.320496 2 O px
43 0.253574 2 O px 23 -0.249376 1 Ru d 2
28 -0.186302 1 Ru d 2 3 0.154179 1 Ru s
21 0.143977 1 Ru d 0 46 0.128766 2 O s
5 -0.123282 1 Ru s 26 0.107562 1 Ru d 0
Vector 10 Occ=1.000000D+00 E=-6.623372D-01
MO Center= -2.4D-01, -3.7D-10, -3.5D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.592143 1 Ru d -1 25 0.416454 1 Ru d -1
30 0.169805 1 Ru d -1
Vector 11 Occ=1.000000D+00 E=-6.399549D-01
MO Center= -2.4D-01, -9.0D-10, -8.5D-10, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.513424 1 Ru d 0 26 0.353330 1 Ru d 0
23 0.296425 1 Ru d 2 28 0.203995 1 Ru d 2
31 0.157579 1 Ru d 0 33 0.090979 1 Ru d 2
Vector 12 Occ=1.000000D+00 E=-6.217380D-01
MO Center= 2.5D-01, -1.5D-10, 9.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.519327 1 Ru d -2 24 0.357277 1 Ru d -2
48 -0.272072 2 O py 52 -0.258362 2 O py
44 -0.188762 2 O py 29 0.155601 1 Ru d -2
8 0.060362 1 Ru py 14 -0.055082 1 Ru py
Vector 13 Occ=1.000000D+00 E=-6.217380D-01
MO Center= 2.5D-01, 8.4D-10, -2.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.519327 1 Ru d 1 27 0.357277 1 Ru d 1
49 0.272072 2 O pz 53 0.258362 2 O pz
45 0.188762 2 O pz 32 0.155601 1 Ru d 1
9 -0.060362 1 Ru pz 15 0.055082 1 Ru pz
Vector 14 Occ=0.000000D+00 E=-3.746085D-01
MO Center= 5.6D-02, 6.6D-09, 6.5D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.449938 1 Ru s 23 -0.369769 1 Ru d 2
3 -0.292474 1 Ru s 28 -0.265233 1 Ru d 2
21 0.213487 1 Ru d 0 51 -0.195396 2 O px
47 -0.177321 2 O px 33 -0.168520 1 Ru d 2
2 0.158037 1 Ru s 4 -0.156100 1 Ru s
Vector 15 Occ=0.000000D+00 E=-2.934752D-01
MO Center= -9.5D-01, 2.0D-09, 2.1D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.672206 1 Ru s 6 0.411045 1 Ru s
3 -0.270429 1 Ru s 13 -0.243398 1 Ru px
4 -0.226809 1 Ru s 7 0.216022 1 Ru px
51 0.211102 2 O px 23 0.182385 1 Ru d 2
50 -0.171204 2 O s 47 0.161536 2 O px
Vector 16 Occ=0.000000D+00 E=-1.763830D-01
MO Center= -3.5D-01, -7.9D-10, -1.3D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.723315 1 Ru pz 15 0.456633 1 Ru pz
9 -0.226345 1 Ru pz 57 -0.096425 2 O pz
53 -0.089235 2 O pz 49 -0.083137 2 O pz
22 -0.059286 1 Ru d 1 45 -0.056763 2 O pz
27 -0.028137 1 Ru d 1
Vector 17 Occ=0.000000D+00 E=-1.763830D-01
MO Center= -3.5D-01, -1.3D-08, -1.3D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.723315 1 Ru py 14 0.456633 1 Ru py
8 -0.226345 1 Ru py 56 -0.096425 2 O py
52 -0.089235 2 O py 48 -0.083137 2 O py
19 0.059286 1 Ru d -2 44 -0.056763 2 O py
24 0.028137 1 Ru d -2
Vector 18 Occ=0.000000D+00 E=-1.256438D-01
MO Center= 4.2D-01, 9.9D-10, 1.0D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.215290 1 Ru px 6 0.999707 1 Ru s
54 -0.871985 2 O s 13 0.347565 1 Ru px
50 -0.256911 2 O s 51 0.151607 2 O px
23 0.147450 1 Ru d 2 46 -0.147911 2 O s
55 0.142807 2 O px 33 0.113341 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-6.962417D-02
MO Center= -1.3D+00, 2.1D-08, 2.1D-08, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.093415 1 Ru s 5 -1.477339 1 Ru s
13 0.937886 1 Ru px 54 -0.870247 2 O s
55 0.469110 2 O px 16 -0.399110 1 Ru px
4 0.357380 1 Ru s 3 0.244656 1 Ru s
2 -0.153305 1 Ru s 33 0.126635 1 Ru d 2
Vector 20 Occ=0.000000D+00 E=-6.117604D-03
MO Center= -3.0D-01, -1.4D-08, -9.1D-10, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.488480 1 Ru py 17 -1.277143 1 Ru py
8 -0.269405 1 Ru py 11 -0.175222 1 Ru py
56 0.091475 2 O py 52 -0.090216 2 O py
29 -0.050665 1 Ru d -2 15 0.049646 1 Ru pz
18 -0.042598 1 Ru pz 19 0.035112 1 Ru d -2
Vector 21 Occ=0.000000D+00 E=-6.117603D-03
MO Center= -3.0D-01, -1.5D-12, -1.3D-08, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.488480 1 Ru pz 18 -1.277143 1 Ru pz
9 -0.269405 1 Ru pz 12 -0.175222 1 Ru pz
57 0.091475 2 O pz 53 -0.090216 2 O pz
32 0.050665 1 Ru d 1 14 -0.049646 1 Ru py
17 0.042598 1 Ru py 22 -0.035112 1 Ru d 1
Vector 22 Occ=0.000000D+00 E= 3.275759D-02
MO Center= 1.5D+00, -2.5D-10, 3.0D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.534444 2 O pz 18 -0.537979 1 Ru pz
53 -0.496018 2 O pz 15 -0.245459 1 Ru pz
45 -0.106189 2 O pz 22 0.093572 1 Ru d 1
49 -0.091408 2 O pz 27 0.082207 1 Ru d 1
32 -0.065745 1 Ru d 1 56 -0.057889 2 O py
Vector 23 Occ=0.000000D+00 E= 3.275759D-02
MO Center= 1.5D+00, 3.0D-09, -1.5D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.534444 2 O py 17 -0.537979 1 Ru py
52 -0.496018 2 O py 14 -0.245459 1 Ru py
44 -0.106189 2 O py 19 -0.093572 1 Ru d -2
48 -0.091408 2 O py 24 -0.082207 1 Ru d -2
29 0.065745 1 Ru d -2 57 0.057889 2 O pz
Vector 24 Occ=0.000000D+00 E= 4.067237D-02
MO Center= 2.5D+00, -2.8D-09, -3.0D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.631327 2 O px 5 1.051881 1 Ru s
51 -0.495257 2 O px 54 -0.209069 2 O s
28 -0.144202 1 Ru d 2 23 -0.127601 1 Ru d 2
6 -0.126945 1 Ru s 47 -0.124227 2 O px
43 -0.120554 2 O px 33 0.087277 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 6.979261D-02
MO Center= 5.0D-01, -5.1D-09, -5.1D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.171847 2 O s 6 -1.646354 1 Ru s
16 -1.554353 1 Ru px 50 -1.228883 2 O s
13 0.578930 1 Ru px 55 -0.384048 2 O px
7 -0.155830 1 Ru px 46 -0.148239 2 O s
4 -0.119763 1 Ru s 10 -0.119380 1 Ru px
Vector 26 Occ=0.000000D+00 E= 1.603793D-01
MO Center= 6.0D-01, 1.3D-09, 1.3D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.682423 2 O s 5 -2.864933 1 Ru s
13 -2.205427 1 Ru px 55 -2.150782 2 O px
6 -0.742280 1 Ru s 50 -0.730985 2 O s
33 0.343702 1 Ru d 2 4 0.340001 1 Ru s
28 -0.221809 1 Ru d 2 31 -0.198436 1 Ru d 0
Vector 27 Occ=0.000000D+00 E= 1.690075D-01
MO Center= -2.3D-01, -9.5D-11, -9.2D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.029148 1 Ru d 0 33 0.594179 1 Ru d 2
26 -0.417631 1 Ru d 0 21 -0.247368 1 Ru d 0
28 -0.241119 1 Ru d 2 23 -0.142818 1 Ru d 2
Vector 28 Occ=0.000000D+00 E= 1.814782D-01
MO Center= -2.3D-01, 3.3D-10, 3.2D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.181490 1 Ru d -1 25 -0.460743 1 Ru d -1
20 -0.293432 1 Ru d -1
Vector 29 Occ=0.000000D+00 E= 2.528632D-01
MO Center= 2.8D-02, 6.5D-10, -1.3D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.496599 1 Ru d 1 57 0.873219 2 O pz
27 -0.491217 1 Ru d 1 15 -0.349888 1 Ru pz
18 -0.316535 1 Ru pz 22 -0.267331 1 Ru d 1
53 0.157177 2 O pz 29 0.102518 1 Ru d -2
56 -0.059816 2 O py 12 0.041746 1 Ru pz
Vector 30 Occ=0.000000D+00 E= 2.528632D-01
MO Center= 2.8D-02, -1.6D-09, 5.0D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.496599 1 Ru d -2 56 -0.873219 2 O py
24 -0.491217 1 Ru d -2 14 0.349888 1 Ru py
17 0.316535 1 Ru py 19 -0.267331 1 Ru d -2
52 -0.157177 2 O py 32 -0.102518 1 Ru d 1
57 -0.059816 2 O pz 11 -0.041746 1 Ru py
Vector 31 Occ=0.000000D+00 E= 3.573773D-01
MO Center= 1.3D-01, 3.2D-09, 3.1D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 5.477316 2 O s 13 -3.970180 1 Ru px
5 -3.937166 1 Ru s 33 -2.072776 1 Ru d 2
55 -1.960983 2 O px 6 -1.827403 1 Ru s
31 1.196718 1 Ru d 0 51 -1.097623 2 O px
50 0.983567 2 O s 4 0.683327 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.341983D-01
MO Center= 1.5D+00, 8.2D-11, -1.6D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.711554 2 O pz 57 -0.869689 2 O pz
49 -0.810129 2 O pz 18 0.304626 1 Ru pz
15 -0.260418 1 Ru pz 45 -0.258903 2 O pz
12 0.167658 1 Ru pz 32 0.138088 1 Ru d 1
52 0.098913 2 O py 39 0.097273 1 Ru f 2
Vector 33 Occ=0.000000D+00 E= 8.341983D-01
MO Center= 1.5D+00, -1.4D-09, 2.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.711554 2 O py 56 -0.869689 2 O py
48 -0.810129 2 O py 17 0.304626 1 Ru py
14 -0.260418 1 Ru py 44 -0.258903 2 O py
11 0.167658 1 Ru py 29 -0.138088 1 Ru d -2
34 0.117614 1 Ru f -3 53 -0.098913 2 O pz
Vector 34 Occ=0.000000D+00 E= 9.107636D-01
MO Center= 2.0D+00, 8.6D-10, 8.5D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.346682 2 O px 54 -1.982448 2 O s
13 1.677106 1 Ru px 5 1.573722 1 Ru s
47 -0.843543 2 O px 33 0.555173 1 Ru d 2
6 0.458324 1 Ru s 31 -0.320529 1 Ru d 0
4 -0.316104 1 Ru s 28 0.300928 1 Ru d 2
Vector 35 Occ=0.000000D+00 E= 1.079007D+00
MO Center= 2.7D-01, -1.8D-10, -1.6D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.223472 1 Ru px 10 -1.637335 1 Ru px
5 1.556474 1 Ru s 50 -1.552879 2 O s
7 1.011183 1 Ru px 46 0.874285 2 O s
55 0.834427 2 O px 54 -0.751793 2 O s
4 -0.487881 1 Ru s 16 -0.448767 1 Ru px
Vector 36 Occ=0.000000D+00 E= 1.125041D+00
MO Center= 4.0D-01, 1.8D-09, 9.8D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.836505 1 Ru pz 15 -1.311437 1 Ru pz
9 -1.101681 1 Ru pz 66 0.482291 2 O d 1
11 0.385281 1 Ru py 57 0.348103 2 O pz
18 0.332765 1 Ru pz 14 -0.275127 1 Ru py
8 -0.231122 1 Ru py 32 0.223297 1 Ru d 1
Vector 37 Occ=0.000000D+00 E= 1.125041D+00
MO Center= 4.0D-01, 6.5D-09, -1.6D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.836505 1 Ru py 14 -1.311437 1 Ru py
8 -1.101681 1 Ru py 63 -0.482291 2 O d -2
12 -0.385281 1 Ru pz 56 0.348103 2 O py
17 0.332765 1 Ru py 15 0.275127 1 Ru pz
9 0.231122 1 Ru pz 29 -0.223297 1 Ru d -2
Vector 38 Occ=0.000000D+00 E= 1.247267D+00
MO Center= 5.6D-01, 7.3D-09, -7.5D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.286138 1 Ru py 8 -0.798807 1 Ru py
63 0.686408 2 O d -2 14 -0.662251 1 Ru py
34 -0.352935 1 Ru f -3 17 0.329850 1 Ru py
24 -0.330967 1 Ru d -2 29 0.326770 1 Ru d -2
56 -0.285450 2 O py 19 0.263634 1 Ru d -2
Vector 39 Occ=0.000000D+00 E= 1.247267D+00
MO Center= 5.6D-01, -1.8D-09, 6.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.286138 1 Ru pz 9 -0.798807 1 Ru pz
66 -0.686408 2 O d 1 15 -0.662251 1 Ru pz
18 0.329850 1 Ru pz 27 0.330967 1 Ru d 1
32 -0.326770 1 Ru d 1 39 -0.301259 1 Ru f 2
57 -0.285450 2 O pz 22 -0.263634 1 Ru d 1
Vector 40 Occ=0.000000D+00 E= 1.256826D+00
MO Center= 1.4D+00, 4.7D-09, 4.6D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.942220 2 O s 54 -2.555191 2 O s
46 -1.656032 2 O s 6 0.842078 1 Ru s
55 0.799397 2 O px 10 -0.646004 1 Ru px
51 -0.494289 2 O px 67 -0.384948 2 O d 2
13 0.372073 1 Ru px 16 0.371572 1 Ru px
Vector 41 Occ=0.000000D+00 E= 1.264994D+00
MO Center= 1.6D+00, 1.1D-09, 1.1D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.980790 2 O d -1 35 0.184172 1 Ru f -2
30 -0.123534 1 Ru d -1
Vector 42 Occ=0.000000D+00 E= 1.265458D+00
MO Center= 1.6D+00, 1.2D-09, 1.2D-09, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.850856 2 O d 0 67 0.491242 2 O d 2
38 -0.139474 1 Ru f 1 31 -0.109461 1 Ru d 0
40 -0.108036 1 Ru f 3 33 -0.063197 1 Ru d 2
Vector 43 Occ=0.000000D+00 E= 1.354424D+00
MO Center= -2.5D-01, -1.1D-08, -1.1D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.693712 1 Ru s 3 -2.447427 1 Ru s
5 -2.255106 1 Ru s 54 1.150361 2 O s
10 -1.137580 1 Ru px 2 0.666293 1 Ru s
7 0.640068 1 Ru px 51 -0.552749 2 O px
55 -0.473525 2 O px 67 0.395532 2 O d 2
Vector 44 Occ=0.000000D+00 E= 1.584538D+00
MO Center= -2.3D-01, 1.5D-09, 6.4D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.723455 1 Ru f -1 37 0.516042 1 Ru f 0
39 0.426659 1 Ru f 2 34 0.162442 1 Ru f -3
24 0.047978 1 Ru d -2 27 0.043326 1 Ru d 1
19 -0.033773 1 Ru d -2 29 -0.032420 1 Ru d -2
22 -0.030498 1 Ru d 1 32 -0.029277 1 Ru d 1
Vector 45 Occ=0.000000D+00 E= 1.584538D+00
MO Center= -2.3D-01, -1.1D-08, -9.6D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.653313 1 Ru f -1 37 -0.571446 1 Ru f 0
39 -0.472466 1 Ru f 2 34 0.146693 1 Ru f -3
27 -0.047978 1 Ru d 1 24 0.043326 1 Ru d -2
22 0.033773 1 Ru d 1 32 0.032420 1 Ru d 1
19 -0.030498 1 Ru d -2 29 -0.029277 1 Ru d -2
Vector 46 Occ=0.000000D+00 E= 1.585702D+00
MO Center= -2.1D-01, 1.4D-08, 1.4D-08, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.944381 1 Ru f -2 25 -0.466236 1 Ru d -1
20 0.333298 1 Ru d -1 30 0.238974 1 Ru d -1
64 -0.200075 2 O d -1
Vector 47 Occ=0.000000D+00 E= 1.599366D+00
MO Center= -2.1D-01, 3.0D-09, 3.0D-09, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.754139 1 Ru f 1 40 0.584153 1 Ru f 3
26 0.359800 1 Ru d 0 21 -0.258493 1 Ru d 0
28 0.207731 1 Ru d 2 31 -0.183241 1 Ru d 0
65 0.166509 2 O d 0 23 -0.149241 1 Ru d 2
33 -0.105794 1 Ru d 2 67 0.096134 2 O d 2
Vector 48 Occ=0.000000D+00 E= 1.612546D+00
MO Center= -1.8D-01, -1.9D-09, -1.8D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.608867 1 Ru d -1 20 -1.154640 1 Ru d -1
30 -0.732492 1 Ru d -1 35 0.272917 1 Ru f -2
64 -0.036142 2 O d -1
Vector 49 Occ=0.000000D+00 E= 1.629860D+00
MO Center= -1.9D-01, -1.4D-09, -1.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.401671 1 Ru d 0 21 -1.009629 1 Ru d 0
28 0.809255 1 Ru d 2 31 -0.629068 1 Ru d 0
23 -0.582910 1 Ru d 2 33 -0.363193 1 Ru d 2
38 -0.192309 1 Ru f 1 40 -0.148962 1 Ru f 3
65 -0.028773 2 O d 0
Vector 50 Occ=0.000000D+00 E= 1.653862D+00
MO Center= -3.0D-01, -3.0D-08, -6.1D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.400711 1 Ru d -2 19 -0.967741 1 Ru d -2
29 -0.834031 1 Ru d -2 34 -0.571048 1 Ru f -3
56 0.276144 2 O py 27 -0.224576 1 Ru d 1
14 -0.167471 1 Ru py 22 0.155158 1 Ru d 1
32 0.133720 1 Ru d 1 11 0.108121 1 Ru py
Vector 51 Occ=0.000000D+00 E= 1.653862D+00
MO Center= -3.0D-01, 1.3D-09, -2.2D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.400711 1 Ru d 1 22 -0.967741 1 Ru d 1
32 -0.834031 1 Ru d 1 39 0.426127 1 Ru f 2
37 -0.392249 1 Ru f 0 57 -0.276144 2 O pz
24 0.224576 1 Ru d -2 15 0.167471 1 Ru pz
19 -0.155158 1 Ru d -2 29 -0.133720 1 Ru d -2
Vector 52 Occ=0.000000D+00 E= 1.672594D+00
MO Center= -4.2D-02, 1.2D-08, 1.2D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -2.129327 1 Ru s 3 1.957465 1 Ru s
5 1.300690 1 Ru s 28 1.117140 1 Ru d 2
23 -0.852817 1 Ru d 2 26 -0.644981 1 Ru d 0
13 0.541305 1 Ru px 2 -0.519951 1 Ru s
21 0.492374 1 Ru d 0 33 -0.450081 1 Ru d 2
Vector 53 Occ=0.000000D+00 E= 1.769506D+00
MO Center= -1.1D-01, 2.0D-09, 2.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.971641 1 Ru s 4 -2.699079 1 Ru s
54 -2.476594 2 O s 13 2.263918 1 Ru px
3 2.241144 1 Ru s 33 1.174671 1 Ru d 2
55 0.995630 2 O px 50 -0.843407 2 O s
28 -0.783310 1 Ru d 2 31 -0.678197 1 Ru d 0
Vector 54 Occ=0.000000D+00 E= 1.873326D+00
MO Center= 4.1D-01, 1.0D-10, -9.1D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.991951 1 Ru d -2 34 0.674763 1 Ru f -3
19 -0.660672 1 Ru d -2 63 0.615473 2 O d -2
52 -0.347272 2 O py 29 -0.298133 1 Ru d -2
56 0.182181 2 O py 11 0.177400 1 Ru py
36 -0.162793 1 Ru f -1 8 -0.127960 1 Ru py
Vector 55 Occ=0.000000D+00 E= 1.873326D+00
MO Center= 4.1D-01, -8.4D-11, 1.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.991951 1 Ru d 1 22 -0.660672 1 Ru d 1
66 0.615473 2 O d 1 39 -0.541906 1 Ru f 2
37 0.433758 1 Ru f 0 53 0.347272 2 O pz
32 -0.298133 1 Ru d 1 57 -0.182181 2 O pz
12 -0.177400 1 Ru pz 9 0.127960 1 Ru pz
Vector 56 Occ=0.000000D+00 E= 2.635618D+00
MO Center= 8.8D-01, 6.5D-10, 6.4D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.911413 2 O s 51 -1.721570 2 O px
10 -1.672629 1 Ru px 28 -1.117881 1 Ru d 2
3 1.093304 1 Ru s 5 -1.078260 1 Ru s
67 0.901930 2 O d 2 4 -0.884139 1 Ru s
46 -0.875905 2 O s 7 0.810580 1 Ru px
Vector 57 Occ=0.000000D+00 E= 4.752973D+00
MO Center= 1.6D+00, -3.0D-11, -2.6D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.534283 2 O pz 45 -1.263751 2 O pz
53 -0.921161 2 O pz 57 0.373017 2 O pz
48 0.189163 2 O py 44 -0.155809 2 O py
52 -0.113571 2 O py 18 -0.103642 1 Ru pz
56 0.045990 2 O py 15 0.042363 1 Ru pz
Vector 58 Occ=0.000000D+00 E= 4.752973D+00
MO Center= 1.6D+00, -2.0D-10, 2.7D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.534283 2 O py 44 -1.263751 2 O py
52 -0.921161 2 O py 56 0.373017 2 O py
49 -0.189163 2 O pz 45 0.155809 2 O pz
53 0.113571 2 O pz 17 -0.103642 1 Ru py
57 -0.045990 2 O pz 14 0.042363 1 Ru py
Vector 59 Occ=0.000000D+00 E= 4.905500D+00
MO Center= 1.7D+00, 2.3D-10, 2.3D-10, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.606013 2 O px 43 -1.280451 2 O px
51 -1.136740 2 O px 54 0.675502 2 O s
13 -0.582061 1 Ru px 5 -0.492293 1 Ru s
33 -0.335549 1 Ru d 2 50 0.230504 2 O s
28 0.205778 1 Ru d 2 6 -0.203152 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.382573D+00
MO Center= 1.6D+00, 5.7D-11, 5.7D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.125646 2 O d -1 64 -0.524994 2 O d -1
30 0.041757 1 Ru d -1
Vector 61 Occ=0.000000D+00 E= 6.382606D+00
MO Center= 1.6D+00, 5.8D-11, 5.8D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.974838 2 O d 0 62 0.562823 2 O d 2
65 -0.454659 2 O d 0 67 -0.262498 2 O d 2
31 0.035995 1 Ru d 0
Vector 62 Occ=0.000000D+00 E= 6.495346D+00
MO Center= 1.6D+00, -4.7D-11, 2.7D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.127513 2 O d 1 66 -0.579273 2 O d 1
58 -0.126420 2 O d -2 27 -0.089159 1 Ru d 1
15 0.075969 1 Ru pz 32 -0.073945 1 Ru d 1
53 -0.073266 2 O pz 63 0.064950 2 O d -2
39 0.061005 1 Ru f 2 57 -0.052827 2 O pz
Vector 63 Occ=0.000000D+00 E= 6.495346D+00
MO Center= 1.6D+00, 1.0D-11, -6.4D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.127513 2 O d -2 63 -0.579273 2 O d -2
61 0.126420 2 O d 1 24 -0.089159 1 Ru d -2
14 -0.075969 1 Ru py 34 -0.074718 1 Ru f -3
29 -0.073945 1 Ru d -2 52 0.073266 2 O py
66 -0.064950 2 O d 1 56 0.052827 2 O py
Vector 64 Occ=0.000000D+00 E= 6.817791D+00
MO Center= 1.6D+00, -8.3D-11, -8.2D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.011842 2 O d 2 5 0.822200 1 Ru s
67 -0.732775 2 O d 2 51 0.713643 2 O px
54 -0.618531 2 O s 60 -0.584187 2 O d 0
10 0.547072 1 Ru px 50 -0.543318 2 O s
13 0.458272 1 Ru px 65 0.423068 2 O d 0
Vector 65 Occ=0.000000D+00 E= 2.773369D+01
MO Center= -2.2D-01, -4.5D-10, -4.4D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.228348 1 Ru s 3 -2.400498 1 Ru s
1 -1.694556 1 Ru s 4 1.586287 1 Ru s
5 -0.739046 1 Ru s 54 0.444146 2 O s
13 -0.325687 1 Ru px 55 -0.235933 2 O px
10 0.135327 1 Ru px 33 -0.118948 1 Ru d 2
Vector 66 Occ=0.000000D+00 E= 4.963470D+01
MO Center= 1.6D+00, 5.6D-14, 5.2D-14, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.337419 2 O s 41 2.246679 2 O s
50 -0.386852 2 O s 46 0.301701 2 O s
54 0.145175 2 O s 51 0.111526 2 O px
5 0.089329 1 Ru s 13 0.074999 1 Ru px
6 -0.059547 1 Ru s 10 0.055885 1 Ru px
Vector 67 Occ=0.000000D+00 E= 9.602836D+01
MO Center= -2.3D-01, -3.4D-11, -3.4D-11, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.943410 1 Ru s 2 -1.469591 1 Ru s
3 0.786408 1 Ru s 4 -0.497904 1 Ru s
5 0.231472 1 Ru s 54 -0.138996 2 O s
13 0.101750 1 Ru px 55 0.073638 2 O px
10 -0.039855 1 Ru px 33 0.036994 1 Ru d 2
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.993918D+01
MO Center= 1.6D+00, -9.9D-14, -1.2D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552943 2 O s 42 0.469829 2 O s
Vector 2 Occ=1.000000D+00 E=-3.458396D+00
MO Center= -2.4D-01, 2.6D-09, 2.5D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.869254 1 Ru s 2 -0.658432 1 Ru s
4 0.434498 1 Ru s 1 0.156300 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.289616D+00
MO Center= -2.2D-01, -6.6D-11, -7.8D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.856765 1 Ru px 10 0.171094 1 Ru px
Vector 4 Occ=1.000000D+00 E=-2.249047D+00
MO Center= -2.4D-01, 8.5D-10, -1.4D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.813498 1 Ru pz 8 -0.290662 1 Ru py
12 0.159832 1 Ru pz 11 -0.057108 1 Ru py
Vector 5 Occ=1.000000D+00 E=-2.249047D+00
MO Center= -2.4D-01, -3.1D-09, -7.7D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.813498 1 Ru py 9 0.290662 1 Ru pz
11 0.159832 1 Ru py 12 0.057108 1 Ru pz
Vector 6 Occ=1.000000D+00 E=-1.238038D+00
MO Center= 1.5D+00, -9.9D-12, -9.3D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.587942 2 O s 50 0.514842 2 O s
42 -0.201675 2 O s 7 -0.125595 1 Ru px
41 -0.123128 2 O s 3 -0.097692 1 Ru s
51 -0.057214 2 O px 23 0.055847 1 Ru d 2
2 0.051974 1 Ru s 5 0.045401 1 Ru s
Vector 7 Occ=1.000000D+00 E=-6.822258D-01
MO Center= 1.2D+00, 1.2D-09, 1.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.363624 2 O px 51 0.319864 2 O px
23 -0.251421 1 Ru d 2 43 0.242928 2 O px
28 -0.191206 1 Ru d 2 3 0.157596 1 Ru s
21 0.145158 1 Ru d 0 46 0.140483 2 O s
5 -0.139344 1 Ru s 50 0.126127 2 O s
Vector 8 Occ=1.000000D+00 E=-6.123802D-01
MO Center= 6.6D-01, -1.1D-09, -3.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.386175 1 Ru d 1 27 0.282130 1 Ru d 1
49 -0.274732 2 O pz 53 -0.269224 2 O pz
45 -0.183212 2 O pz 32 0.162805 1 Ru d 1
15 -0.049595 1 Ru pz 9 0.048076 1 Ru pz
66 -0.033189 2 O d 1
Vector 9 Occ=1.000000D+00 E=-6.123802D-01
MO Center= 6.6D-01, -4.3D-09, -1.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.386175 1 Ru d -2 24 0.282130 1 Ru d -2
48 0.274732 2 O py 52 0.269224 2 O py
44 0.183212 2 O py 29 0.162805 1 Ru d -2
14 0.049595 1 Ru py 8 -0.048076 1 Ru py
63 -0.033189 2 O d -2
Vector 10 Occ=1.000000D+00 E=-5.982704D-01
MO Center= -2.4D-01, -3.4D-11, -4.9D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.495018 1 Ru d 0 26 0.352105 1 Ru d 0
23 0.285799 1 Ru d 2 28 0.203288 1 Ru d 2
31 0.186753 1 Ru d 0 33 0.107822 1 Ru d 2
Vector 11 Occ=0.000000D+00 E=-3.646961D-01
MO Center= -1.1D-01, 2.1D-08, 2.1D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.537278 1 Ru s 23 -0.290063 1 Ru d 2
3 -0.285538 1 Ru s 4 -0.254274 1 Ru s
33 -0.225736 1 Ru d 2 6 0.200821 1 Ru s
28 -0.198330 1 Ru d 2 51 -0.172116 2 O px
2 0.170094 1 Ru s 21 0.167468 1 Ru d 0
Vector 12 Occ=0.000000D+00 E=-3.509445D-01
MO Center= -2.4D-01, 1.7D-08, 1.8D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.517489 1 Ru d -1 30 0.360837 1 Ru d -1
25 0.352345 1 Ru d -1
Vector 13 Occ=0.000000D+00 E=-3.401155D-01
MO Center= 5.3D-01, -4.1D-08, -4.2D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.309695 1 Ru d 1 53 0.265261 2 O pz
19 -0.260496 1 Ru d -2 49 0.229582 2 O pz
52 0.223121 2 O py 27 0.209287 1 Ru d 1
48 0.193110 2 O py 24 -0.176038 1 Ru d -2
32 0.157106 1 Ru d 1 45 0.156594 2 O pz
Vector 14 Occ=0.000000D+00 E=-3.401155D-01
MO Center= 5.3D-01, 1.9D-10, 4.4D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.309695 1 Ru d -2 52 -0.265261 2 O py
22 0.260496 1 Ru d 1 48 -0.229582 2 O py
53 0.223121 2 O pz 24 0.209287 1 Ru d -2
49 0.193110 2 O pz 27 0.176038 1 Ru d 1
29 0.157106 1 Ru d -2 44 -0.156594 2 O py
Vector 15 Occ=0.000000D+00 E=-2.889083D-01
MO Center= -8.6D-01, 1.1D-08, 1.1D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.436739 1 Ru s 13 -0.372691 1 Ru px
6 0.344206 1 Ru s 23 0.243198 1 Ru d 2
51 0.227562 2 O px 7 0.218741 1 Ru px
47 0.192468 2 O px 4 -0.186700 1 Ru s
28 0.176501 1 Ru d 2 16 -0.165558 1 Ru px
Vector 16 Occ=0.000000D+00 E=-1.865330D-01
MO Center= -3.0D-01, 8.4D-09, 3.8D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.624022 1 Ru py 17 0.599534 1 Ru py
8 -0.200194 1 Ru py 56 -0.174704 2 O py
52 -0.165228 2 O py 48 -0.145508 2 O py
19 0.125016 1 Ru d -2 24 0.102385 1 Ru d -2
44 -0.096963 2 O py 11 -0.093051 1 Ru py
Vector 17 Occ=0.000000D+00 E=-1.865330D-01
MO Center= -3.0D-01, 3.8D-09, 8.6D-09, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.624022 1 Ru pz 18 0.599534 1 Ru pz
9 -0.200194 1 Ru pz 57 -0.174704 2 O pz
53 -0.165228 2 O pz 49 -0.145508 2 O pz
22 -0.125016 1 Ru d 1 27 -0.102385 1 Ru d 1
45 -0.096963 2 O pz 12 -0.093051 1 Ru pz
Vector 18 Occ=0.000000D+00 E=-1.208810D-01
MO Center= 5.3D-01, -1.0D-08, -1.0D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.202422 1 Ru px 6 1.050802 1 Ru s
54 -0.988595 2 O s 13 0.412251 1 Ru px
50 -0.265900 2 O s 55 0.254991 2 O px
23 0.166783 1 Ru d 2 5 0.158962 1 Ru s
51 0.159497 2 O px 46 -0.153768 2 O s
Vector 19 Occ=0.000000D+00 E=-5.517832D-02
MO Center= -1.3D+00, 1.2D-08, 1.1D-08, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.109305 1 Ru s 5 -1.500187 1 Ru s
13 0.913631 1 Ru px 54 -0.910186 2 O s
55 0.502279 2 O px 4 0.402024 1 Ru s
16 -0.373958 1 Ru px 3 0.212375 1 Ru s
2 -0.145348 1 Ru s 33 0.135140 1 Ru d 2
Vector 20 Occ=0.000000D+00 E=-1.028718D-02
MO Center= -8.1D-02, 1.2D-09, -6.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.457146 1 Ru pz 18 -1.244949 1 Ru pz
14 -0.218696 1 Ru py 12 -0.211251 1 Ru pz
9 -0.209886 1 Ru pz 17 0.186849 1 Ru py
57 -0.139879 2 O pz 32 0.064799 1 Ru d 1
27 -0.043006 1 Ru d 1 22 -0.041310 1 Ru d 1
Vector 21 Occ=0.000000D+00 E=-1.028718D-02
MO Center= -8.1D-02, -9.4D-09, -1.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.457146 1 Ru py 17 -1.244949 1 Ru py
15 0.218696 1 Ru pz 11 -0.211251 1 Ru py
8 -0.209886 1 Ru py 18 -0.186849 1 Ru pz
56 -0.139879 2 O py 29 -0.064799 1 Ru d -2
24 0.043006 1 Ru d -2 19 0.041310 1 Ru d -2
Vector 22 Occ=0.000000D+00 E= 4.182337D-02
MO Center= 2.4D+00, -1.4D-08, -1.4D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.552463 2 O px 5 1.063979 1 Ru s
51 -0.506237 2 O px 6 -0.291944 1 Ru s
28 -0.167066 1 Ru d 2 50 -0.145120 2 O s
23 -0.143008 1 Ru d 2 47 -0.132425 2 O px
43 -0.125944 2 O px 33 0.107763 1 Ru d 2
Vector 23 Occ=0.000000D+00 E= 4.716228D-02
MO Center= 1.3D+00, 1.1D-08, 2.3D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.512849 2 O py 17 -0.699758 1 Ru py
52 -0.574867 2 O py 57 0.197889 2 O pz
44 -0.124996 2 O py 48 -0.124226 2 O py
18 -0.091532 1 Ru pz 24 -0.087101 1 Ru d -2
19 -0.078515 1 Ru d -2 29 0.077878 1 Ru d -2
Vector 24 Occ=0.000000D+00 E= 4.716228D-02
MO Center= 1.3D+00, -2.9D-10, 8.3D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.512849 2 O pz 18 -0.699758 1 Ru pz
53 -0.574867 2 O pz 56 -0.197889 2 O py
45 -0.124996 2 O pz 49 -0.124226 2 O pz
17 0.091532 1 Ru py 27 0.087101 1 Ru d 1
22 0.078515 1 Ru d 1 32 -0.077878 1 Ru d 1
Vector 25 Occ=0.000000D+00 E= 7.002089D-02
MO Center= 4.4D-01, -2.9D-10, -3.3D-10, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.109799 2 O s 6 -1.568649 1 Ru s
16 -1.562885 1 Ru px 50 -1.273268 2 O s
13 0.656743 1 Ru px 55 -0.429292 2 O px
10 -0.146603 1 Ru px 7 -0.141299 1 Ru px
46 -0.141489 2 O s 4 -0.130120 1 Ru s
Vector 26 Occ=0.000000D+00 E= 1.310175D-01
MO Center= -2.3D-01, -4.6D-10, -5.2D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.154134 1 Ru d -1 25 -0.565627 1 Ru d -1
20 -0.361839 1 Ru d -1
Vector 27 Occ=0.000000D+00 E= 1.513596D-01
MO Center= 4.9D-01, -2.5D-09, -2.5D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.066927 2 O s 5 -2.455126 1 Ru s
55 -1.983585 2 O px 13 -1.772658 1 Ru px
50 -0.829752 2 O s 33 0.560753 1 Ru d 2
6 -0.518546 1 Ru s 31 -0.323751 1 Ru d 0
4 0.287831 1 Ru s 28 -0.274011 1 Ru d 2
Vector 28 Occ=0.000000D+00 E= 1.617887D-01
MO Center= -2.3D-01, -4.1D-11, -4.4D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.030561 1 Ru d 0 33 0.594995 1 Ru d 2
26 -0.445278 1 Ru d 0 28 -0.257081 1 Ru d 2
21 -0.253454 1 Ru d 0 23 -0.146331 1 Ru d 2
Vector 29 Occ=0.000000D+00 E= 2.413816D-01
MO Center= 6.9D-02, -7.6D-09, -2.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.505090 1 Ru d -2 56 -0.897278 2 O py
24 -0.547822 1 Ru d -2 14 0.368064 1 Ru py
17 0.340541 1 Ru py 19 -0.277247 1 Ru d -2
52 -0.152701 2 O py 8 -0.047763 1 Ru py
32 0.029485 1 Ru d 1 11 -0.027683 1 Ru py
Vector 30 Occ=0.000000D+00 E= 2.413816D-01
MO Center= 6.9D-02, -2.4D-09, -8.0D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.505090 1 Ru d 1 57 0.897278 2 O pz
27 -0.547822 1 Ru d 1 15 -0.368064 1 Ru pz
18 -0.340541 1 Ru pz 22 -0.277247 1 Ru d 1
53 0.152701 2 O pz 9 0.047763 1 Ru pz
29 -0.029485 1 Ru d -2 12 0.027683 1 Ru pz
Vector 31 Occ=0.000000D+00 E= 3.320418D-01
MO Center= 3.4D-01, 8.9D-09, 8.8D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 5.918507 2 O s 5 -4.296457 1 Ru s
13 -4.239237 1 Ru px 55 -2.184542 2 O px
33 -2.036579 1 Ru d 2 6 -1.930326 1 Ru s
31 1.175819 1 Ru d 0 51 -1.135263 2 O px
50 0.905143 2 O s 4 0.740854 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.821565D-01
MO Center= 1.5D+00, -9.9D-10, -3.3D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.649135 2 O py 48 -0.844098 2 O py
56 -0.830582 2 O py 53 0.351255 2 O pz
17 0.289317 1 Ru py 44 -0.258410 2 O py
14 -0.244807 1 Ru py 49 -0.179788 2 O pz
57 -0.176909 2 O pz 11 0.167230 1 Ru py
Vector 33 Occ=0.000000D+00 E= 8.821565D-01
MO Center= 1.5D+00, 3.6D-11, -5.9D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.649135 2 O pz 49 -0.844098 2 O pz
57 -0.830582 2 O pz 52 -0.351255 2 O py
18 0.289317 1 Ru pz 45 -0.258410 2 O pz
15 -0.244807 1 Ru pz 48 0.179788 2 O py
56 0.176909 2 O py 12 0.167230 1 Ru pz
Vector 34 Occ=0.000000D+00 E= 9.161188D-01
MO Center= 2.0D+00, 8.5D-10, 8.3D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.349111 2 O px 54 -1.894619 2 O s
13 1.682879 1 Ru px 5 1.557977 1 Ru s
47 -0.862727 2 O px 33 0.554391 1 Ru d 2
6 0.438384 1 Ru s 50 -0.322474 2 O s
31 -0.320078 1 Ru d 0 4 -0.314112 1 Ru s
Vector 35 Occ=0.000000D+00 E= 1.095111D+00
MO Center= 2.8D-01, -1.2D-10, -9.9D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.140392 1 Ru px 10 -1.660557 1 Ru px
5 1.482037 1 Ru s 50 -1.431125 2 O s
7 1.031206 1 Ru px 46 0.831752 2 O s
55 0.834761 2 O px 54 -0.734698 2 O s
4 -0.489041 1 Ru s 16 -0.443138 1 Ru px
Vector 36 Occ=0.000000D+00 E= 1.141951D+00
MO Center= 3.3D-01, 3.1D-09, 4.6D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.579897 1 Ru pz 11 1.113894 1 Ru py
15 -1.091862 1 Ru pz 9 -0.956668 1 Ru pz
14 -0.769809 1 Ru py 8 -0.674491 1 Ru py
66 0.378641 2 O d 1 18 0.284066 1 Ru pz
57 0.275531 2 O pz 63 -0.266958 2 O d -2
Vector 37 Occ=0.000000D+00 E= 1.141951D+00
MO Center= 3.3D-01, -7.8D-11, -1.5D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.579897 1 Ru py 12 -1.113894 1 Ru pz
14 -1.091862 1 Ru py 8 -0.956668 1 Ru py
15 0.769809 1 Ru pz 9 0.674491 1 Ru pz
63 -0.378641 2 O d -2 17 0.284066 1 Ru py
56 0.275531 2 O py 66 -0.266958 2 O d 1
Vector 38 Occ=0.000000D+00 E= 1.269598D+00
MO Center= 6.4D-01, 1.8D-09, 6.0D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.091980 1 Ru pz 9 -0.683249 1 Ru pz
66 -0.658429 2 O d 1 15 -0.530572 1 Ru pz
11 0.458158 1 Ru py 27 0.338904 1 Ru d 1
32 -0.316127 1 Ru d 1 8 -0.286668 1 Ru py
18 0.287648 1 Ru pz 57 -0.286731 2 O pz
Vector 39 Occ=0.000000D+00 E= 1.269598D+00
MO Center= 6.4D-01, 1.5D-09, -2.7D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.091980 1 Ru py 8 -0.683249 1 Ru py
63 0.658429 2 O d -2 14 -0.530572 1 Ru py
12 -0.458158 1 Ru pz 24 -0.338904 1 Ru d -2
34 -0.332644 1 Ru f -3 29 0.316127 1 Ru d -2
9 0.286668 1 Ru pz 17 0.287648 1 Ru py
Vector 40 Occ=0.000000D+00 E= 1.291343D+00
MO Center= 1.4D+00, 9.4D-10, 9.2D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.956489 2 O s 54 -2.564855 2 O s
46 -1.678197 2 O s 6 0.806852 1 Ru s
55 0.778093 2 O px 10 -0.517560 1 Ru px
51 -0.425883 2 O px 67 -0.398620 2 O d 2
16 0.393621 1 Ru px 5 0.337874 1 Ru s
Vector 41 Occ=0.000000D+00 E= 1.301954D+00
MO Center= 1.6D+00, 5.7D-10, 5.8D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.853162 2 O d 0 67 0.492573 2 O d 2
38 -0.143213 1 Ru f 1 31 -0.114122 1 Ru d 0
40 -0.110932 1 Ru f 3 33 -0.065889 1 Ru d 2
26 0.036006 1 Ru d 0
Vector 42 Occ=0.000000D+00 E= 1.302592D+00
MO Center= 1.6D+00, 5.8D-10, 5.6D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.988262 2 O d -1 35 0.165486 1 Ru f -2
30 -0.123251 1 Ru d -1 25 0.033692 1 Ru d -1
Vector 43 Occ=0.000000D+00 E= 1.388474D+00
MO Center= -2.9D-01, -6.3D-09, -6.3D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.759884 1 Ru s 3 -2.508498 1 Ru s
5 -2.317746 1 Ru s 10 -1.150904 1 Ru px
54 1.103862 2 O s 2 0.683240 1 Ru s
7 0.651281 1 Ru px 51 -0.623481 2 O px
55 -0.459693 2 O px 50 0.416664 2 O s
Vector 44 Occ=0.000000D+00 E= 1.616989D+00
MO Center= -2.4D-01, 1.4D-09, 1.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.656474 1 Ru d -1 20 -1.217121 1 Ru d -1
30 -0.745876 1 Ru d -1 35 -0.032597 1 Ru f -2
Vector 45 Occ=0.000000D+00 E= 1.648574D+00
MO Center= -2.0D-01, -1.0D-08, -1.1D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.410977 1 Ru d 0 21 -1.029346 1 Ru d 0
28 0.814628 1 Ru d 2 31 -0.628132 1 Ru d 0
23 -0.594293 1 Ru d 2 33 -0.362652 1 Ru d 2
38 -0.150082 1 Ru f 1 40 -0.116253 1 Ru f 3
65 -0.029746 2 O d 0
Vector 46 Occ=0.000000D+00 E= 1.653207D+00
MO Center= -2.0D-01, -4.9D-10, -2.6D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.762977 1 Ru f 1 40 0.591000 1 Ru f 3
26 0.281883 1 Ru d 0 21 -0.205661 1 Ru d 0
65 0.170846 2 O d 0 28 0.162745 1 Ru d 2
31 -0.144221 1 Ru d 0 23 -0.118738 1 Ru d 2
67 0.098638 2 O d 2 33 -0.083266 1 Ru d 2
Vector 47 Occ=0.000000D+00 E= 1.658305D+00
MO Center= -2.4D-01, 1.0D-08, -1.2D-12, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.909948 1 Ru f -1 34 0.357812 1 Ru f -3
24 -0.299176 1 Ru d -2 19 0.211679 1 Ru d -2
29 0.175391 1 Ru d -2 37 -0.095144 1 Ru f 0
11 0.062658 1 Ru py 39 -0.056656 1 Ru f 2
56 -0.056855 2 O py 8 -0.038541 1 Ru py
Vector 48 Occ=0.000000D+00 E= 1.658305D+00
MO Center= -2.4D-01, 2.6D-09, 1.3D-08, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.840103 1 Ru f 0 39 0.500262 1 Ru f 2
27 -0.299176 1 Ru d 1 22 0.211679 1 Ru d 1
32 0.175391 1 Ru d 1 36 0.103054 1 Ru f -1
12 -0.062658 1 Ru pz 57 0.056855 2 O pz
34 0.040523 1 Ru f -3 9 0.038541 1 Ru pz
Vector 49 Occ=0.000000D+00 E= 1.677108D+00
MO Center= -1.7D-01, -6.9D-09, -7.0D-09, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.985810 1 Ru f -2 64 -0.184153 2 O d -1
25 0.051917 1 Ru d -1 20 -0.037197 1 Ru d -1
Vector 50 Occ=0.000000D+00 E= 1.685855D+00
MO Center= -7.4D-02, -5.1D-08, -5.1D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -1.844973 1 Ru s 3 1.724096 1 Ru s
28 1.192235 1 Ru d 2 5 0.996654 1 Ru s
23 -0.903779 1 Ru d 2 26 -0.688337 1 Ru d 0
33 -0.548258 1 Ru d 2 21 0.521797 1 Ru d 0
2 -0.460952 1 Ru s 6 -0.440376 1 Ru s
Vector 51 Occ=0.000000D+00 E= 1.693169D+00
MO Center= -2.9D-01, 2.7D-08, -4.1D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.358567 1 Ru d -2 19 -0.952582 1 Ru d -2
29 -0.770394 1 Ru d -2 34 -0.451209 1 Ru f -3
27 0.419756 1 Ru d 1 36 0.323025 1 Ru f -1
22 -0.294319 1 Ru d 1 56 0.256898 2 O py
32 -0.238028 1 Ru d 1 14 -0.175341 1 Ru py
Vector 52 Occ=0.000000D+00 E= 1.693169D+00
MO Center= -2.9D-01, 2.3D-08, 5.3D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.358567 1 Ru d 1 22 -0.952582 1 Ru d 1
32 -0.770394 1 Ru d 1 39 0.531682 1 Ru f 2
24 -0.419756 1 Ru d -2 19 0.294319 1 Ru d -2
57 -0.256898 2 O pz 29 0.238028 1 Ru d -2
15 0.175341 1 Ru pz 37 -0.158900 1 Ru f 0
Vector 53 Occ=0.000000D+00 E= 1.797412D+00
MO Center= -8.1D-02, 2.2D-09, 2.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -2.956256 1 Ru s 4 2.820455 1 Ru s
54 2.417891 2 O s 3 -2.372406 1 Ru s
13 -2.233471 1 Ru px 33 -1.090789 1 Ru d 2
55 -1.005813 2 O px 50 0.760733 2 O s
10 0.712766 1 Ru px 28 0.681278 1 Ru d 2
Vector 54 Occ=0.000000D+00 E= 1.908507D+00
MO Center= 4.1D-01, -3.6D-10, 1.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.857336 1 Ru d 1 66 0.585942 2 O d 1
22 -0.574908 1 Ru d 1 39 -0.556185 1 Ru f 2
37 0.411870 1 Ru f 0 53 0.332176 2 O pz
24 -0.290755 1 Ru d -2 32 -0.234021 1 Ru d 1
34 -0.225935 1 Ru f -3 63 -0.198715 2 O d -2
Vector 55 Occ=0.000000D+00 E= 1.908507D+00
MO Center= 4.1D-01, -2.4D-10, -7.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.857336 1 Ru d -2 34 0.666204 1 Ru f -3
63 0.585942 2 O d -2 19 -0.574908 1 Ru d -2
52 -0.332176 2 O py 27 0.290755 1 Ru d 1
29 -0.234021 1 Ru d -2 66 0.198715 2 O d 1
22 -0.194973 1 Ru d 1 39 -0.188623 1 Ru f 2
Vector 56 Occ=0.000000D+00 E= 2.648464D+00
MO Center= 8.8D-01, 5.1D-10, 5.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.935145 2 O s 51 -1.727559 2 O px
10 -1.667353 1 Ru px 3 1.102977 1 Ru s
28 -1.099589 1 Ru d 2 5 -1.090142 1 Ru s
67 0.906659 2 O d 2 46 -0.895375 2 O s
4 -0.889849 1 Ru s 7 0.809057 1 Ru px
Vector 57 Occ=0.000000D+00 E= 4.811810D+00
MO Center= 1.6D+00, -1.8D-10, 1.6D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.517036 2 O py 44 -1.269558 2 O py
52 -0.902683 2 O py 56 0.366444 2 O py
49 -0.196941 2 O pz 45 0.164814 2 O pz
53 0.117186 2 O pz 17 -0.101843 1 Ru py
57 -0.047572 2 O pz 14 0.041225 1 Ru py
Vector 58 Occ=0.000000D+00 E= 4.811810D+00
MO Center= 1.6D+00, -3.7D-11, -2.3D-10, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.517036 2 O pz 45 -1.269558 2 O pz
53 -0.902683 2 O pz 57 0.366444 2 O pz
48 0.196941 2 O py 44 -0.164814 2 O py
52 -0.117186 2 O py 18 -0.101843 1 Ru pz
56 0.047572 2 O py 15 0.041225 1 Ru pz
Vector 59 Occ=0.000000D+00 E= 4.919918D+00
MO Center= 1.7D+00, 2.1D-10, 2.1D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.601794 2 O px 43 -1.283196 2 O px
51 -1.132392 2 O px 54 0.673562 2 O s
13 -0.577380 1 Ru px 5 -0.492534 1 Ru s
33 -0.331093 1 Ru d 2 50 0.229659 2 O s
6 -0.201788 1 Ru s 28 0.198577 1 Ru d 2
Vector 60 Occ=0.000000D+00 E= 6.524432D+00
MO Center= 1.6D+00, -7.3D-11, -7.4D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.125664 2 O d -1 64 -0.518081 2 O d -1
30 0.040519 1 Ru d -1
Vector 61 Occ=0.000000D+00 E= 6.524499D+00
MO Center= 1.6D+00, -7.1D-11, -7.2D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.974854 2 O d 0 62 0.562832 2 O d 2
65 -0.448705 2 O d 0 67 -0.259060 2 O d 2
31 0.035381 1 Ru d 0
Vector 62 Occ=0.000000D+00 E= 6.570290D+00
MO Center= 1.6D+00, 4.6D-11, 8.7D-11, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.125276 2 O d -2 63 -0.572205 2 O d -2
61 0.145736 2 O d 1 24 -0.088634 1 Ru d -2
14 -0.074499 1 Ru py 34 -0.073777 1 Ru f -3
66 -0.074107 2 O d 1 29 -0.072593 1 Ru d -2
52 0.069615 2 O py 56 0.053117 2 O py
Vector 63 Occ=0.000000D+00 E= 6.570290D+00
MO Center= 1.6D+00, 7.6D-11, 3.6D-11, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.125276 2 O d 1 66 -0.572205 2 O d 1
58 -0.145736 2 O d -2 27 -0.088634 1 Ru d 1
15 0.074499 1 Ru pz 63 0.074107 2 O d -2
32 -0.072593 1 Ru d 1 53 -0.069615 2 O pz
39 0.060240 1 Ru f 2 57 -0.053117 2 O pz
Vector 64 Occ=0.000000D+00 E= 6.883255D+00
MO Center= 1.6D+00, 2.8D-11, 2.8D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.012283 2 O d 2 5 0.812880 1 Ru s
67 -0.726795 2 O d 2 51 0.698884 2 O px
54 -0.619677 2 O s 60 -0.584442 2 O d 0
10 0.540164 1 Ru px 50 -0.522303 2 O s
13 0.451735 1 Ru px 65 0.419616 2 O d 0
Vector 65 Occ=0.000000D+00 E= 2.770686D+01
MO Center= -2.2D-01, -3.8D-10, -3.7D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.228439 1 Ru s 3 -2.401931 1 Ru s
1 -1.694033 1 Ru s 4 1.587369 1 Ru s
5 -0.739297 1 Ru s 54 0.444430 2 O s
13 -0.325833 1 Ru px 55 -0.236057 2 O px
10 0.135119 1 Ru px 33 -0.119113 1 Ru d 2
Vector 66 Occ=0.000000D+00 E= 4.961865D+01
MO Center= 1.6D+00, 3.1D-13, 3.1D-13, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.337568 2 O s 41 2.246578 2 O s
50 -0.387359 2 O s 46 0.302318 2 O s
54 0.145541 2 O s 51 0.111556 2 O px
5 0.089313 1 Ru s 13 0.074983 1 Ru px
6 -0.059660 1 Ru s 10 0.055954 1 Ru px
Vector 67 Occ=0.000000D+00 E= 9.602081D+01
MO Center= -2.3D-01, -2.9D-11, -2.8D-11, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.943979 1 Ru s 2 -1.470676 1 Ru s
3 0.787237 1 Ru s 4 -0.498477 1 Ru s
5 0.231728 1 Ru s 54 -0.139167 2 O s
13 0.101867 1 Ru px 55 0.073725 2 O px
10 -0.039876 1 Ru px 33 0.037050 1 Ru d 2
Line search:
step= 1.00 grad=-3.2D-02 hess=-4.2D-03 energy= -169.566168 mode=negative
new step= 2.00 predicted energy= -169.610684
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 Ru 44.0000 -0.15446221 0.00000000 0.00000000
2 O 8.0000 1.56393144 0.00000000 0.00000000
Atomic Mass
-----------
Ru 101.903700
O 15.994910
Effective nuclear repulsion energy (a.u.) 108.3979748079
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
10.8000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 27 5s4p2d
Ru Def2-TZVP 14 40 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -169.5867285258 6.30D-01 2.92D-01 12.2
2 -169.5931804815 1.86D-01 5.91D-02 12.5
3 -169.5965657498 1.71D-02 6.89D-03 13.0
4 -169.5970385554 7.84D-03 3.32D-03 13.7
5 -169.5970447371 5.96D-04 1.62D-04 14.3
6 -169.5970448965 1.70D-04 3.74D-05 14.8
Total DFT energy = -169.597044896468
One electron energy = -339.914405242027
Coulomb energy = 149.156242563465
Exchange-Corr. energy = -18.256327602614
Nuclear repulsion energy = 39.417445384708
Numeric. integr. density = 23.000001706411
Total iterative time = 2.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.994724D+01
MO Center= 1.6D+00, -3.6D-14, 2.1D-14, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552631 2 O s 42 0.469607 2 O s
Vector 2 Occ=1.000000D+00 E=-3.540938D+00
MO Center= -1.5D-01, 2.5D-09, 2.4D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.865651 1 Ru s 2 -0.657455 1 Ru s
4 0.435662 1 Ru s 1 0.156256 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.381235D+00
MO Center= -1.4D-01, -7.7D-11, -8.2D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.850290 1 Ru px 10 0.173693 1 Ru px
46 0.037663 2 O s
Vector 4 Occ=1.000000D+00 E=-2.355509D+00
MO Center= -1.6D-01, -3.5D-09, -3.0D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.658215 1 Ru py 9 0.554567 1 Ru pz
11 0.133506 1 Ru py 12 0.112483 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.355509D+00
MO Center= -1.6D-01, 1.1D-10, -3.5D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.658215 1 Ru pz 8 -0.554567 1 Ru py
12 0.133506 1 Ru pz 11 -0.112483 1 Ru py
Vector 6 Occ=1.000000D+00 E=-1.337031D+00
MO Center= 1.4D+00, -4.6D-11, -4.4D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.605543 2 O s 50 0.511451 2 O s
42 -0.205636 2 O s 7 -0.158636 1 Ru px
3 -0.125849 1 Ru s 41 -0.124506 2 O s
23 0.075488 1 Ru d 2 2 0.065742 1 Ru s
51 -0.064113 2 O px 28 0.052774 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.721954D-01
MO Center= 8.8D-01, 1.9D-10, -1.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.255465 1 Ru d -2 48 0.256347 2 O py
22 0.238583 1 Ru d 1 49 -0.239407 2 O pz
52 0.208560 2 O py 53 -0.194778 2 O pz
24 0.182582 1 Ru d -2 44 0.172802 2 O py
27 0.170517 1 Ru d 1 45 -0.161383 2 O pz
Vector 8 Occ=1.000000D+00 E=-7.721954D-01
MO Center= 8.8D-01, 2.1D-09, 2.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.255465 1 Ru d 1 49 0.256347 2 O pz
19 0.238583 1 Ru d -2 48 0.239407 2 O py
53 0.208560 2 O pz 52 0.194778 2 O py
27 -0.182582 1 Ru d 1 45 0.172802 2 O pz
24 0.170517 1 Ru d -2 44 0.161383 2 O py
Vector 9 Occ=1.000000D+00 E=-7.451258D-01
MO Center= 1.0D+00, -2.3D-09, -2.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.359719 2 O px 23 -0.297720 1 Ru d 2
51 0.280718 2 O px 43 0.236761 2 O px
28 -0.216214 1 Ru d 2 21 0.171889 1 Ru d 0
3 0.151742 1 Ru s 46 0.147262 2 O s
50 0.135577 2 O s 26 0.124831 1 Ru d 0
Vector 10 Occ=1.000000D+00 E=-6.701728D-01
MO Center= -1.6D-01, 6.5D-10, 6.7D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.592209 1 Ru d -1 25 0.417750 1 Ru d -1
30 0.167435 1 Ru d -1
Vector 11 Occ=1.000000D+00 E=-6.476578D-01
MO Center= -1.6D-01, -3.5D-10, -2.8D-10, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.513569 1 Ru d 0 26 0.354686 1 Ru d 0
23 0.296509 1 Ru d 2 28 0.204778 1 Ru d 2
31 0.155028 1 Ru d 0 33 0.089505 1 Ru d 2
Vector 12 Occ=1.000000D+00 E=-6.018855D-01
MO Center= 4.4D-01, 1.9D-10, 5.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.376009 1 Ru d -2 22 0.313049 1 Ru d 1
24 0.259156 1 Ru d -2 48 -0.239409 2 O py
52 -0.239304 2 O py 27 0.215762 1 Ru d 1
49 0.199322 2 O pz 53 0.199234 2 O pz
44 -0.164757 2 O py 45 0.137170 2 O pz
Vector 13 Occ=1.000000D+00 E=-6.018855D-01
MO Center= 4.4D-01, -1.9D-09, -2.2D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.376009 1 Ru d 1 19 -0.313049 1 Ru d -2
27 0.259156 1 Ru d 1 49 0.239409 2 O pz
53 0.239304 2 O pz 24 -0.215762 1 Ru d -2
48 0.199322 2 O py 52 0.199234 2 O py
45 0.164757 2 O pz 44 0.137170 2 O py
Vector 14 Occ=0.000000D+00 E=-3.656744D-01
MO Center= 1.1D-01, 7.3D-09, 7.0D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.600833 1 Ru s 3 -0.377545 1 Ru s
23 -0.293598 1 Ru d 2 28 -0.215482 1 Ru d 2
4 -0.210226 1 Ru s 2 0.204476 1 Ru s
51 -0.194617 2 O px 6 0.181783 1 Ru s
47 -0.179277 2 O px 21 0.169509 1 Ru d 0
Vector 15 Occ=0.000000D+00 E=-2.760716D-01
MO Center= -8.3D-01, 3.9D-10, 2.9D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.605927 1 Ru s 6 0.406940 1 Ru s
7 0.271092 1 Ru px 51 0.263953 2 O px
13 -0.237284 1 Ru px 23 0.213840 1 Ru d 2
50 -0.211715 2 O s 47 0.199823 2 O px
33 0.179332 1 Ru d 2 4 -0.178096 1 Ru s
Vector 16 Occ=0.000000D+00 E=-1.731542D-01
MO Center= -2.9D-01, -9.9D-10, 1.4D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.594059 1 Ru py 18 -0.465038 1 Ru pz
14 0.353329 1 Ru py 15 -0.276591 1 Ru pz
8 -0.172399 1 Ru py 9 0.134957 1 Ru pz
56 -0.100160 2 O py 52 -0.085677 2 O py
57 0.078407 2 O pz 48 -0.075688 2 O py
Vector 17 Occ=0.000000D+00 E=-1.731542D-01
MO Center= -2.9D-01, -6.4D-09, -8.5D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.594059 1 Ru pz 17 0.465038 1 Ru py
15 0.353329 1 Ru pz 14 0.276591 1 Ru py
9 -0.172399 1 Ru pz 8 -0.134957 1 Ru py
57 -0.100160 2 O pz 53 -0.085677 2 O pz
56 -0.078407 2 O py 49 -0.075688 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.200464D-01
MO Center= 7.6D-01, 1.1D-09, 1.3D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.249518 1 Ru s 16 1.250916 1 Ru px
54 -1.158849 2 O s 13 0.415288 1 Ru px
50 -0.286918 2 O s 55 0.209131 2 O px
33 0.162619 1 Ru d 2 51 0.158753 2 O px
23 0.148985 1 Ru d 2 46 -0.145387 2 O s
Vector 19 Occ=0.000000D+00 E=-7.072292D-02
MO Center= -1.5D+00, 6.8D-09, 1.0D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.045224 1 Ru s 5 -1.190393 1 Ru s
13 1.118762 1 Ru px 54 -1.093567 2 O s
55 0.538377 2 O px 16 -0.513076 1 Ru px
4 0.320755 1 Ru s 3 0.233267 1 Ru s
2 -0.143553 1 Ru s 10 -0.124565 1 Ru px
Vector 20 Occ=0.000000D+00 E=-7.750072D-03
MO Center= -2.0D-01, -2.3D-09, -1.2D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.482122 1 Ru pz 18 -1.238475 1 Ru pz
9 -0.268012 1 Ru pz 14 0.258996 1 Ru py
17 -0.216419 1 Ru py 12 -0.171029 1 Ru pz
53 -0.115326 2 O pz 57 0.065869 2 O pz
32 0.056043 1 Ru d 1 22 -0.048664 1 Ru d 1
Vector 21 Occ=0.000000D+00 E=-7.750072D-03
MO Center= -2.0D-01, -5.7D-09, 6.8D-10, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.482122 1 Ru py 17 -1.238475 1 Ru py
8 -0.268012 1 Ru py 15 -0.258996 1 Ru pz
18 0.216419 1 Ru pz 11 -0.171029 1 Ru py
52 -0.115326 2 O py 56 0.065869 2 O py
29 -0.056043 1 Ru d -2 19 0.048664 1 Ru d -2
Vector 22 Occ=0.000000D+00 E= 3.310878D-02
MO Center= 1.4D+00, -1.3D-10, 1.2D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.163375 2 O pz 56 1.100374 2 O py
18 0.426193 1 Ru pz 17 -0.403113 1 Ru py
53 0.363499 2 O pz 52 -0.343814 2 O py
15 0.206441 1 Ru pz 14 -0.195261 1 Ru py
45 0.074790 2 O pz 44 -0.070740 2 O py
Vector 23 Occ=0.000000D+00 E= 3.310878D-02
MO Center= 1.4D+00, -2.0D-09, -1.8D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.163375 2 O py 57 1.100374 2 O pz
17 -0.426193 1 Ru py 18 -0.403113 1 Ru pz
52 -0.363499 2 O py 53 -0.343814 2 O pz
14 -0.206441 1 Ru py 15 -0.195261 1 Ru pz
44 -0.074790 2 O py 45 -0.070740 2 O pz
Vector 24 Occ=0.000000D+00 E= 4.727439D-02
MO Center= 2.5D+00, 3.4D-09, 2.8D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.869073 2 O px 5 1.458527 1 Ru s
51 -0.514214 2 O px 6 -0.295344 1 Ru s
16 -0.280719 1 Ru px 54 -0.270641 2 O s
13 0.211413 1 Ru px 28 -0.144493 1 Ru d 2
23 -0.122157 1 Ru d 2 47 -0.119611 2 O px
Vector 25 Occ=0.000000D+00 E= 8.010520D-02
MO Center= 7.7D-01, 4.4D-11, -3.3D-10, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.956461 2 O s 6 -1.762672 1 Ru s
16 -1.463591 1 Ru px 50 -1.345313 2 O s
55 -0.869427 2 O px 5 -0.675575 1 Ru s
13 0.181256 1 Ru px 46 -0.159315 2 O s
23 0.118512 1 Ru d 2 7 -0.115257 1 Ru px
Vector 26 Occ=0.000000D+00 E= 1.682395D-01
MO Center= -1.5D-01, -1.2D-10, -4.9D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.027842 1 Ru d 0 33 0.593425 1 Ru d 2
26 -0.413678 1 Ru d 0 21 -0.248799 1 Ru d 0
28 -0.238837 1 Ru d 2 23 -0.143644 1 Ru d 2
Vector 27 Occ=0.000000D+00 E= 1.800838D-01
MO Center= -1.5D-01, 1.9D-10, 2.3D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.179744 1 Ru d -1 25 -0.456281 1 Ru d -1
20 -0.295399 1 Ru d -1
Vector 28 Occ=0.000000D+00 E= 1.854265D-01
MO Center= 3.0D-01, 1.3D-09, 1.1D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.777721 2 O s 5 3.479168 1 Ru s
13 2.365025 1 Ru px 55 2.109902 2 O px
6 0.541699 1 Ru s 33 -0.457720 1 Ru d 2
50 0.440705 2 O s 4 -0.388645 1 Ru s
51 0.329174 2 O px 28 0.296102 1 Ru d 2
Vector 29 Occ=0.000000D+00 E= 2.610271D-01
MO Center= 7.8D-02, -2.8D-09, -2.4D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.207831 1 Ru d -2 32 -1.012656 1 Ru d 1
56 -0.744407 2 O py 57 -0.624118 2 O pz
14 0.378033 1 Ru py 24 -0.368086 1 Ru d -2
15 0.316946 1 Ru pz 27 0.308607 1 Ru d 1
17 0.253421 1 Ru py 18 0.212470 1 Ru pz
Vector 30 Occ=0.000000D+00 E= 2.610271D-01
MO Center= 7.8D-02, -9.3D-11, -1.2D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.207831 1 Ru d 1 29 1.012656 1 Ru d -2
57 0.744407 2 O pz 56 -0.624118 2 O py
15 -0.378033 1 Ru pz 27 -0.368086 1 Ru d 1
14 0.316946 1 Ru py 24 -0.308607 1 Ru d -2
18 -0.253421 1 Ru pz 17 0.212470 1 Ru py
Vector 31 Occ=0.000000D+00 E= 3.504134D-01
MO Center= 2.5D-01, 8.2D-10, 3.8D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.024198 2 O s 5 -5.799431 1 Ru s
13 -4.993127 1 Ru px 55 -2.447071 2 O px
33 -2.169057 1 Ru d 2 6 -2.015027 1 Ru s
50 1.582674 2 O s 31 1.252306 1 Ru d 0
51 -1.238946 2 O px 4 0.827888 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.484060D-01
MO Center= 1.4D+00, -5.0D-11, -2.5D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.327052 2 O pz 52 -1.150306 2 O py
57 -0.673266 2 O pz 49 -0.623656 2 O pz
56 0.583595 2 O py 48 0.540593 2 O py
18 0.252515 1 Ru pz 15 -0.221020 1 Ru pz
17 -0.218883 1 Ru py 45 -0.197400 2 O pz
Vector 33 Occ=0.000000D+00 E= 8.484060D-01
MO Center= 1.4D+00, -1.6D-10, -1.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.327052 2 O py 53 1.150306 2 O pz
56 -0.673266 2 O py 48 -0.623656 2 O py
57 -0.583595 2 O pz 49 -0.540593 2 O pz
17 0.252515 1 Ru py 14 -0.221020 1 Ru py
18 0.218883 1 Ru pz 44 -0.197400 2 O py
Vector 34 Occ=0.000000D+00 E= 9.025081D-01
MO Center= 2.0D+00, -1.5D-10, -2.2D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.813841 2 O s 51 -2.668425 2 O px
5 -2.475664 1 Ru s 13 -2.156121 1 Ru px
47 0.832299 2 O px 50 0.727672 2 O s
33 -0.721280 1 Ru d 2 6 -0.630632 1 Ru s
31 0.416431 1 Ru d 0 28 -0.348213 1 Ru d 2
Vector 35 Occ=0.000000D+00 E= 1.089268D+00
MO Center= 6.0D-01, -1.8D-09, 3.1D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.515165 1 Ru pz 15 -1.135251 1 Ru pz
9 -0.915363 1 Ru pz 11 -0.656966 1 Ru py
66 0.510392 2 O d 1 14 0.492237 1 Ru py
8 0.396895 1 Ru py 57 0.388531 2 O pz
18 0.251476 1 Ru pz 53 -0.237407 2 O pz
Vector 36 Occ=0.000000D+00 E= 1.089268D+00
MO Center= 6.0D-01, 7.6D-09, 2.5D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.515165 1 Ru py 14 -1.135251 1 Ru py
8 -0.915363 1 Ru py 12 0.656966 1 Ru pz
63 -0.510392 2 O d -2 15 -0.492237 1 Ru pz
9 -0.396895 1 Ru pz 56 0.388531 2 O py
17 0.251476 1 Ru py 52 -0.237407 2 O py
Vector 37 Occ=0.000000D+00 E= 1.154742D+00
MO Center= -4.9D-02, -7.8D-10, -7.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.366375 1 Ru px 5 1.756866 1 Ru s
50 -1.690919 2 O s 10 -1.658553 1 Ru px
7 1.101270 1 Ru px 54 -0.929614 2 O s
46 0.870919 2 O s 55 0.823757 2 O px
28 0.513928 1 Ru d 2 16 -0.486398 1 Ru px
Vector 38 Occ=0.000000D+00 E= 1.245791D+00
MO Center= 1.4D+00, -3.1D-09, -3.1D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.951645 2 O d -1 35 0.284999 1 Ru f -2
30 -0.164245 1 Ru d -1 25 0.066339 1 Ru d -1
Vector 39 Occ=0.000000D+00 E= 1.246894D+00
MO Center= 1.4D+00, -1.2D-09, -1.5D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.827136 2 O d 0 67 0.477547 2 O d 2
38 -0.216821 1 Ru f 1 40 -0.167949 1 Ru f 3
31 -0.143651 1 Ru d 0 33 -0.082937 1 Ru d 2
26 0.063417 1 Ru d 0 28 0.036614 1 Ru d 2
21 -0.025345 1 Ru d 0
Vector 40 Occ=0.000000D+00 E= 1.248789D+00
MO Center= 3.0D-01, 2.2D-08, 6.5D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.536568 1 Ru py 8 -0.932011 1 Ru py
14 -0.847113 1 Ru py 63 0.565446 2 O d -2
34 -0.372598 1 Ru f -3 17 0.356464 1 Ru py
19 0.257206 1 Ru d -2 24 -0.249911 1 Ru d -2
12 0.245804 1 Ru pz 29 0.221874 1 Ru d -2
Vector 41 Occ=0.000000D+00 E= 1.248789D+00
MO Center= 3.0D-01, 3.3D-10, 1.6D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.536568 1 Ru pz 9 -0.932011 1 Ru pz
15 -0.847113 1 Ru pz 66 -0.565446 2 O d 1
18 0.356464 1 Ru pz 39 -0.319205 1 Ru f 2
22 -0.257206 1 Ru d 1 27 0.249911 1 Ru d 1
11 -0.245804 1 Ru py 37 0.224048 1 Ru f 0
Vector 42 Occ=0.000000D+00 E= 1.275057D+00
MO Center= 1.4D+00, -6.3D-10, -6.3D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.028059 2 O s 54 -2.377233 2 O s
46 -1.570816 2 O s 55 0.725065 2 O px
6 0.622315 1 Ru s 3 0.567487 1 Ru s
4 -0.507130 1 Ru s 67 -0.467042 2 O d 2
5 0.463744 1 Ru s 51 -0.445858 2 O px
Vector 43 Occ=0.000000D+00 E= 1.347430D+00
MO Center= -1.4D-01, -1.8D-08, -1.8D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.124855 1 Ru s 4 -2.794680 1 Ru s
3 2.518455 1 Ru s 50 -1.581632 2 O s
10 1.255838 1 Ru px 54 -1.035233 2 O s
51 0.997444 2 O px 13 0.742339 1 Ru px
2 -0.693267 1 Ru s 46 0.682096 2 O s
Vector 44 Occ=0.000000D+00 E= 1.577492D+00
MO Center= -1.5D-01, -1.5D-09, 3.2D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.776752 1 Ru f 0 39 0.624124 1 Ru f 2
36 0.072463 1 Ru f -1 27 0.056354 1 Ru d 1
22 -0.040817 1 Ru d 1 32 -0.038553 1 Ru d 1
12 0.031055 1 Ru pz
Vector 45 Occ=0.000000D+00 E= 1.577492D+00
MO Center= -1.5D-01, -1.6D-12, -1.8D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.969075 1 Ru f -1 34 0.231880 1 Ru f -3
37 -0.058082 1 Ru f 0 24 0.056354 1 Ru d -2
39 -0.046669 1 Ru f 2 19 -0.040817 1 Ru d -2
29 -0.038553 1 Ru d -2 11 -0.031055 1 Ru py
Vector 46 Occ=0.000000D+00 E= 1.590303D+00
MO Center= -1.5D-01, -4.0D-10, -4.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.039448 1 Ru d -1 35 -0.758406 1 Ru f -2
20 -0.743219 1 Ru d -1 30 -0.512667 1 Ru d -1
64 0.238000 2 O d -1
Vector 47 Occ=0.000000D+00 E= 1.604467D+00
MO Center= -1.5D-01, 1.4D-09, 1.4D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.804888 1 Ru d 0 38 0.636969 1 Ru f 1
21 -0.577795 1 Ru d 0 40 0.493394 1 Ru f 3
28 0.464702 1 Ru d 2 31 -0.394985 1 Ru d 0
23 -0.333590 1 Ru d 2 33 -0.228045 1 Ru d 2
65 0.210791 2 O d 0 67 0.121701 2 O d 2
Vector 48 Occ=0.000000D+00 E= 1.616533D+00
MO Center= 1.3D-02, -1.7D-10, -1.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.312486 1 Ru d -1 20 -0.943731 1 Ru d -1
35 0.587353 1 Ru f -2 30 -0.571629 1 Ru d -1
64 -0.219869 2 O d -1
Vector 49 Occ=0.000000D+00 E= 1.632998D+00
MO Center= -6.2D-03, -3.7D-10, -4.5D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.201598 1 Ru d 0 21 -0.866591 1 Ru d 0
28 0.693743 1 Ru d 2 31 -0.519778 1 Ru d 0
23 -0.500326 1 Ru d 2 38 -0.416082 1 Ru f 1
40 -0.322296 1 Ru f 3 33 -0.300094 1 Ru d 2
65 -0.171499 2 O d 0 67 -0.099015 2 O d 2
Vector 50 Occ=0.000000D+00 E= 1.655775D+00
MO Center= -2.2D-01, -3.8D-09, -6.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.183517 1 Ru d 1 24 -0.935212 1 Ru d -2
22 -0.814611 1 Ru d 1 32 -0.724186 1 Ru d 1
19 0.643703 1 Ru d -2 29 0.572250 1 Ru d -2
34 0.314337 1 Ru f -3 39 0.300120 1 Ru f 2
57 -0.273565 2 O pz 37 -0.270704 1 Ru f 0
Vector 51 Occ=0.000000D+00 E= 1.655775D+00
MO Center= -2.2D-01, -2.4D-09, 3.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.183517 1 Ru d -2 27 0.935212 1 Ru d 1
19 -0.814611 1 Ru d -2 29 -0.724186 1 Ru d -2
22 -0.643703 1 Ru d 1 32 -0.572250 1 Ru d 1
34 -0.397795 1 Ru f -3 56 0.273565 2 O py
39 0.237154 1 Ru f 2 57 -0.216170 2 O pz
Vector 52 Occ=0.000000D+00 E= 1.770147D+00
MO Center= -4.5D-02, 4.5D-09, 4.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.009215 1 Ru s 54 -3.337866 2 O s
4 -2.792903 1 Ru s 13 2.794032 1 Ru px
3 2.277296 1 Ru s 50 -1.316349 2 O s
33 1.309215 1 Ru d 2 55 1.255469 2 O px
51 0.778818 2 O px 28 -0.774854 1 Ru d 2
Vector 53 Occ=0.000000D+00 E= 1.797817D+00
MO Center= 1.6D-01, -1.3D-09, -1.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.583679 1 Ru s 3 -1.380913 1 Ru s
28 -1.114193 1 Ru d 2 5 -1.019347 1 Ru s
23 0.852913 1 Ru d 2 26 0.643280 1 Ru d 0
21 -0.492430 1 Ru d 0 33 0.448528 1 Ru d 2
55 -0.392626 2 O px 46 0.360161 2 O s
Vector 54 Occ=0.000000D+00 E= 2.017235D+00
MO Center= 5.4D-01, -6.6D-11, 4.7D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.792861 1 Ru d 1 66 0.602029 2 O d 1
24 0.579903 1 Ru d -2 22 -0.471494 1 Ru d 1
39 -0.470217 1 Ru f 2 63 0.440327 2 O d -2
34 0.424989 1 Ru f -3 37 0.370758 1 Ru f 0
53 0.362726 2 O pz 19 -0.344853 1 Ru d -2
Vector 55 Occ=0.000000D+00 E= 2.017235D+00
MO Center= 5.4D-01, 1.2D-09, 1.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.792861 1 Ru d -2 63 0.602029 2 O d -2
27 -0.579903 1 Ru d 1 34 0.581058 1 Ru f -3
19 -0.471494 1 Ru d -2 66 -0.440327 2 O d 1
52 -0.362726 2 O py 22 0.344853 1 Ru d 1
39 0.343919 1 Ru f 2 11 0.273005 1 Ru py
Vector 56 Occ=0.000000D+00 E= 2.806895D+00
MO Center= 1.0D+00, 9.1D-10, 9.0D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.832264 2 O s 51 -2.401155 2 O px
10 -2.345405 1 Ru px 5 -1.806345 1 Ru s
3 1.765890 1 Ru s 4 -1.717049 1 Ru s
28 -1.214151 1 Ru d 2 67 1.110274 2 O d 2
46 -0.985150 2 O s 7 0.910876 1 Ru px
Vector 57 Occ=0.000000D+00 E= 4.768519D+00
MO Center= 1.6D+00, 2.9D-12, -1.3D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.124975 2 O pz 48 1.060813 2 O py
45 0.927607 2 O pz 44 -0.874702 2 O py
53 0.684320 2 O pz 52 -0.645291 2 O py
57 -0.268366 2 O pz 56 0.253060 2 O py
18 0.080201 1 Ru pz 17 -0.075627 1 Ru py
Vector 58 Occ=0.000000D+00 E= 4.768519D+00
MO Center= 1.6D+00, -2.1D-11, -2.0D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.124975 2 O py 49 1.060813 2 O pz
44 -0.927607 2 O py 45 -0.874702 2 O pz
52 -0.684320 2 O py 53 -0.645291 2 O pz
56 0.268366 2 O py 57 0.253060 2 O pz
17 -0.080201 1 Ru py 18 -0.075627 1 Ru pz
Vector 59 Occ=0.000000D+00 E= 5.062956D+00
MO Center= 1.5D+00, 8.0D-11, 7.9D-11, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.634016 2 O px 43 -1.276007 2 O px
54 0.970377 2 O s 51 -0.849920 2 O px
13 -0.682593 1 Ru px 5 -0.541616 1 Ru s
10 0.462035 1 Ru px 28 0.443111 1 Ru d 2
3 -0.396003 1 Ru s 4 0.378800 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.404234D+00
MO Center= 1.6D+00, 1.2D-11, 1.2D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126180 2 O d -1 64 -0.526795 2 O d -1
30 0.045002 1 Ru d -1 35 0.028105 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.404306D+00
MO Center= 1.6D+00, 1.2D-11, 1.3D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975300 2 O d 0 62 0.563090 2 O d 2
65 -0.456227 2 O d 0 67 -0.263403 2 O d 2
31 0.038779 1 Ru d 0
Vector 62 Occ=0.000000D+00 E= 6.556681D+00
MO Center= 1.6D+00, -6.3D-12, -1.5D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.854088 2 O d -2 61 0.756237 2 O d 1
63 -0.466348 2 O d -2 66 -0.412919 2 O d 1
24 -0.101501 1 Ru d -2 52 0.091038 2 O py
27 -0.089872 1 Ru d 1 53 -0.080608 2 O pz
34 -0.078085 1 Ru f -3 11 -0.066092 1 Ru py
Vector 63 Occ=0.000000D+00 E= 6.556681D+00
MO Center= 1.6D+00, 4.8D-11, 5.5D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.854088 2 O d 1 58 -0.756237 2 O d -2
66 -0.466348 2 O d 1 63 0.412919 2 O d -2
27 -0.101501 1 Ru d 1 53 -0.091038 2 O pz
24 0.089872 1 Ru d -2 52 -0.080608 2 O py
34 0.069139 1 Ru f -3 12 0.066092 1 Ru pz
Vector 64 Occ=0.000000D+00 E= 6.894217D+00
MO Center= 1.6D+00, -8.6D-11, -8.6D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.191348 1 Ru s 62 1.025602 2 O d 2
50 -0.968811 2 O s 51 0.960968 2 O px
67 -0.850098 2 O d 2 10 0.820078 1 Ru px
54 -0.817594 2 O s 13 0.612107 1 Ru px
60 -0.592131 2 O d 0 3 -0.500314 1 Ru s
Vector 65 Occ=0.000000D+00 E= 2.785282D+01
MO Center= -1.3D-01, -3.5D-10, -3.5D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.251264 1 Ru s 3 -2.483286 1 Ru s
1 -1.700953 1 Ru s 4 1.684499 1 Ru s
5 -0.806019 1 Ru s 54 0.581133 2 O s
13 -0.372573 1 Ru px 55 -0.288533 2 O px
10 0.242167 1 Ru px 33 -0.126046 1 Ru d 2
Vector 66 Occ=0.000000D+00 E= 4.967203D+01
MO Center= 1.6D+00, -2.5D-14, -2.1D-14, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339107 2 O s 41 2.246923 2 O s
50 -0.470839 2 O s 46 0.319094 2 O s
5 0.199686 1 Ru s 51 0.165181 2 O px
13 0.156823 1 Ru px 10 0.085414 1 Ru px
33 0.069876 1 Ru d 2 54 0.057283 2 O s
Vector 67 Occ=0.000000D+00 E= 9.606468D+01
MO Center= -1.5D-01, -2.9D-11, -2.8D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.948029 1 Ru s 2 -1.480646 1 Ru s
3 0.813339 1 Ru s 4 -0.528351 1 Ru s
5 0.254599 1 Ru s 54 -0.182248 2 O s
13 0.116938 1 Ru px 55 0.090411 2 O px
10 -0.070918 1 Ru px 33 0.039254 1 Ru d 2
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.992796D+01
MO Center= 1.6D+00, 6.0D-14, 1.1D-14, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552945 2 O s 42 0.469762 2 O s
Vector 2 Occ=1.000000D+00 E=-3.461635D+00
MO Center= -1.6D-01, 3.1D-09, 3.1D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.868501 1 Ru s 2 -0.658068 1 Ru s
4 0.434562 1 Ru s 1 0.156247 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.297512D+00
MO Center= -1.3D-01, -1.1D-10, -1.2D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.850173 1 Ru px 10 0.170100 1 Ru px
46 0.038232 2 O s 50 0.032151 2 O s
Vector 4 Occ=1.000000D+00 E=-2.251476D+00
MO Center= -1.6D-01, -1.5D-12, 1.4D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.617645 1 Ru py 9 -0.603932 1 Ru pz
11 0.121183 1 Ru py 12 -0.118493 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.251476D+00
MO Center= -1.6D-01, -2.8D-09, -2.9D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.617645 1 Ru pz 8 0.603932 1 Ru py
12 0.121183 1 Ru pz 11 0.118493 1 Ru py
Vector 6 Occ=1.000000D+00 E=-1.261105D+00
MO Center= 1.4D+00, 1.4D-11, 1.8D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.579921 2 O s 50 0.515956 2 O s
42 -0.200054 2 O s 7 -0.175528 1 Ru px
3 -0.132058 1 Ru s 41 -0.121733 2 O s
23 0.078900 1 Ru d 2 2 0.070721 1 Ru s
51 -0.067138 2 O px 28 0.057149 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.084873D-01
MO Center= 1.1D+00, -3.5D-10, -3.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.366868 2 O px 51 0.297079 2 O px
23 -0.269935 1 Ru d 2 43 0.242901 2 O px
28 -0.199332 1 Ru d 2 21 0.155847 1 Ru d 0
50 0.156549 2 O s 3 0.154686 1 Ru s
46 0.148664 2 O s 26 0.115084 1 Ru d 0
Vector 8 Occ=1.000000D+00 E=-6.517248D-01
MO Center= 8.3D-01, -4.9D-10, -4.9D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.242809 1 Ru d 1 19 0.240302 1 Ru d -2
49 -0.220102 2 O pz 48 0.217830 2 O py
53 -0.209537 2 O pz 52 0.207374 2 O py
27 0.179694 1 Ru d 1 24 0.177839 1 Ru d -2
45 -0.145876 2 O pz 44 0.144370 2 O py
Vector 9 Occ=1.000000D+00 E=-6.517248D-01
MO Center= 8.3D-01, 8.1D-11, 1.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.242809 1 Ru d -2 22 -0.240302 1 Ru d 1
48 0.220102 2 O py 49 0.217830 2 O pz
52 0.209537 2 O py 53 0.207374 2 O pz
24 0.179694 1 Ru d -2 27 -0.177839 1 Ru d 1
44 0.145876 2 O py 45 0.144370 2 O pz
Vector 10 Occ=1.000000D+00 E=-6.023448D-01
MO Center= -1.6D-01, 9.3D-10, 8.8D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.494659 1 Ru d 0 26 0.352127 1 Ru d 0
23 0.285592 1 Ru d 2 28 0.203301 1 Ru d 2
31 0.186975 1 Ru d 0 33 0.107950 1 Ru d 2
Vector 11 Occ=0.000000D+00 E=-3.639793D-01
MO Center= -1.6D-01, 9.4D-09, 9.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.559729 1 Ru s 3 -0.320487 1 Ru s
4 -0.292518 1 Ru s 13 -0.233056 1 Ru px
23 -0.224876 1 Ru d 2 6 0.219405 1 Ru s
33 -0.212274 1 Ru d 2 2 0.191983 1 Ru s
51 -0.158712 2 O px 28 -0.153867 1 Ru d 2
Vector 12 Occ=0.000000D+00 E=-3.552690D-01
MO Center= -1.6D-01, 3.8D-09, 4.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.513806 1 Ru d -1 30 0.369943 1 Ru d -1
25 0.348421 1 Ru d -1
Vector 13 Occ=0.000000D+00 E=-3.237580D-01
MO Center= 2.7D-01, -1.9D-09, 2.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.352462 1 Ru d -2 52 -0.270142 2 O py
22 0.238000 1 Ru d 1 24 0.235892 1 Ru d -2
48 -0.218077 2 O py 29 0.210934 1 Ru d -2
14 -0.206139 1 Ru py 53 0.182413 2 O pz
27 0.159286 1 Ru d 1 44 -0.149450 2 O py
Vector 14 Occ=0.000000D+00 E=-3.237580D-01
MO Center= 2.7D-01, -1.3D-08, -1.6D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.352462 1 Ru d 1 53 0.270142 2 O pz
19 -0.238000 1 Ru d -2 27 0.235892 1 Ru d 1
49 0.218077 2 O pz 32 0.210934 1 Ru d 1
15 0.206139 1 Ru pz 52 0.182413 2 O py
24 -0.159286 1 Ru d -2 45 0.149450 2 O pz
Vector 15 Occ=0.000000D+00 E=-2.758622D-01
MO Center= -7.7D-01, 5.8D-09, 5.8D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.423852 1 Ru px 5 -0.294407 1 Ru s
6 -0.293478 1 Ru s 7 -0.252901 1 Ru px
23 -0.252387 1 Ru d 2 51 -0.250802 2 O px
16 0.207525 1 Ru px 33 -0.207844 1 Ru d 2
47 -0.207286 2 O px 28 -0.181759 1 Ru d 2
Vector 16 Occ=0.000000D+00 E=-1.841414D-01
MO Center= -1.7D-01, -1.2D-09, -1.2D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.462789 1 Ru py 15 0.443822 1 Ru pz
17 0.425058 1 Ru py 18 0.407638 1 Ru pz
52 -0.149595 2 O py 53 -0.143464 2 O pz
56 -0.140982 2 O py 57 -0.135204 2 O pz
8 -0.130967 1 Ru py 19 0.129659 1 Ru d -2
Vector 17 Occ=0.000000D+00 E=-1.841414D-01
MO Center= -1.7D-01, 2.0D-10, 1.0D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -0.462789 1 Ru pz 14 0.443822 1 Ru py
18 -0.425058 1 Ru pz 17 0.407638 1 Ru py
53 0.149595 2 O pz 52 -0.143464 2 O py
57 0.140982 2 O pz 56 -0.135204 2 O py
9 0.130967 1 Ru pz 22 0.129659 1 Ru d 1
Vector 18 Occ=0.000000D+00 E=-1.127896D-01
MO Center= 9.3D-01, -3.8D-09, -4.0D-09, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.326332 1 Ru s 54 -1.244872 2 O s
16 1.189590 1 Ru px 13 0.505490 1 Ru px
50 -0.325706 2 O s 55 0.315812 2 O px
5 0.181316 1 Ru s 33 0.175166 1 Ru d 2
23 0.174282 1 Ru d 2 51 0.173323 2 O px
Vector 19 Occ=0.000000D+00 E=-5.065770D-02
MO Center= -1.5D+00, 2.8D-08, 2.6D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.013244 1 Ru s 5 -1.265871 1 Ru s
13 1.061344 1 Ru px 54 -1.045289 2 O s
16 -0.532848 1 Ru px 55 0.520395 2 O px
4 0.372023 1 Ru s 3 0.196203 1 Ru s
2 -0.134117 1 Ru s 10 -0.125889 1 Ru px
Vector 20 Occ=0.000000D+00 E=-1.045360D-02
MO Center= 7.5D-02, -2.3D-08, -2.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.125309 1 Ru py 15 0.947508 1 Ru pz
17 -0.938827 1 Ru py 18 -0.790491 1 Ru pz
11 -0.163974 1 Ru py 56 -0.162275 2 O py
8 -0.154568 1 Ru py 12 -0.138066 1 Ru pz
57 -0.136636 2 O pz 9 -0.130146 1 Ru pz
Vector 21 Occ=0.000000D+00 E=-1.045360D-02
MO Center= 7.5D-02, 4.0D-10, -6.5D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.125309 1 Ru pz 14 -0.947508 1 Ru py
18 -0.938827 1 Ru pz 17 0.790491 1 Ru py
12 -0.163974 1 Ru pz 57 -0.162275 2 O pz
9 -0.154568 1 Ru pz 11 0.138066 1 Ru py
56 0.136636 2 O py 8 0.130146 1 Ru py
Vector 22 Occ=0.000000D+00 E= 4.303357D-02
MO Center= 1.1D+00, -1.3D-09, 4.3D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.449765 2 O py 17 -0.741234 1 Ru py
52 -0.543841 2 O py 57 -0.540560 2 O pz
18 0.276377 1 Ru pz 53 0.202777 2 O pz
44 -0.112115 2 O py 48 -0.108771 2 O py
29 0.105748 1 Ru d -2 24 -0.075720 1 Ru d -2
Vector 23 Occ=0.000000D+00 E= 4.303357D-02
MO Center= 1.1D+00, -8.0D-10, -1.6D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.449765 2 O pz 18 -0.741234 1 Ru pz
53 -0.543841 2 O pz 56 0.540560 2 O py
17 -0.276377 1 Ru py 52 -0.202777 2 O py
45 -0.112115 2 O pz 49 -0.108771 2 O pz
32 -0.105748 1 Ru d 1 27 0.075720 1 Ru d 1
Vector 24 Occ=0.000000D+00 E= 4.832556D-02
MO Center= 2.4D+00, -1.9D-09, -2.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.751465 2 O px 5 1.356739 1 Ru s
51 -0.528489 2 O px 6 -0.410144 1 Ru s
16 -0.339102 1 Ru px 28 -0.176523 1 Ru d 2
50 -0.173535 2 O s 13 0.160158 1 Ru px
23 -0.141421 1 Ru d 2 47 -0.128381 2 O px
Vector 25 Occ=0.000000D+00 E= 8.339785D-02
MO Center= 7.4D-01, -9.5D-10, -1.5D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.828442 2 O s 6 -1.673209 1 Ru s
16 -1.463934 1 Ru px 50 -1.420107 2 O s
55 -0.897570 2 O px 5 -0.628611 1 Ru s
13 0.296343 1 Ru px 46 -0.150599 2 O s
23 0.123534 1 Ru d 2 28 0.121830 1 Ru d 2
Vector 26 Occ=0.000000D+00 E= 1.211607D-01
MO Center= -1.5D-01, -3.3D-10, -4.2D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.152401 1 Ru d -1 25 -0.570725 1 Ru d -1
20 -0.364737 1 Ru d -1
Vector 27 Occ=0.000000D+00 E= 1.564107D-01
MO Center= -1.5D-01, -2.5D-12, -2.8D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.030708 1 Ru d 0 33 0.595079 1 Ru d 2
26 -0.446067 1 Ru d 0 28 -0.257537 1 Ru d 2
21 -0.253469 1 Ru d 0 23 -0.146341 1 Ru d 2
Vector 28 Occ=0.000000D+00 E= 1.647809D-01
MO Center= 1.8D-01, -1.8D-09, -1.7D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.648644 1 Ru s 54 -2.638100 2 O s
55 1.810802 2 O px 13 1.626766 1 Ru px
33 -0.770909 1 Ru d 2 50 0.632733 2 O s
31 0.445085 1 Ru d 0 16 -0.380064 1 Ru px
28 0.359911 1 Ru d 2 4 -0.289008 1 Ru s
Vector 29 Occ=0.000000D+00 E= 2.385559D-01
MO Center= 1.9D-01, 1.3D-09, 1.6D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.249459 1 Ru d 1 29 -0.967460 1 Ru d -2
57 0.823355 2 O pz 56 0.637526 2 O py
27 -0.432379 1 Ru d 1 15 -0.425508 1 Ru pz
24 0.334793 1 Ru d -2 14 -0.329472 1 Ru py
18 -0.287607 1 Ru pz 17 -0.222695 1 Ru py
Vector 30 Occ=0.000000D+00 E= 2.385559D-01
MO Center= 1.9D-01, 7.0D-12, -3.4D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.249459 1 Ru d -2 32 0.967460 1 Ru d 1
56 -0.823355 2 O py 57 0.637526 2 O pz
24 -0.432379 1 Ru d -2 14 0.425508 1 Ru py
27 -0.334793 1 Ru d 1 15 -0.329472 1 Ru pz
17 0.287607 1 Ru py 18 -0.222695 1 Ru pz
Vector 31 Occ=0.000000D+00 E= 3.226038D-01
MO Center= 5.0D-01, 9.1D-10, 8.4D-10, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.667843 2 O s 5 -6.369102 1 Ru s
13 -5.362093 1 Ru px 55 -2.765756 2 O px
6 -2.148058 1 Ru s 33 -2.100045 1 Ru d 2
50 1.507667 2 O s 51 -1.308617 2 O px
31 1.212462 1 Ru d 0 4 0.910513 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.890795D-01
MO Center= 1.5D+00, 3.8D-12, 1.9D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.423660 2 O pz 52 -0.995101 2 O py
57 -0.723065 2 O pz 49 -0.711741 2 O pz
56 0.505404 2 O py 48 0.497488 2 O py
18 0.267248 1 Ru pz 15 -0.220668 1 Ru pz
45 -0.218356 2 O pz 17 -0.186800 1 Ru py
Vector 33 Occ=0.000000D+00 E= 8.890795D-01
MO Center= 1.5D+00, -6.5D-10, -4.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.423660 2 O py 53 0.995101 2 O pz
56 -0.723065 2 O py 48 -0.711741 2 O py
57 -0.505404 2 O pz 49 -0.497488 2 O pz
17 0.267248 1 Ru py 14 -0.220668 1 Ru py
44 -0.218356 2 O py 18 0.186800 1 Ru pz
Vector 34 Occ=0.000000D+00 E= 9.018775D-01
MO Center= 2.0D+00, -8.3D-11, -2.6D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -2.708929 2 O s 51 2.684522 2 O px
5 2.467190 1 Ru s 13 2.168684 1 Ru px
50 -0.855178 2 O s 47 -0.846953 2 O px
33 0.726119 1 Ru d 2 6 0.601711 1 Ru s
31 -0.419225 1 Ru d 0 28 0.350896 1 Ru d 2
Vector 35 Occ=0.000000D+00 E= 1.110036D+00
MO Center= 5.3D-01, 1.3D-09, 2.8D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.605254 1 Ru pz 15 -1.158471 1 Ru pz
9 -0.979750 1 Ru pz 11 0.648017 1 Ru py
66 0.494264 2 O d 1 14 -0.467658 1 Ru py
8 -0.395511 1 Ru py 57 0.372084 2 O pz
18 0.268019 1 Ru pz 53 -0.220022 2 O pz
Vector 36 Occ=0.000000D+00 E= 1.110036D+00
MO Center= 5.3D-01, 1.8D-10, -1.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.605254 1 Ru py 14 -1.158471 1 Ru py
8 -0.979750 1 Ru py 12 -0.648017 1 Ru pz
63 -0.494264 2 O d -2 15 0.467658 1 Ru pz
9 0.395511 1 Ru pz 56 0.372084 2 O py
17 0.268019 1 Ru py 52 -0.220022 2 O py
Vector 37 Occ=0.000000D+00 E= 1.168147D+00
MO Center= -1.4D-02, -7.1D-10, -6.3D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.219519 1 Ru px 10 -1.646384 1 Ru px
50 -1.646665 2 O s 5 1.628454 1 Ru s
7 1.101364 1 Ru px 46 0.878404 2 O s
55 0.784094 2 O px 54 -0.777422 2 O s
28 0.521385 1 Ru d 2 16 -0.492678 1 Ru px
Vector 38 Occ=0.000000D+00 E= 1.269587D+00
MO Center= 3.8D-01, 3.8D-09, 4.3D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.357869 1 Ru py 8 -0.828840 1 Ru py
14 -0.708244 1 Ru py 63 0.571505 2 O d -2
12 0.506242 1 Ru pz 34 -0.360032 1 Ru f -3
17 0.320128 1 Ru py 9 -0.309009 1 Ru pz
19 0.290382 1 Ru d -2 24 -0.275672 1 Ru d -2
Vector 39 Occ=0.000000D+00 E= 1.269587D+00
MO Center= 3.8D-01, -4.3D-09, -4.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.357869 1 Ru pz 9 -0.828840 1 Ru pz
15 -0.708244 1 Ru pz 66 -0.571505 2 O d 1
11 -0.506242 1 Ru py 18 0.320128 1 Ru pz
8 0.309009 1 Ru py 22 -0.290382 1 Ru d 1
27 0.275672 1 Ru d 1 14 0.264048 1 Ru py
Vector 40 Occ=0.000000D+00 E= 1.273305D+00
MO Center= 1.4D+00, 4.7D-09, 4.8D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.832039 2 O d 0 67 0.480378 2 O d 2
38 -0.208125 1 Ru f 1 40 -0.161213 1 Ru f 3
31 -0.151499 1 Ru d 0 33 -0.087468 1 Ru d 2
26 0.084971 1 Ru d 0 28 0.049058 1 Ru d 2
21 -0.044045 1 Ru d 0 23 -0.025429 1 Ru d 2
Vector 41 Occ=0.000000D+00 E= 1.275541D+00
MO Center= 1.4D+00, -3.7D-10, -5.2D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.967325 2 O d -1 35 0.241904 1 Ru f -2
30 -0.166975 1 Ru d -1 25 0.093773 1 Ru d -1
20 -0.051009 1 Ru d -1
Vector 42 Occ=0.000000D+00 E= 1.293335D+00
MO Center= 1.4D+00, -3.7D-10, -3.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.932522 2 O s 54 -2.430313 2 O s
46 -1.548343 2 O s 55 0.725272 2 O px
3 0.633723 1 Ru s 6 0.607093 1 Ru s
5 0.600375 1 Ru s 4 -0.579181 1 Ru s
67 -0.483019 2 O d 2 16 0.388267 1 Ru px
Vector 43 Occ=0.000000D+00 E= 1.386752D+00
MO Center= -1.3D-01, -4.9D-09, -4.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.212016 1 Ru s 4 -2.843212 1 Ru s
3 2.563613 1 Ru s 50 -1.759996 2 O s
10 1.278993 1 Ru px 54 -1.056390 2 O s
51 1.042679 2 O px 13 0.857978 1 Ru px
46 0.752813 2 O s 2 -0.705917 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.613748D+00
MO Center= -1.7D-01, 7.0D-09, 7.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.649210 1 Ru d -1 20 -1.214134 1 Ru d -1
30 -0.737163 1 Ru d -1 35 -0.082583 1 Ru f -2
Vector 45 Occ=0.000000D+00 E= 1.643400D+00
MO Center= -1.8D-01, -2.1D-08, -2.1D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.424248 1 Ru d 0 21 -1.040124 1 Ru d 0
28 0.822290 1 Ru d 2 31 -0.636205 1 Ru d 0
23 -0.600516 1 Ru d 2 33 -0.367313 1 Ru d 2
38 0.109025 1 Ru f 1 40 0.084451 1 Ru f 3
Vector 46 Occ=0.000000D+00 E= 1.654879D+00
MO Center= -1.6D-01, -9.4D-09, 1.6D-08, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.812322 1 Ru f 0 39 0.528385 1 Ru f 2
27 -0.261258 1 Ru d 1 22 0.186008 1 Ru d 1
36 -0.178638 1 Ru f -1 32 0.154848 1 Ru d 1
12 -0.064582 1 Ru pz 34 -0.062195 1 Ru f -3
57 0.057168 2 O pz 24 0.050997 1 Ru d -2
Vector 47 Occ=0.000000D+00 E= 1.654879D+00
MO Center= -1.6D-01, 2.6D-08, 5.8D-10, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.915168 1 Ru f -1 34 0.318629 1 Ru f -3
24 -0.261258 1 Ru d -2 19 0.186008 1 Ru d -2
37 0.158563 1 Ru f 0 29 0.154848 1 Ru d -2
39 0.103139 1 Ru f 2 11 0.064582 1 Ru py
56 -0.057168 2 O py 27 -0.050997 1 Ru d 1
Vector 48 Occ=0.000000D+00 E= 1.672872D+00
MO Center= 1.8D-02, 1.4D-09, 1.7D-09, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.755432 1 Ru f 1 40 0.585155 1 Ru f 3
65 0.265087 2 O d 0 26 -0.184297 1 Ru d 0
67 0.153048 2 O d 2 21 0.135611 1 Ru d 0
28 -0.106404 1 Ru d 2 23 0.078295 1 Ru d 2
31 0.048293 1 Ru d 0 33 0.027882 1 Ru d 2
Vector 49 Occ=0.000000D+00 E= 1.694197D+00
MO Center= -2.0D-01, 1.0D-08, -3.4D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.481189 1 Ru d 1 22 -1.034489 1 Ru d 1
32 -0.861844 1 Ru d 1 39 0.492962 1 Ru f 2
57 -0.330552 2 O pz 15 0.237208 1 Ru pz
24 -0.200896 1 Ru d -2 12 -0.185919 1 Ru pz
37 -0.166193 1 Ru f 0 19 0.140310 1 Ru d -2
Vector 50 Occ=0.000000D+00 E= 1.694197D+00
MO Center= -2.0D-01, -4.1D-09, 9.0D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.481189 1 Ru d -2 19 -1.034489 1 Ru d -2
29 -0.861844 1 Ru d -2 34 -0.433264 1 Ru f -3
56 0.330552 2 O py 36 0.287949 1 Ru f -1
14 -0.237208 1 Ru py 27 0.200896 1 Ru d 1
11 0.185919 1 Ru py 22 -0.140310 1 Ru d 1
Vector 51 Occ=0.000000D+00 E= 1.696996D+00
MO Center= -1.3D-02, -1.1D-08, -1.1D-08, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.967508 1 Ru f -2 64 -0.284000 2 O d -1
25 0.119883 1 Ru d -1 20 -0.088008 1 Ru d -1
Vector 52 Occ=0.000000D+00 E= 1.789383D+00
MO Center= -2.4D-02, 1.9D-09, 1.9D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.806262 1 Ru s 54 -2.703107 2 O s
13 2.148974 1 Ru px 4 -1.561050 1 Ru s
33 1.306193 1 Ru d 2 3 1.240110 1 Ru s
28 -1.240333 1 Ru d 2 50 -1.134468 2 O s
23 0.897143 1 Ru d 2 55 0.862626 2 O px
Vector 53 Occ=0.000000D+00 E= 1.824524D+00
MO Center= 1.5D-01, 9.5D-10, 9.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -2.774051 1 Ru s 4 2.704497 1 Ru s
3 -2.289603 1 Ru s 54 1.799489 2 O s
13 -1.649609 1 Ru px 55 -0.942219 2 O px
2 0.585147 1 Ru s 28 -0.542448 1 Ru d 2
40 0.537336 1 Ru f 3 23 0.457599 1 Ru d 2
Vector 54 Occ=0.000000D+00 E= 2.052805D+00
MO Center= 5.2D-01, -4.1D-10, -5.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.923550 1 Ru d 1 66 0.737488 2 O d 1
39 -0.609386 1 Ru f 2 22 -0.550870 1 Ru d 1
37 0.463316 1 Ru f 0 53 0.445389 2 O pz
12 -0.347579 1 Ru pz 9 0.213699 1 Ru pz
32 -0.206091 1 Ru d 1 57 -0.183217 2 O pz
Vector 55 Occ=0.000000D+00 E= 2.052805D+00
MO Center= 5.2D-01, -5.5D-10, -3.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.923550 1 Ru d -2 34 0.739454 1 Ru f -3
63 0.737488 2 O d -2 19 -0.550870 1 Ru d -2
52 -0.445389 2 O py 11 0.347579 1 Ru py
8 -0.213699 1 Ru py 29 -0.206091 1 Ru d -2
36 -0.198040 1 Ru f -1 56 0.183217 2 O py
Vector 56 Occ=0.000000D+00 E= 2.818976D+00
MO Center= 1.0D+00, 8.1D-10, 8.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.839673 2 O s 51 -2.398274 2 O px
10 -2.341144 1 Ru px 5 -1.801311 1 Ru s
3 1.787351 1 Ru s 4 -1.736037 1 Ru s
28 -1.202640 1 Ru d 2 67 1.111109 2 O d 2
46 -0.995480 2 O s 7 0.910328 1 Ru px
Vector 57 Occ=0.000000D+00 E= 4.816185D+00
MO Center= 1.6D+00, -3.0D-13, 2.3D-12, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.089383 2 O py 49 -1.079900 2 O pz
44 -0.909262 2 O py 45 0.901347 2 O pz
52 -0.658393 2 O py 53 0.652662 2 O pz
56 0.259243 2 O py 57 -0.256987 2 O pz
17 -0.077472 1 Ru py 18 0.076798 1 Ru pz
Vector 58 Occ=0.000000D+00 E= 4.816185D+00
MO Center= 1.6D+00, -5.0D-11, -5.0D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.089383 2 O pz 48 1.079900 2 O py
45 -0.909262 2 O pz 44 -0.901347 2 O py
53 -0.658393 2 O pz 52 -0.652662 2 O py
57 0.259243 2 O pz 56 0.256987 2 O py
18 -0.077472 1 Ru pz 17 -0.076798 1 Ru py
Vector 59 Occ=0.000000D+00 E= 5.067849D+00
MO Center= 1.5D+00, 1.2D-10, 1.1D-10, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.630882 2 O px 43 -1.277373 2 O px
54 0.967425 2 O s 51 -0.848057 2 O px
13 -0.675776 1 Ru px 5 -0.538927 1 Ru s
10 0.454183 1 Ru px 28 0.436148 1 Ru d 2
3 -0.393129 1 Ru s 4 0.374677 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.504139D+00
MO Center= 1.6D+00, 1.2D-11, 1.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126192 2 O d -1 64 -0.521006 2 O d -1
30 0.043616 1 Ru d -1 35 0.027800 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.504186D+00
MO Center= 1.6D+00, 1.1D-11, 9.3D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975312 2 O d 0 62 0.563096 2 O d 2
65 -0.451255 2 O d 0 67 -0.260532 2 O d 2
31 0.038153 1 Ru d 0
Vector 62 Occ=0.000000D+00 E= 6.597539D+00
MO Center= 1.6D+00, 4.6D-11, 4.2D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.841891 2 O d -2 61 -0.769916 2 O d 1
63 -0.456701 2 O d -2 66 0.417657 2 O d 1
24 -0.099998 1 Ru d -2 27 0.091449 1 Ru d 1
52 0.086124 2 O py 53 0.078761 2 O pz
34 -0.076575 1 Ru f -3 11 -0.065132 1 Ru py
Vector 63 Occ=0.000000D+00 E= 6.597539D+00
MO Center= 1.6D+00, -1.2D-11, -6.7D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.841891 2 O d 1 58 0.769916 2 O d -2
66 -0.456701 2 O d 1 63 -0.417657 2 O d -2
27 -0.099998 1 Ru d 1 24 -0.091449 1 Ru d -2
53 -0.086124 2 O pz 52 0.078761 2 O py
34 -0.070028 1 Ru f -3 12 0.065132 1 Ru pz
Vector 64 Occ=0.000000D+00 E= 6.932388D+00
MO Center= 1.6D+00, -8.8D-11, -8.7D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.177829 1 Ru s 62 1.025697 2 O d 2
50 -0.947027 2 O s 51 0.946189 2 O px
67 -0.844328 2 O d 2 10 0.812530 1 Ru px
54 -0.813741 2 O s 13 0.603123 1 Ru px
60 -0.592187 2 O d 0 3 -0.497348 1 Ru s
Vector 65 Occ=0.000000D+00 E= 2.782311D+01
MO Center= -1.3D-01, -3.0D-10, -3.0D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.251353 1 Ru s 3 -2.484932 1 Ru s
1 -1.700347 1 Ru s 4 1.685766 1 Ru s
5 -0.806264 1 Ru s 54 0.581495 2 O s
13 -0.372766 1 Ru px 55 -0.288710 2 O px
10 0.242062 1 Ru px 33 -0.126182 1 Ru d 2
Vector 66 Occ=0.000000D+00 E= 4.965686D+01
MO Center= 1.6D+00, 5.8D-14, 5.9D-14, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339189 2 O s 41 2.246859 2 O s
50 -0.470934 2 O s 46 0.319336 2 O s
5 0.199586 1 Ru s 51 0.165133 2 O px
13 0.156716 1 Ru px 10 0.085474 1 Ru px
33 0.069823 1 Ru d 2 54 0.057496 2 O s
Vector 67 Occ=0.000000D+00 E= 9.605648D+01
MO Center= -1.5D-01, -2.4D-11, -2.4D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.948686 1 Ru s 2 -1.481901 1 Ru s
3 0.814316 1 Ru s 4 -0.529038 1 Ru s
5 0.254913 1 Ru s 54 -0.182493 2 O s
13 0.117090 1 Ru px 55 0.090531 2 O px
10 -0.070987 1 Ru px 33 0.039314 1 Ru d 2
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.291891 0.000000 0.000000 -0.062331 0.000000 0.000000
2 O 2.955402 0.000000 0.000000 0.062331 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.48 |
----------------------------------------
| WALL | 0.00 | 0.48 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -169.59704490 -6.7D-02 0.06233 0.06233 0.17321 0.30000 15.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.71839 0.06233
Restricting large step in mode 1 eval= 7.3D-02 step=-8.5D-01 new=-3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 27 5s4p2d
Ru Def2-TZVP 14 40 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -169.5766630377 8.89D-01 3.89D-01 15.8
2 -169.5880777654 2.13D-01 6.79D-02 16.2
3 -169.5912869557 1.08D-02 3.16D-03 16.6
4 -169.5913689217 2.45D-03 8.08D-04 17.2
5 -169.5913698333 3.35D-04 1.09D-04 17.8
Total DFT energy = -169.591369833341
One electron energy = -347.607287529889
Coulomb energy = 152.956006414091
Exchange-Corr. energy = -18.369769415502
Nuclear repulsion energy = 43.429680697959
Numeric. integr. density = 22.999999095322
Total iterative time = 2.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.994339D+01
MO Center= 1.5D+00, 1.2D-13, 1.8D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552613 2 O s 42 0.469554 2 O s
Vector 2 Occ=1.000000D+00 E=-3.542968D+00
MO Center= -6.6D-02, 1.8D-09, 1.8D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.863311 1 Ru s 2 -0.656176 1 Ru s
4 0.435062 1 Ru s 1 0.156004 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.402327D+00
MO Center= -4.1D-02, -5.6D-11, -6.0D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.837012 1 Ru px 10 0.173043 1 Ru px
46 0.064006 2 O s 47 -0.035847 2 O px
50 0.030474 2 O s
Vector 4 Occ=1.000000D+00 E=-2.354957D+00
MO Center= -7.3D-02, -2.6D-09, -2.5D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.612091 1 Ru py 9 0.603465 1 Ru pz
11 0.124929 1 Ru py 12 0.123169 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.354957D+00
MO Center= -7.3D-02, -7.8D-11, -7.6D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.612091 1 Ru pz 8 0.603465 1 Ru py
12 -0.124929 1 Ru pz 11 0.123169 1 Ru py
Vector 6 Occ=1.000000D+00 E=-1.354506D+00
MO Center= 1.3D+00, 4.0D-11, 4.3D-11, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.593552 2 O s 50 0.521934 2 O s
7 -0.221202 1 Ru px 42 -0.203190 2 O s
3 -0.165022 1 Ru s 41 -0.122935 2 O s
23 0.105862 1 Ru d 2 2 0.088909 1 Ru s
51 -0.071772 2 O px 13 -0.067300 1 Ru px
Vector 7 Occ=1.000000D+00 E=-8.164149D-01
MO Center= 8.6D-01, 1.9D-09, 1.9D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.249217 1 Ru d -2 48 0.249671 2 O py
22 -0.244390 1 Ru d 1 49 0.244835 2 O pz
52 0.197968 2 O py 53 0.194133 2 O pz
24 0.176984 1 Ru d -2 27 -0.173556 1 Ru d 1
44 0.166354 2 O py 45 0.163132 2 O pz
Vector 8 Occ=1.000000D+00 E=-8.164149D-01
MO Center= 8.6D-01, 1.0D-10, 2.0D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.249217 1 Ru d 1 49 -0.249671 2 O pz
19 0.244390 1 Ru d -2 48 0.244835 2 O py
53 -0.197968 2 O pz 52 0.194133 2 O py
27 0.176984 1 Ru d 1 24 0.173556 1 Ru d -2
45 -0.166354 2 O pz 44 0.163132 2 O py
Vector 9 Occ=1.000000D+00 E=-7.776356D-01
MO Center= 1.0D+00, -2.0D-09, -1.9D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.362072 2 O px 23 -0.310014 1 Ru d 2
51 0.252978 2 O px 43 0.239566 2 O px
28 -0.216419 1 Ru d 2 21 0.178987 1 Ru d 0
50 0.174775 2 O s 46 0.151167 2 O s
3 0.143011 1 Ru s 26 0.124950 1 Ru d 0
Vector 10 Occ=1.000000D+00 E=-6.691291D-01
MO Center= -7.5D-02, 3.2D-11, 3.9D-11, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.590088 1 Ru d -1 25 0.418506 1 Ru d -1
30 0.168947 1 Ru d -1
Vector 11 Occ=1.000000D+00 E=-6.465860D-01
MO Center= -7.5D-02, -2.0D-10, -1.9D-10, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.511799 1 Ru d 0 26 0.355596 1 Ru d 0
23 0.295487 1 Ru d 2 28 0.205304 1 Ru d 2
31 0.155759 1 Ru d 0 33 0.089927 1 Ru d 2
Vector 12 Occ=1.000000D+00 E=-5.728681D-01
MO Center= 4.3D-01, -3.5D-09, -4.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.368026 1 Ru d 1 19 -0.324095 1 Ru d -2
27 0.258214 1 Ru d 1 53 0.253139 2 O pz
49 0.235220 2 O pz 24 -0.227391 1 Ru d -2
52 0.222922 2 O py 48 0.207142 2 O py
45 0.159774 2 O pz 44 0.140702 2 O py
Vector 13 Occ=1.000000D+00 E=-5.728681D-01
MO Center= 4.3D-01, -1.2D-12, 6.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.368026 1 Ru d -2 22 0.324095 1 Ru d 1
24 0.258214 1 Ru d -2 52 -0.253139 2 O py
48 -0.235220 2 O py 27 0.227391 1 Ru d 1
53 0.222922 2 O pz 49 0.207142 2 O pz
44 -0.159774 2 O py 45 0.140702 2 O pz
Vector 14 Occ=0.000000D+00 E=-3.522166D-01
MO Center= 2.3D-02, 1.2D-08, 1.2D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.726134 1 Ru s 3 -0.425253 1 Ru s
4 -0.264300 1 Ru s 6 0.236324 1 Ru s
2 0.233568 1 Ru s 23 -0.220529 1 Ru d 2
28 -0.166609 1 Ru d 2 51 -0.167196 2 O px
47 -0.152773 2 O px 21 0.127323 1 Ru d 0
Vector 15 Occ=0.000000D+00 E=-2.448075D-01
MO Center= -7.4D-01, -2.0D-09, -1.9D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.538852 1 Ru s 6 0.416409 1 Ru s
7 0.314898 1 Ru px 51 0.300764 2 O px
50 -0.254262 2 O s 16 -0.247978 1 Ru px
23 0.225181 1 Ru d 2 33 0.221004 1 Ru d 2
47 0.220532 2 O px 55 0.218986 2 O px
Vector 16 Occ=0.000000D+00 E=-1.671363D-01
MO Center= -2.1D-01, 1.1D-09, -3.1D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.616821 1 Ru pz 17 -0.503523 1 Ru py
15 0.332690 1 Ru pz 14 -0.271581 1 Ru py
9 -0.157848 1 Ru pz 8 0.128854 1 Ru py
57 -0.119436 2 O pz 53 -0.102742 2 O pz
56 0.097498 2 O py 49 -0.085584 2 O pz
Vector 17 Occ=0.000000D+00 E=-1.671363D-01
MO Center= -2.1D-01, -7.5D-09, -6.3D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.616821 1 Ru py 18 0.503523 1 Ru pz
14 0.332690 1 Ru py 15 0.271581 1 Ru pz
8 -0.157848 1 Ru py 9 -0.128854 1 Ru pz
56 -0.119436 2 O py 52 -0.102742 2 O py
57 -0.097498 2 O pz 48 -0.085584 2 O py
Vector 18 Occ=0.000000D+00 E=-1.157531D-01
MO Center= 1.2D+00, 2.4D-09, 2.4D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.590807 2 O s 6 1.572962 1 Ru s
16 1.228646 1 Ru px 13 0.571611 1 Ru px
55 0.352566 2 O px 50 -0.334646 2 O s
5 0.258459 1 Ru s 33 0.224053 1 Ru d 2
51 0.161775 2 O px 23 0.146575 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-6.650122D-02
MO Center= -1.6D+00, 1.1D-08, 1.1D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.933531 1 Ru s 54 -1.356892 2 O s
13 1.327319 1 Ru px 5 -0.806156 1 Ru s
16 -0.658771 1 Ru px 55 0.608440 2 O px
4 0.271478 1 Ru s 3 0.213071 1 Ru s
10 -0.153155 1 Ru px 7 -0.152150 1 Ru px
Vector 20 Occ=0.000000D+00 E=-7.041423D-03
MO Center= -9.2D-02, -1.3D-08, -1.2D-08, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.135869 1 Ru py 15 1.040690 1 Ru pz
17 -0.901802 1 Ru py 18 -0.826236 1 Ru pz
8 -0.199725 1 Ru py 9 -0.182989 1 Ru pz
11 -0.131671 1 Ru py 12 -0.120638 1 Ru pz
52 -0.110905 2 O py 53 -0.101612 2 O pz
Vector 21 Occ=0.000000D+00 E=-7.041423D-03
MO Center= -9.2D-02, 3.0D-10, -7.1D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -1.135869 1 Ru pz 14 1.040690 1 Ru py
18 0.901802 1 Ru pz 17 -0.826236 1 Ru py
9 0.199725 1 Ru pz 8 -0.182989 1 Ru py
12 0.131671 1 Ru pz 11 -0.120638 1 Ru py
53 0.110905 2 O pz 52 -0.101612 2 O py
Vector 22 Occ=0.000000D+00 E= 2.965949D-02
MO Center= 1.4D+00, 3.8D-11, 5.9D-11, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.214116 2 O pz 56 1.154998 2 O py
18 0.466634 1 Ru pz 17 -0.443913 1 Ru py
53 0.352676 2 O pz 52 -0.335503 2 O py
15 0.247193 1 Ru pz 14 -0.235157 1 Ru py
45 0.071238 2 O pz 44 -0.067769 2 O py
Vector 23 Occ=0.000000D+00 E= 2.965949D-02
MO Center= 1.4D+00, -1.9D-10, -1.8D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.214116 2 O py 57 1.154998 2 O pz
17 -0.466634 1 Ru py 18 -0.443913 1 Ru pz
52 -0.352676 2 O py 53 -0.335503 2 O pz
14 -0.247193 1 Ru py 15 -0.235157 1 Ru pz
44 -0.071238 2 O py 45 -0.067769 2 O pz
Vector 24 Occ=0.000000D+00 E= 5.176877D-02
MO Center= 2.3D+00, 2.3D-09, 2.2D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.034140 2 O px 5 1.791499 1 Ru s
16 -0.584008 1 Ru px 51 -0.545351 2 O px
6 -0.538249 1 Ru s 13 0.369844 1 Ru px
4 -0.191464 1 Ru s 54 -0.180518 2 O s
28 -0.134100 1 Ru d 2 50 -0.124219 2 O s
Vector 25 Occ=0.000000D+00 E= 8.878267D-02
MO Center= 1.1D+00, -2.2D-09, -2.2D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 5.121202 2 O s 5 -2.021372 1 Ru s
6 -1.851975 1 Ru s 55 -1.518991 2 O px
50 -1.322692 2 O s 16 -1.310038 1 Ru px
13 -0.433244 1 Ru px 46 -0.185297 2 O s
23 0.140284 1 Ru d 2 28 0.133623 1 Ru d 2
Vector 26 Occ=0.000000D+00 E= 1.703383D-01
MO Center= -7.0D-02, -2.0D-10, -2.2D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.026572 1 Ru d 0 33 0.592691 1 Ru d 2
26 -0.412648 1 Ru d 0 21 -0.251278 1 Ru d 0
28 -0.238242 1 Ru d 2 23 -0.145075 1 Ru d 2
Vector 27 Occ=0.000000D+00 E= 1.810888D-01
MO Center= -6.9D-02, 3.8D-10, 3.7D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.178098 1 Ru d -1 25 -0.455288 1 Ru d -1
20 -0.298611 1 Ru d -1
Vector 28 Occ=0.000000D+00 E= 2.208098D-01
MO Center= 5.2D-02, 9.4D-10, 8.2D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.991795 1 Ru s 54 -3.703464 2 O s
13 2.353150 1 Ru px 55 1.976389 2 O px
33 -0.601874 1 Ru d 2 51 0.565618 2 O px
28 0.413898 1 Ru d 2 4 -0.373287 1 Ru s
31 0.347492 1 Ru d 0 16 -0.324142 1 Ru px
Vector 29 Occ=0.000000D+00 E= 2.687836D-01
MO Center= 1.2D-01, 3.1D-10, -7.5D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.286016 1 Ru d 1 29 1.055519 1 Ru d -2
57 0.856564 2 O pz 56 -0.703039 2 O py
15 -0.513822 1 Ru pz 14 0.421727 1 Ru py
27 -0.360037 1 Ru d 1 24 -0.295506 1 Ru d -2
18 -0.273975 1 Ru pz 53 0.248094 2 O pz
Vector 30 Occ=0.000000D+00 E= 2.687836D-01
MO Center= 1.2D-01, -7.5D-09, -6.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.286016 1 Ru d -2 32 -1.055519 1 Ru d 1
56 -0.856564 2 O py 57 -0.703039 2 O pz
14 0.513822 1 Ru py 15 0.421727 1 Ru pz
24 -0.360037 1 Ru d -2 27 0.295506 1 Ru d 1
17 0.273975 1 Ru py 52 -0.248094 2 O py
Vector 31 Occ=0.000000D+00 E= 3.382152D-01
MO Center= 3.7D-01, 6.3D-09, 6.2D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -9.121733 2 O s 5 8.367636 1 Ru s
13 6.161153 1 Ru px 55 3.057221 2 O px
50 -2.381352 2 O s 6 2.221512 1 Ru s
33 2.220175 1 Ru d 2 51 1.369281 2 O px
31 -1.281818 1 Ru d 0 4 -0.930259 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.515399D-01
MO Center= 1.5D+00, 5.2D-12, -4.2D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.344747 2 O pz 52 1.269847 2 O py
57 0.692979 2 O pz 56 -0.654382 2 O py
49 0.611367 2 O pz 48 -0.577315 2 O py
18 -0.256214 1 Ru pz 17 0.241943 1 Ru py
45 0.186679 2 O pz 15 0.185179 1 Ru pz
Vector 33 Occ=0.000000D+00 E= 8.515399D-01
MO Center= 1.5D+00, -1.9D-10, -1.8D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.344747 2 O py 53 1.269847 2 O pz
56 -0.692979 2 O py 57 -0.654382 2 O pz
48 -0.611367 2 O py 49 -0.577315 2 O pz
17 0.256214 1 Ru py 18 0.241943 1 Ru pz
44 -0.186679 2 O py 14 -0.185179 1 Ru py
Vector 34 Occ=0.000000D+00 E= 8.789635D-01
MO Center= 1.9D+00, 3.1D-10, 3.3D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -4.363888 2 O s 5 4.287726 1 Ru s
13 3.122043 1 Ru px 51 3.137478 2 O px
50 -1.701463 2 O s 33 0.986032 1 Ru d 2
6 0.895372 1 Ru s 47 -0.794535 2 O px
10 0.647073 1 Ru px 31 -0.569286 1 Ru d 0
Vector 35 Occ=0.000000D+00 E= 1.076425D+00
MO Center= 5.4D-01, -1.0D-09, 1.5D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.306597 1 Ru pz 15 -1.010897 1 Ru pz
11 -0.904318 1 Ru py 9 -0.811322 1 Ru pz
14 0.699659 1 Ru py 8 0.561530 1 Ru py
66 0.457418 2 O d 1 63 0.316587 2 O d -2
57 0.295356 2 O pz 18 0.230996 1 Ru pz
Vector 36 Occ=0.000000D+00 E= 1.076425D+00
MO Center= 5.4D-01, 8.3D-09, 5.7D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.306597 1 Ru py 14 -1.010897 1 Ru py
12 0.904318 1 Ru pz 8 -0.811322 1 Ru py
15 -0.699659 1 Ru pz 9 -0.561530 1 Ru pz
63 -0.457418 2 O d -2 66 0.316587 2 O d 1
56 0.295356 2 O py 17 0.230996 1 Ru py
Vector 37 Occ=0.000000D+00 E= 1.197097D+00
MO Center= 1.2D+00, -1.3D-11, -7.8D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.914165 2 O d -1 35 0.355153 1 Ru f -2
30 -0.192119 1 Ru d -1 25 0.090612 1 Ru d -1
20 -0.060431 1 Ru d -1
Vector 38 Occ=0.000000D+00 E= 1.199055D+00
MO Center= 1.2D+00, -1.4D-11, -1.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.795608 2 O d 0 67 0.459344 2 O d 2
38 -0.272361 1 Ru f 1 40 -0.210970 1 Ru f 3
31 -0.166918 1 Ru d 0 33 -0.096370 1 Ru d 2
26 0.083010 1 Ru d 0 21 -0.057260 1 Ru d 0
28 0.047926 1 Ru d 2 23 -0.033059 1 Ru d 2
Vector 39 Occ=0.000000D+00 E= 1.212014D+00
MO Center= -5.4D-02, 3.4D-09, 3.4D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.564626 2 O s 13 -2.275141 1 Ru px
10 1.499544 1 Ru px 5 -1.265645 1 Ru s
46 -1.220144 2 O s 7 -1.011897 1 Ru px
3 0.696579 1 Ru s 4 -0.608236 1 Ru s
16 0.578710 1 Ru px 55 -0.487406 2 O px
Vector 40 Occ=0.000000D+00 E= 1.267520D+00
MO Center= 2.8D-01, 3.0D-08, 3.2D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.180996 1 Ru pz 11 1.108184 1 Ru py
9 -0.694806 1 Ru pz 15 -0.661948 1 Ru pz
8 -0.651969 1 Ru py 14 -0.621137 1 Ru py
66 -0.395188 2 O d 1 63 0.370824 2 O d -2
34 -0.284117 1 Ru f -3 39 -0.259556 1 Ru f 2
Vector 41 Occ=0.000000D+00 E= 1.267520D+00
MO Center= 2.8D-01, 1.1D-09, -1.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.180996 1 Ru py 12 -1.108184 1 Ru pz
8 -0.694806 1 Ru py 14 -0.661948 1 Ru py
9 0.651969 1 Ru pz 15 0.621137 1 Ru pz
63 0.395188 2 O d -2 66 0.370824 2 O d 1
34 -0.302785 1 Ru f -3 39 0.243554 1 Ru f 2
Vector 42 Occ=0.000000D+00 E= 1.307676D+00
MO Center= 8.9D-01, -1.6D-08, -1.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.147775 2 O s 50 -1.732190 2 O s
5 -1.388701 1 Ru s 3 -1.030091 1 Ru s
4 0.960514 1 Ru s 55 -0.896226 2 O px
46 0.864885 2 O s 10 0.645308 1 Ru px
67 0.627512 2 O d 2 28 -0.605596 1 Ru d 2
Vector 43 Occ=0.000000D+00 E= 1.354334D+00
MO Center= 2.4D-01, -2.4D-08, -2.3D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.845222 1 Ru s 50 -3.712553 2 O s
4 -2.284309 1 Ru s 3 2.039874 1 Ru s
13 1.993699 1 Ru px 54 -1.700852 2 O s
51 1.672697 2 O px 10 1.609654 1 Ru px
46 1.301720 2 O s 28 0.862114 1 Ru d 2
Vector 44 Occ=0.000000D+00 E= 1.579418D+00
MO Center= -7.5D-02, 1.7D-09, 1.7D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.745936 1 Ru f -1 37 0.501866 1 Ru f 0
39 0.394331 1 Ru f 2 34 0.187103 1 Ru f -3
24 0.033267 1 Ru d -2 27 0.027610 1 Ru d 1
11 -0.027361 1 Ru py 19 -0.025699 1 Ru d -2
Vector 45 Occ=0.000000D+00 E= 1.579418D+00
MO Center= -7.5D-02, 1.6D-09, 1.6D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.619074 1 Ru f -1 37 -0.604709 1 Ru f 0
39 -0.475137 1 Ru f 2 34 0.155283 1 Ru f -3
27 -0.033267 1 Ru d 1 24 0.027610 1 Ru d -2
12 -0.027361 1 Ru pz 22 0.025699 1 Ru d 1
Vector 46 Occ=0.000000D+00 E= 1.598550D+00
MO Center= -1.2D-01, -1.2D-09, -1.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.452799 1 Ru d -1 20 -1.042242 1 Ru d -1
30 -0.695623 1 Ru d -1 35 -0.480312 1 Ru f -2
64 0.152992 2 O d -1
Vector 47 Occ=0.000000D+00 E= 1.614317D+00
MO Center= -1.2D-01, -9.6D-10, -9.6D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.217379 1 Ru d 0 21 -0.876929 1 Ru d 0
28 0.702854 1 Ru d 2 31 -0.576655 1 Ru d 0
23 -0.506295 1 Ru d 2 38 0.413231 1 Ru f 1
33 -0.332932 1 Ru d 2 40 0.320087 1 Ru f 3
65 0.142341 2 O d 0 67 0.082180 2 O d 2
Vector 48 Occ=0.000000D+00 E= 1.653264D+00
MO Center= 2.2D-01, 4.0D-09, 4.0D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.830633 1 Ru d -1 35 0.805417 1 Ru f -2
20 -0.595644 1 Ru d -1 64 -0.405058 2 O d -1
30 -0.315447 1 Ru d -1
Vector 49 Occ=0.000000D+00 E= 1.666596D+00
MO Center= -1.2D-01, -1.1D-08, -1.2D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 -1.148105 1 Ru d 1 24 1.104975 1 Ru d -2
22 0.788488 1 Ru d 1 19 -0.758867 1 Ru d -2
32 0.722331 1 Ru d 1 29 -0.695196 1 Ru d -2
57 0.316857 2 O pz 56 0.304954 2 O py
34 -0.292790 1 Ru f -3 39 -0.231843 1 Ru f 2
Vector 50 Occ=0.000000D+00 E= 1.666596D+00
MO Center= -1.2D-01, 5.6D-08, 5.4D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.148105 1 Ru d -2 27 1.104975 1 Ru d 1
19 -0.788488 1 Ru d -2 22 -0.758867 1 Ru d 1
29 -0.722331 1 Ru d -2 32 -0.695196 1 Ru d 1
56 0.316857 2 O py 34 -0.304218 1 Ru f -3
57 -0.304954 2 O pz 39 0.223134 1 Ru f 2
Vector 51 Occ=0.000000D+00 E= 1.667480D+00
MO Center= 2.1D-01, -5.8D-08, -5.4D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.779603 1 Ru d 0 38 -0.619283 1 Ru f 1
21 -0.560536 1 Ru d 0 40 -0.479695 1 Ru f 3
28 0.450104 1 Ru d 2 65 -0.337861 2 O d 0
23 -0.323626 1 Ru d 2 31 -0.298478 1 Ru d 0
67 -0.195064 2 O d 2 33 -0.172327 1 Ru d 2
Vector 52 Occ=0.000000D+00 E= 1.759553D+00
MO Center= 5.1D-02, 5.1D-09, 5.1D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.360315 1 Ru s 54 -4.427492 2 O s
13 3.304961 1 Ru px 4 -2.890557 1 Ru s
3 2.367353 1 Ru s 50 -1.777449 2 O s
55 1.590432 2 O px 33 1.328214 1 Ru d 2
51 0.819867 2 O px 31 -0.766845 1 Ru d 0
Vector 53 Occ=0.000000D+00 E= 2.013880D+00
MO Center= 4.0D-01, -9.0D-10, -9.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.057620 1 Ru d 2 4 -0.941953 1 Ru s
50 0.895083 2 O s 23 -0.818401 1 Ru d 2
46 -0.746118 2 O s 51 -0.743469 2 O px
3 0.698062 1 Ru s 26 -0.610617 1 Ru d 0
33 -0.596947 1 Ru d 2 21 0.472504 1 Ru d 0
Vector 54 Occ=0.000000D+00 E= 2.179756D+00
MO Center= 6.2D-01, -4.4D-11, -1.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.930583 1 Ru d 1 66 0.794367 2 O d 1
39 -0.571632 1 Ru f 2 53 0.524266 2 O pz
12 -0.484307 1 Ru pz 24 -0.476010 1 Ru d -2
22 -0.456841 1 Ru d 1 37 0.447420 1 Ru f 0
63 -0.406333 2 O d -2 34 -0.359990 1 Ru f -3
Vector 55 Occ=0.000000D+00 E= 2.179756D+00
MO Center= 6.2D-01, -6.7D-11, 9.0D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.930583 1 Ru d -2 63 0.794367 2 O d -2
34 0.703768 1 Ru f -3 52 -0.524266 2 O py
11 0.484307 1 Ru py 27 0.476010 1 Ru d 1
19 -0.456841 1 Ru d -2 66 0.406333 2 O d 1
39 -0.292400 1 Ru f 2 53 0.268172 2 O pz
Vector 56 Occ=0.000000D+00 E= 2.876227D+00
MO Center= 1.1D+00, 8.2D-10, 8.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 4.148326 2 O s 10 -3.157707 1 Ru px
51 -3.167437 2 O px 5 -3.086475 1 Ru s
4 -2.904768 1 Ru s 3 2.550376 1 Ru s
13 -1.486773 1 Ru px 28 -1.328908 1 Ru d 2
54 1.324852 2 O s 67 1.305038 2 O d 2
Vector 57 Occ=0.000000D+00 E= 4.773073D+00
MO Center= 1.5D+00, -6.1D-13, -3.4D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.177099 2 O py 49 -1.006390 2 O pz
44 -0.970341 2 O py 45 0.829618 2 O pz
52 -0.718648 2 O py 53 0.614426 2 O pz
56 0.266081 2 O py 57 -0.227493 2 O pz
17 -0.086783 1 Ru py 29 0.079919 1 Ru d -2
Vector 58 Occ=0.000000D+00 E= 4.773073D+00
MO Center= 1.5D+00, -8.7D-12, -1.0D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.177099 2 O pz 48 1.006390 2 O py
45 -0.970341 2 O pz 44 -0.829618 2 O py
53 -0.718648 2 O pz 52 -0.614426 2 O py
57 0.266081 2 O pz 56 0.227493 2 O py
18 -0.086783 1 Ru pz 32 -0.079919 1 Ru d 1
Vector 59 Occ=0.000000D+00 E= 5.345318D+00
MO Center= 1.3D+00, 9.0D-11, 9.0D-11, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.790823 2 O px 43 -1.276321 2 O px
10 1.207669 1 Ru px 4 1.054434 1 Ru s
3 -0.993212 1 Ru s 50 -0.962291 2 O s
54 0.949872 2 O s 28 0.757992 1 Ru d 2
13 -0.467897 1 Ru px 7 -0.448241 1 Ru px
Vector 60 Occ=0.000000D+00 E= 6.405641D+00
MO Center= 1.5D+00, -2.5D-12, -2.0D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.127199 2 O d -1 64 -0.532435 2 O d -1
30 0.047793 1 Ru d -1 35 0.043448 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.405791D+00
MO Center= 1.5D+00, -2.1D-12, -1.6D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.976182 2 O d 0 62 0.563599 2 O d 2
65 -0.461130 2 O d 0 67 -0.266234 2 O d 2
31 0.041177 1 Ru d 0 38 -0.034415 1 Ru f 1
40 -0.026658 1 Ru f 3
Vector 62 Occ=0.000000D+00 E= 6.589596D+00
MO Center= 1.5D+00, 2.5D-12, -6.3D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.118317 2 O d -2 63 -0.664375 2 O d -2
61 0.265063 2 O d 1 24 -0.179106 1 Ru d -2
52 0.173712 2 O py 66 -0.157470 2 O d 1
11 -0.145879 1 Ru py 34 -0.120971 1 Ru f -3
14 -0.079607 1 Ru py 29 -0.067880 1 Ru d -2
Vector 63 Occ=0.000000D+00 E= 6.589596D+00
MO Center= 1.5D+00, 1.1D-12, 3.4D-12, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.118317 2 O d 1 66 -0.664375 2 O d 1
58 -0.265063 2 O d -2 27 -0.179106 1 Ru d 1
53 -0.173712 2 O pz 63 0.157470 2 O d -2
12 0.145879 1 Ru pz 39 0.098796 1 Ru f 2
15 0.079607 1 Ru pz 37 -0.076490 1 Ru f 0
Vector 64 Occ=0.000000D+00 E= 6.874822D+00
MO Center= 1.5D+00, -1.6D-12, -1.6D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.702508 1 Ru s 50 -1.474238 2 O s
51 1.200462 2 O px 54 -1.153361 2 O s
10 1.050856 1 Ru px 62 1.031847 2 O d 2
67 -0.942859 2 O d 2 4 0.883337 1 Ru s
13 0.827550 1 Ru px 3 -0.672061 1 Ru s
Vector 65 Occ=0.000000D+00 E= 2.804322D+01
MO Center= -5.0D-02, -3.5D-10, -3.5D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.288466 1 Ru s 3 -2.633724 1 Ru s
4 1.884268 1 Ru s 1 -1.711204 1 Ru s
5 -0.774146 1 Ru s 54 0.680197 2 O s
10 0.439244 1 Ru px 13 -0.352351 1 Ru px
50 -0.328311 2 O s 55 -0.325378 2 O px
Vector 66 Occ=0.000000D+00 E= 4.970209D+01
MO Center= 1.5D+00, -1.4D-13, -1.3D-13, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.340837 2 O s 41 2.247150 2 O s
50 -0.575948 2 O s 5 0.386260 1 Ru s
46 0.334619 2 O s 13 0.278388 1 Ru px
51 0.214780 2 O px 33 0.109885 1 Ru d 2
54 -0.107473 2 O s 10 0.100964 1 Ru px
Vector 67 Occ=0.000000D+00 E= 9.613172D+01
MO Center= -7.3D-02, -2.5D-11, -2.5D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.955295 1 Ru s 2 -1.498342 1 Ru s
3 0.861894 1 Ru s 4 -0.589790 1 Ru s
5 0.249298 1 Ru s 54 -0.214751 2 O s
10 -0.128986 1 Ru px 13 0.112316 1 Ru px
55 0.102767 2 O px 50 0.093564 2 O s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.992618D+01
MO Center= 1.5D+00, 1.4D-13, 1.7D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552908 2 O s 42 0.469701 2 O s
Vector 2 Occ=1.000000D+00 E=-3.462247D+00
MO Center= -6.7D-02, 2.6D-09, 2.5D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.865653 1 Ru s 2 -0.656689 1 Ru s
4 0.434514 1 Ru s 1 0.155980 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.317555D+00
MO Center= -3.0D-02, 3.5D-12, -1.1D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.835730 1 Ru px 10 0.167660 1 Ru px
46 0.066048 2 O s 50 0.045560 2 O s
47 -0.037935 2 O px 3 -0.031186 1 Ru s
42 -0.025636 2 O s
Vector 4 Occ=1.000000D+00 E=-2.249532D+00
MO Center= -7.4D-02, 9.0D-11, 1.4D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.609734 1 Ru py 9 -0.610106 1 Ru pz
11 0.120348 1 Ru py 12 -0.120421 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.249532D+00
MO Center= -7.4D-02, -2.3D-09, -2.3D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.610106 1 Ru py 9 0.609734 1 Ru pz
11 0.120421 1 Ru py 12 0.120348 1 Ru pz
Vector 6 Occ=1.000000D+00 E=-1.286380D+00
MO Center= 1.3D+00, 1.7D-12, -2.3D-12, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.572634 2 O s 50 0.522268 2 O s
7 -0.241001 1 Ru px 42 -0.198561 2 O s
3 -0.169618 1 Ru s 41 -0.120504 2 O s
23 0.107686 1 Ru d 2 2 0.093202 1 Ru s
51 -0.074479 2 O px 28 0.069303 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.390799D-01
MO Center= 1.1D+00, -2.6D-09, -2.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.369324 2 O px 23 -0.286519 1 Ru d 2
51 0.266026 2 O px 43 0.244686 2 O px
28 -0.201604 1 Ru d 2 50 0.193928 2 O s
21 0.165422 1 Ru d 0 46 0.147178 2 O s
3 0.144343 1 Ru s 26 0.116396 1 Ru d 0
Vector 8 Occ=1.000000D+00 E=-7.070871D-01
MO Center= 8.8D-01, -4.6D-11, -1.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.234743 2 O py 49 -0.231530 2 O pz
19 0.230311 1 Ru d -2 22 0.227159 1 Ru d 1
52 0.212885 2 O py 53 -0.209971 2 O pz
24 0.168236 1 Ru d -2 27 0.165933 1 Ru d 1
44 0.153422 2 O py 45 -0.151322 2 O pz
Vector 9 Occ=1.000000D+00 E=-7.070871D-01
MO Center= 8.8D-01, 2.3D-09, 2.3D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.234743 2 O pz 48 0.231530 2 O py
22 -0.230311 1 Ru d 1 19 0.227159 1 Ru d -2
53 0.212885 2 O pz 52 0.209971 2 O py
27 -0.168236 1 Ru d 1 24 0.165933 1 Ru d -2
45 0.153422 2 O pz 44 0.151322 2 O py
Vector 10 Occ=1.000000D+00 E=-6.006795D-01
MO Center= -7.4D-02, 5.8D-10, 5.4D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.492950 1 Ru d 0 26 0.351886 1 Ru d 0
23 0.284605 1 Ru d 2 28 0.203161 1 Ru d 2
31 0.189140 1 Ru d 0 33 0.109200 1 Ru d 2
Vector 11 Occ=0.000000D+00 E=-3.606484D-01
MO Center= -2.3D-01, 1.9D-09, 2.0D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.505272 1 Ru s 13 -0.355064 1 Ru px
3 -0.335287 1 Ru s 4 -0.318288 1 Ru s
54 0.238738 2 O s 6 0.226617 1 Ru s
2 0.202692 1 Ru s 33 -0.192733 1 Ru d 2
23 -0.163519 1 Ru d 2 51 -0.141392 2 O px
Vector 12 Occ=0.000000D+00 E=-3.547627D-01
MO Center= -7.4D-02, 2.2D-09, 2.3D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.509167 1 Ru d -1 30 0.382311 1 Ru d -1
25 0.342462 1 Ru d -1
Vector 13 Occ=0.000000D+00 E=-3.037304D-01
MO Center= 1.0D-01, -8.0D-09, -8.3D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.335481 1 Ru d -2 14 -0.273904 1 Ru py
52 -0.256473 2 O py 29 0.241324 1 Ru d -2
22 -0.236403 1 Ru d 1 24 0.221263 1 Ru d -2
15 -0.193012 1 Ru pz 48 -0.189246 2 O py
53 -0.180729 2 O pz 32 -0.170054 1 Ru d 1
Vector 14 Occ=0.000000D+00 E=-3.037304D-01
MO Center= 1.0D-01, -5.8D-10, -4.1D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.335481 1 Ru d 1 15 0.273904 1 Ru pz
53 0.256473 2 O pz 32 0.241324 1 Ru d 1
19 0.236403 1 Ru d -2 27 0.221263 1 Ru d 1
14 -0.193012 1 Ru py 49 0.189246 2 O pz
52 -0.180729 2 O py 29 0.170054 1 Ru d -2
Vector 15 Occ=0.000000D+00 E=-2.515695D-01
MO Center= -6.5D-01, 3.5D-09, 3.5D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.461722 1 Ru px 7 -0.280513 1 Ru px
16 0.270426 1 Ru px 51 -0.265532 2 O px
33 -0.253620 1 Ru d 2 6 -0.235291 1 Ru s
23 -0.229875 1 Ru d 2 47 -0.216710 2 O px
50 0.180652 2 O s 5 -0.172195 1 Ru s
Vector 16 Occ=0.000000D+00 E=-1.743433D-01
MO Center= -1.2D-02, -1.3D-09, 1.0D-09, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.580501 1 Ru py 17 0.539033 1 Ru py
15 -0.258176 1 Ru pz 52 -0.251731 2 O py
18 -0.239733 1 Ru pz 19 0.223977 1 Ru d -2
56 -0.202891 2 O py 24 0.180882 1 Ru d -2
48 -0.181002 2 O py 8 -0.135875 1 Ru py
Vector 17 Occ=0.000000D+00 E=-1.743433D-01
MO Center= -1.2D-02, 3.0D-09, 6.8D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.580501 1 Ru pz 18 0.539033 1 Ru pz
14 0.258176 1 Ru py 53 -0.251731 2 O pz
17 0.239733 1 Ru py 22 -0.223977 1 Ru d 1
57 -0.202891 2 O pz 27 -0.180882 1 Ru d 1
49 -0.181002 2 O pz 9 -0.135875 1 Ru pz
Vector 18 Occ=0.000000D+00 E=-1.054874D-01
MO Center= 1.3D+00, -1.6D-09, -1.7D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.594554 1 Ru s 54 -1.525819 2 O s
16 1.115458 1 Ru px 13 0.629705 1 Ru px
55 0.423182 2 O px 50 -0.417865 2 O s
5 0.267795 1 Ru s 33 0.230198 1 Ru d 2
51 0.176962 2 O px 23 0.169180 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-4.121093D-02
MO Center= -1.6D+00, 2.9D-08, 2.8D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.872800 1 Ru s 13 1.210550 1 Ru px
54 -1.190093 2 O s 5 -0.988500 1 Ru s
16 -0.694750 1 Ru px 55 0.507981 2 O px
4 0.326677 1 Ru s 3 0.171986 1 Ru s
10 -0.157751 1 Ru px 7 -0.142566 1 Ru px
Vector 20 Occ=0.000000D+00 E=-8.409420D-03
MO Center= 3.6D-01, -1.9D-08, -2.4D-08, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.165913 1 Ru pz 14 0.906905 1 Ru py
18 -0.880509 1 Ru pz 17 -0.684903 1 Ru py
57 -0.320924 2 O pz 56 -0.249631 2 O py
12 -0.172428 1 Ru pz 9 -0.146743 1 Ru pz
11 -0.134123 1 Ru py 8 -0.114144 1 Ru py
Vector 21 Occ=0.000000D+00 E=-8.409420D-03
MO Center= 3.6D-01, -3.6D-09, 2.7D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.165913 1 Ru py 15 -0.906905 1 Ru pz
17 -0.880509 1 Ru py 18 0.684903 1 Ru pz
56 -0.320924 2 O py 57 0.249631 2 O pz
11 -0.172428 1 Ru py 8 -0.146743 1 Ru py
12 0.134123 1 Ru pz 9 0.114144 1 Ru pz
Vector 22 Occ=0.000000D+00 E= 3.448160D-02
MO Center= 8.4D-01, -2.9D-09, -3.1D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.130356 2 O pz 56 1.040164 2 O py
18 -0.704105 1 Ru pz 17 -0.647924 1 Ru py
53 -0.426432 2 O pz 52 -0.392407 2 O py
15 0.140447 1 Ru pz 14 0.129241 1 Ru py
32 -0.107137 1 Ru d 1 29 0.098589 1 Ru d -2
Vector 23 Occ=0.000000D+00 E= 3.448160D-02
MO Center= 8.4D-01, -1.9D-10, 1.6D-10, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.130356 2 O py 57 -1.040164 2 O pz
17 -0.704105 1 Ru py 18 0.647924 1 Ru pz
52 -0.426432 2 O py 53 0.392407 2 O pz
14 0.140447 1 Ru py 15 -0.129241 1 Ru pz
29 0.107137 1 Ru d -2 32 0.098589 1 Ru d 1
Vector 24 Occ=0.000000D+00 E= 5.301247D-02
MO Center= 2.2D+00, -1.7D-09, -1.6D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.933378 2 O px 5 1.635605 1 Ru s
16 -0.647421 1 Ru px 6 -0.578776 1 Ru s
51 -0.578478 2 O px 13 0.347654 1 Ru px
4 -0.189443 1 Ru s 50 -0.184414 2 O s
28 -0.173527 1 Ru d 2 23 -0.132678 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 9.342204D-02
MO Center= 1.1D+00, -1.2D-09, -1.3D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.963653 2 O s 5 -1.930885 1 Ru s
6 -1.768680 1 Ru s 55 -1.568174 2 O px
50 -1.462923 2 O s 16 -1.287988 1 Ru px
13 -0.304300 1 Ru px 46 -0.163343 2 O s
23 0.127086 1 Ru d 2 28 0.117362 1 Ru d 2
Vector 26 Occ=0.000000D+00 E= 1.137503D-01
MO Center= -7.6D-02, -2.9D-10, -3.7D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.151005 1 Ru d -1 25 -0.579476 1 Ru d -1
20 -0.367027 1 Ru d -1
Vector 27 Occ=0.000000D+00 E= 1.533517D-01
MO Center= -7.2D-02, 6.2D-10, 6.0D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.031662 1 Ru d 0 33 0.595630 1 Ru d 2
26 -0.450304 1 Ru d 0 28 -0.259983 1 Ru d 2
21 -0.252892 1 Ru d 0 23 -0.146007 1 Ru d 2
Vector 28 Occ=0.000000D+00 E= 1.882010D-01
MO Center= -7.2D-02, -4.8D-09, -4.8D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.256265 1 Ru s 54 -1.511988 2 O s
55 1.342279 2 O px 13 1.091399 1 Ru px
33 -1.021150 1 Ru d 2 16 -0.589305 1 Ru px
31 0.589561 1 Ru d 0 28 0.476417 1 Ru d 2
50 0.393482 2 O s 6 -0.303378 1 Ru s
Vector 29 Occ=0.000000D+00 E= 2.351161D-01
MO Center= 2.9D-01, 2.3D-11, 1.6D-12, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.637271 1 Ru d -2 56 -1.208875 2 O py
14 0.724417 1 Ru py 24 -0.530205 1 Ru d -2
17 0.393840 1 Ru py 32 -0.298531 1 Ru d 1
52 -0.282298 2 O py 19 -0.256923 1 Ru d -2
57 -0.220420 2 O pz 15 0.132086 1 Ru pz
Vector 30 Occ=0.000000D+00 E= 2.351161D-01
MO Center= 2.9D-01, -1.1D-10, -3.2D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.637271 1 Ru d 1 57 1.208875 2 O pz
15 -0.724417 1 Ru pz 27 -0.530205 1 Ru d 1
18 -0.393840 1 Ru pz 29 0.298531 1 Ru d -2
53 0.282298 2 O pz 22 -0.256923 1 Ru d 1
56 -0.220420 2 O py 14 0.132086 1 Ru py
Vector 31 Occ=0.000000D+00 E= 3.117051D-01
MO Center= 6.1D-01, 4.4D-09, 4.4D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -9.960248 2 O s 5 9.213128 1 Ru s
13 6.636339 1 Ru px 55 3.464638 2 O px
6 2.361154 1 Ru s 50 -2.367757 2 O s
33 2.096509 1 Ru d 2 51 1.513219 2 O px
31 -1.210420 1 Ru d 0 4 -1.023594 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.772388D-01
MO Center= 1.9D+00, -3.1D-09, -2.9D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.269035 1 Ru s 54 -4.235681 2 O s
51 3.158375 2 O px 13 3.120913 1 Ru px
50 -1.842044 2 O s 33 0.990418 1 Ru d 2
6 0.857702 1 Ru s 47 -0.807269 2 O px
10 0.649130 1 Ru px 31 -0.571818 1 Ru d 0
Vector 33 Occ=0.000000D+00 E= 8.850685D-01
MO Center= 1.5D+00, 3.0D-09, 1.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.572603 2 O py 53 0.938503 2 O pz
56 -0.818500 2 O py 48 -0.753101 2 O py
57 -0.488467 2 O pz 49 -0.449438 2 O pz
17 0.297096 1 Ru py 44 -0.223170 2 O py
14 -0.189767 1 Ru py 18 0.177302 1 Ru pz
Vector 34 Occ=0.000000D+00 E= 8.850685D-01
MO Center= 1.5D+00, -3.5D-10, 6.4D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.572603 2 O pz 52 -0.938503 2 O py
57 -0.818500 2 O pz 49 -0.753101 2 O pz
56 0.488467 2 O py 48 0.449438 2 O py
18 0.297096 1 Ru pz 45 -0.223170 2 O pz
15 -0.189767 1 Ru pz 17 -0.177302 1 Ru py
Vector 35 Occ=0.000000D+00 E= 1.099896D+00
MO Center= 4.6D-01, 3.0D-09, 2.8D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.232996 1 Ru py 12 1.158234 1 Ru pz
14 -0.913290 1 Ru py 15 -0.857913 1 Ru pz
8 -0.772474 1 Ru py 9 -0.725635 1 Ru pz
63 -0.384360 2 O d -2 66 0.361055 2 O d 1
56 0.244273 2 O py 57 0.229462 2 O pz
Vector 36 Occ=0.000000D+00 E= 1.099896D+00
MO Center= 4.6D-01, -8.0D-10, -6.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -1.232996 1 Ru pz 11 1.158234 1 Ru py
15 0.913290 1 Ru pz 14 -0.857913 1 Ru py
9 0.772474 1 Ru pz 8 -0.725635 1 Ru py
66 -0.384360 2 O d 1 63 -0.361055 2 O d -2
57 -0.244273 2 O pz 56 0.229462 2 O py
Vector 37 Occ=0.000000D+00 E= 1.222049D+00
MO Center= 1.2D+00, -2.4D-10, -2.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.802816 2 O d 0 67 0.463506 2 O d 2
38 -0.258308 1 Ru f 1 40 -0.200085 1 Ru f 3
31 -0.175622 1 Ru d 0 26 0.107983 1 Ru d 0
33 -0.101395 1 Ru d 2 21 -0.080262 1 Ru d 0
28 0.062344 1 Ru d 2 23 -0.046339 1 Ru d 2
Vector 38 Occ=0.000000D+00 E= 1.222532D+00
MO Center= 6.7D-02, 7.2D-10, 7.3D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.660673 2 O s 13 -2.140013 1 Ru px
10 1.416096 1 Ru px 46 -1.298467 2 O s
5 -1.255683 1 Ru s 7 -0.979567 1 Ru px
16 0.594863 1 Ru px 3 0.586734 1 Ru s
4 -0.495122 1 Ru s 28 -0.490852 1 Ru d 2
Vector 39 Occ=0.000000D+00 E= 1.226507D+00
MO Center= 1.3D+00, -8.6D-11, -7.6D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.936166 2 O d -1 35 0.304389 1 Ru f -2
30 -0.194011 1 Ru d -1 25 0.121764 1 Ru d -1
20 -0.095721 1 Ru d -1
Vector 40 Occ=0.000000D+00 E= 1.291001D+00
MO Center= 3.6D-01, 1.4D-08, 1.4D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.059672 1 Ru py 12 1.050046 1 Ru pz
8 -0.624066 1 Ru py 9 -0.618397 1 Ru pz
14 -0.556608 1 Ru py 15 -0.551552 1 Ru pz
63 0.419357 2 O d -2 66 -0.415547 2 O d 1
34 -0.302968 1 Ru f -3 39 -0.220383 1 Ru f 2
Vector 41 Occ=0.000000D+00 E= 1.291001D+00
MO Center= 3.6D-01, -1.3D-09, -1.4D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -1.059672 1 Ru pz 11 1.050046 1 Ru py
9 0.624066 1 Ru pz 8 -0.618397 1 Ru py
15 0.556608 1 Ru pz 14 -0.551552 1 Ru py
66 0.419357 2 O d 1 63 0.415547 2 O d -2
34 -0.300216 1 Ru f -3 39 0.222403 1 Ru f 2
Vector 42 Occ=0.000000D+00 E= 1.319181D+00
MO Center= 8.7D-01, -9.9D-09, -9.8D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.086272 2 O s 50 -1.694464 2 O s
5 -1.326924 1 Ru s 3 -0.962625 1 Ru s
4 0.876266 1 Ru s 46 0.865909 2 O s
55 -0.853395 2 O px 28 -0.645536 1 Ru d 2
67 0.630936 2 O d 2 10 0.606847 1 Ru px
Vector 43 Occ=0.000000D+00 E= 1.387172D+00
MO Center= 1.8D-01, -8.5D-09, -8.3D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.861290 1 Ru s 50 -3.617692 2 O s
4 -2.366164 1 Ru s 3 2.129853 1 Ru s
13 1.948816 1 Ru px 54 -1.779461 2 O s
10 1.708378 1 Ru px 51 1.644864 2 O px
46 1.238636 2 O s 55 0.876071 2 O px
Vector 44 Occ=0.000000D+00 E= 1.617877D+00
MO Center= -9.6D-02, 2.4D-09, 2.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.636711 1 Ru d -1 20 -1.206695 1 Ru d -1
30 -0.725848 1 Ru d -1 35 -0.141857 1 Ru f -2
64 -0.043553 2 O d -1
Vector 45 Occ=0.000000D+00 E= 1.644483D+00
MO Center= -1.1D-01, -4.2D-09, -4.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.406825 1 Ru d 0 21 -1.028841 1 Ru d 0
28 0.812231 1 Ru d 2 31 -0.626013 1 Ru d 0
23 -0.594001 1 Ru d 2 33 -0.361429 1 Ru d 2
38 0.161193 1 Ru f 1 40 0.124860 1 Ru f 3
Vector 46 Occ=0.000000D+00 E= 1.658088D+00
MO Center= -8.0D-02, 4.1D-10, -9.0D-10, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.739820 1 Ru f -1 37 -0.504566 1 Ru f 0
39 -0.350131 1 Ru f 2 34 0.232994 1 Ru f -3
24 -0.188032 1 Ru d -2 27 0.148882 1 Ru d 1
19 0.135355 1 Ru d -2 29 0.113372 1 Ru d -2
22 -0.107173 1 Ru d 1 32 -0.089767 1 Ru d 1
Vector 47 Occ=0.000000D+00 E= 1.658088D+00
MO Center= -8.0D-02, 5.3D-09, 6.7D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.637243 1 Ru f 0 36 0.585785 1 Ru f -1
39 0.442200 1 Ru f 2 27 -0.188032 1 Ru d 1
34 0.184484 1 Ru f -3 24 -0.148882 1 Ru d -2
22 0.135355 1 Ru d 1 32 0.113372 1 Ru d 1
19 0.107173 1 Ru d -2 29 0.089767 1 Ru d -2
Vector 48 Occ=0.000000D+00 E= 1.699967D+00
MO Center= -1.1D-01, -7.6D-09, -7.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.313519 1 Ru d -2 19 -0.913687 1 Ru d -2
27 -0.873915 1 Ru d 1 29 -0.784405 1 Ru d -2
22 0.607898 1 Ru d 1 32 0.521883 1 Ru d 1
56 0.354662 2 O py 34 -0.311011 1 Ru f -3
14 -0.255996 1 Ru py 39 -0.235337 1 Ru f 2
Vector 49 Occ=0.000000D+00 E= 1.699967D+00
MO Center= -1.1D-01, 2.7D-09, 2.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.313519 1 Ru d 1 22 -0.913687 1 Ru d 1
24 0.873915 1 Ru d -2 32 -0.784405 1 Ru d 1
19 -0.607898 1 Ru d -2 29 -0.521883 1 Ru d -2
39 0.353718 1 Ru f 2 57 -0.354662 2 O pz
15 0.255996 1 Ru pz 56 0.235965 2 O py
Vector 50 Occ=0.000000D+00 E= 1.714347D+00
MO Center= 1.8D-01, -2.3D-09, -2.3D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.731962 1 Ru f 1 40 0.566975 1 Ru f 3
65 0.356235 2 O d 0 26 -0.275665 1 Ru d 0
67 0.205672 2 O d 2 21 0.199131 1 Ru d 0
28 -0.159155 1 Ru d 2 23 0.114968 1 Ru d 2
31 0.069365 1 Ru d 0 33 0.040048 1 Ru d 2
Vector 51 Occ=0.000000D+00 E= 1.735907D+00
MO Center= 1.5D-01, 2.1D-09, 2.1D-09, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.944878 1 Ru f -2 64 -0.388042 2 O d -1
25 0.210917 1 Ru d -1 20 -0.151156 1 Ru d -1
30 -0.038034 1 Ru d -1
Vector 52 Occ=0.000000D+00 E= 1.787942D+00
MO Center= 7.7D-02, 4.6D-09, 4.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.122566 1 Ru s 54 -4.313314 2 O s
13 3.193918 1 Ru px 4 -2.775931 1 Ru s
3 2.296779 1 Ru s 50 -1.655703 2 O s
55 1.538687 2 O px 33 1.293592 1 Ru d 2
51 0.788862 2 O px 31 -0.746856 1 Ru d 0
Vector 53 Occ=0.000000D+00 E= 2.034328D+00
MO Center= 4.0D-01, -2.1D-10, -2.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.068086 1 Ru s 28 -0.992603 1 Ru d 2
50 -0.820519 2 O s 3 -0.797435 1 Ru s
23 0.781048 1 Ru d 2 46 0.739758 2 O s
51 0.709875 2 O px 26 0.573080 1 Ru d 0
33 0.508916 1 Ru d 2 47 -0.461155 2 O px
Vector 54 Occ=0.000000D+00 E= 2.212578D+00
MO Center= 6.0D-01, 2.9D-11, -1.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.787232 1 Ru d 1 66 0.692777 2 O d 1
24 -0.622071 1 Ru d -2 63 -0.547432 2 O d -2
39 -0.518407 1 Ru f 2 34 -0.499561 1 Ru f -3
53 0.455561 2 O pz 12 -0.431699 1 Ru pz
37 0.398115 1 Ru f 0 22 -0.385399 1 Ru d 1
Vector 55 Occ=0.000000D+00 E= 2.212578D+00
MO Center= 6.0D-01, -3.0D-10, -2.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.787232 1 Ru d -2 63 0.692777 2 O d -2
34 0.632196 1 Ru f -3 27 0.622071 1 Ru d 1
66 0.547432 2 O d 1 52 -0.455561 2 O py
11 0.431699 1 Ru py 39 -0.409645 1 Ru f 2
19 -0.385399 1 Ru d -2 53 0.359984 2 O pz
Vector 56 Occ=0.000000D+00 E= 2.882950D+00
MO Center= 1.1D+00, 6.6D-10, 6.5D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 4.136602 2 O s 10 -3.148239 1 Ru px
51 -3.153449 2 O px 5 -3.056007 1 Ru s
4 -2.934755 1 Ru s 3 2.582518 1 Ru s
13 -1.474465 1 Ru px 28 -1.318557 1 Ru d 2
54 1.304526 2 O s 67 1.304238 2 O d 2
Vector 57 Occ=0.000000D+00 E= 4.817064D+00
MO Center= 1.5D+00, -1.3D-11, 7.2D-12, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.298023 2 O py 44 -1.081441 2 O py
49 -0.824686 2 O pz 52 -0.787451 2 O py
45 0.687082 2 O pz 53 0.500299 2 O pz
56 0.293349 2 O py 57 -0.186376 2 O pz
17 -0.095633 1 Ru py 29 0.085874 1 Ru d -2
Vector 58 Occ=0.000000D+00 E= 4.817064D+00
MO Center= 1.5D+00, -3.5D-11, -5.5D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.298023 2 O pz 45 -1.081441 2 O pz
48 0.824686 2 O py 53 -0.787451 2 O pz
44 -0.687082 2 O py 52 -0.500299 2 O py
57 0.293349 2 O pz 56 0.186376 2 O py
18 -0.095633 1 Ru pz 32 -0.085874 1 Ru d 1
Vector 59 Occ=0.000000D+00 E= 5.348284D+00
MO Center= 1.3D+00, 1.0D-10, 9.9D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.787378 2 O px 43 -1.277770 2 O px
10 1.194332 1 Ru px 4 1.046742 1 Ru s
3 -0.988733 1 Ru s 50 -0.958220 2 O s
54 0.946368 2 O s 28 0.748919 1 Ru d 2
13 -0.462038 1 Ru px 7 -0.444350 1 Ru px
Vector 60 Occ=0.000000D+00 E= 6.486820D+00
MO Center= 1.5D+00, 1.3D-11, 1.3D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.976195 2 O d 0 62 0.563606 2 O d 2
65 -0.456731 2 O d 0 67 -0.263693 2 O d 2
31 0.040506 1 Ru d 0 38 -0.034106 1 Ru f 1
40 -0.026419 1 Ru f 3
Vector 61 Occ=0.000000D+00 E= 6.486867D+00
MO Center= 1.5D+00, 1.4D-11, 1.3D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.127211 2 O d -1 64 -0.527310 2 O d -1
30 0.046204 1 Ru d -1 35 0.043054 1 Ru f -2
Vector 62 Occ=0.000000D+00 E= 6.620393D+00
MO Center= 1.5D+00, -3.9D-12, -1.1D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.139253 2 O d -2 63 -0.673361 2 O d -2
24 -0.182533 1 Ru d -2 52 0.170984 2 O py
61 -0.152093 2 O d 1 11 -0.148386 1 Ru py
34 -0.122746 1 Ru f -3 66 0.089895 2 O d 1
14 -0.079525 1 Ru py 29 -0.067344 1 Ru d -2
Vector 63 Occ=0.000000D+00 E= 6.620393D+00
MO Center= 1.5D+00, -1.4D-11, -6.0D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.139253 2 O d 1 66 -0.673361 2 O d 1
27 -0.182533 1 Ru d 1 53 -0.170984 2 O pz
58 0.152093 2 O d -2 12 0.148386 1 Ru pz
39 0.100233 1 Ru f 2 63 -0.089895 2 O d -2
15 0.079525 1 Ru pz 37 -0.077623 1 Ru f 0
Vector 64 Occ=0.000000D+00 E= 6.904011D+00
MO Center= 1.5D+00, -5.2D-12, -4.8D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.681629 1 Ru s 50 -1.448798 2 O s
51 1.184347 2 O px 54 -1.143227 2 O s
10 1.041163 1 Ru px 62 1.031721 2 O d 2
67 -0.936763 2 O d 2 4 0.878052 1 Ru s
13 0.815233 1 Ru px 3 -0.668254 1 Ru s
Vector 65 Occ=0.000000D+00 E= 2.801320D+01
MO Center= -5.0D-02, -3.0D-10, -2.9D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.288536 1 Ru s 3 -2.635391 1 Ru s
4 1.885563 1 Ru s 1 -1.710565 1 Ru s
5 -0.774376 1 Ru s 54 0.680556 2 O s
10 0.439060 1 Ru px 13 -0.352518 1 Ru px
50 -0.328394 2 O s 55 -0.325557 2 O px
Vector 66 Occ=0.000000D+00 E= 4.968682D+01
MO Center= 1.5D+00, -8.2D-15, -3.0D-15, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.340892 2 O s 41 2.247101 2 O s
50 -0.575831 2 O s 5 0.385979 1 Ru s
46 0.334710 2 O s 13 0.278134 1 Ru px
51 0.214677 2 O px 33 0.109767 1 Ru d 2
54 -0.107180 2 O s 10 0.101042 1 Ru px
Vector 67 Occ=0.000000D+00 E= 9.612364D+01
MO Center= -7.3D-02, -2.2D-11, -2.1D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.955984 1 Ru s 2 -1.499664 1 Ru s
3 0.862962 1 Ru s 4 -0.590574 1 Ru s
5 0.249605 1 Ru s 54 -0.215036 2 O s
10 -0.129121 1 Ru px 13 0.112460 1 Ru px
55 0.102904 2 O px 50 0.093688 2 O s
Line search:
step= 1.00 grad=-1.9D-02 hess= 2.4D-02 energy= -169.591370 mode=bracket
new step= 0.38 predicted energy= -169.600631
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 Ru 44.0000 -0.12401453 0.00000000 0.00000000
2 O 8.0000 1.53348376 0.00000000 0.00000000
Atomic Mass
-----------
Ru 101.903700
O 15.994910
Effective nuclear repulsion energy (a.u.) 112.3804432864
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
12.8713601003 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 27 5s4p2d
Ru Def2-TZVP 14 40 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -169.5949961497 5.86D-01 2.78D-01 18.1
2 -169.5996036529 1.77D-01 6.83D-02 18.4
3 -169.6011934351 1.24D-02 3.64D-03 18.8
4 -169.6012882923 3.26D-03 9.06D-04 19.4
5 -169.6012905329 8.02D-04 2.44D-04 20.1
6 -169.6012907430 2.91D-04 8.54D-05 20.6
Total DFT energy = -169.601290743028
One electron energy = -342.711641462861
Coulomb energy = 150.540520394086
Exchange-Corr. energy = -18.295785414777
Nuclear repulsion energy = 40.865615740524
Numeric. integr. density = 23.000001273175
Total iterative time = 2.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.994442D+01
MO Center= 1.5D+00, 1.1D-13, 1.7D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552630 2 O s 42 0.469588 2 O s
Vector 2 Occ=1.000000D+00 E=-3.541926D+00
MO Center= -1.2D-01, 2.8D-09, 2.7D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.864970 1 Ru s 2 -0.657095 1 Ru s
4 0.435542 1 Ru s 1 0.156187 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.388024D+00
MO Center= -1.0D-01, -1.4D-10, -1.3D-10, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.846248 1 Ru px 10 0.173688 1 Ru px
46 0.046168 2 O s 47 -0.026963 2 O px
50 0.025017 2 O s
Vector 4 Occ=1.000000D+00 E=-2.355813D+00
MO Center= -1.2D-01, -3.8D-09, -3.4D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.645632 1 Ru py 9 0.568651 1 Ru pz
11 0.131221 1 Ru py 12 0.115575 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.355813D+00
MO Center= -1.2D-01, 4.0D-11, -3.2D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.645632 1 Ru pz 8 -0.568651 1 Ru py
12 0.131221 1 Ru pz 11 -0.115575 1 Ru py
Vector 6 Occ=1.000000D+00 E=-1.342938D+00
MO Center= 1.4D+00, -6.0D-11, -4.2D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.600719 2 O s 50 0.514646 2 O s
42 -0.204638 2 O s 7 -0.180729 1 Ru px
3 -0.140860 1 Ru s 41 -0.123880 2 O s
23 0.086592 1 Ru d 2 2 0.074251 1 Ru s
51 -0.067265 2 O px 28 0.057885 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.867446D-01
MO Center= 8.6D-01, 1.1D-10, -8.0D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.256043 1 Ru d 1 49 -0.253765 2 O pz
19 0.240777 1 Ru d -2 48 0.238635 2 O py
53 -0.204976 2 O pz 52 0.192754 2 O py
27 0.182950 1 Ru d 1 24 0.172042 1 Ru d -2
45 -0.170336 2 O pz 44 0.160180 2 O py
Vector 8 Occ=1.000000D+00 E=-7.867446D-01
MO Center= 8.6D-01, 2.9D-09, 2.7D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.256043 1 Ru d -2 48 0.253765 2 O py
22 -0.240777 1 Ru d 1 49 0.238635 2 O pz
52 0.204976 2 O py 53 0.192754 2 O pz
24 0.182950 1 Ru d -2 27 -0.172042 1 Ru d 1
44 0.170336 2 O py 45 0.160180 2 O pz
Vector 9 Occ=1.000000D+00 E=-7.564412D-01
MO Center= 1.0D+00, -2.8D-09, -2.5D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.359764 2 O px 23 -0.303536 1 Ru d 2
51 0.270825 2 O px 43 0.236949 2 O px
28 -0.217574 1 Ru d 2 21 0.175246 1 Ru d 0
46 0.150353 2 O s 3 0.149241 1 Ru s
50 0.149914 2 O s 26 0.125616 1 Ru d 0
Vector 10 Occ=1.000000D+00 E=-6.702512D-01
MO Center= -1.3D-01, 8.4D-10, 8.7D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.591571 1 Ru d -1 25 0.418065 1 Ru d -1
30 0.167770 1 Ru d -1
Vector 11 Occ=1.000000D+00 E=-6.477164D-01
MO Center= -1.3D-01, 1.9D-11, 6.8D-13, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.513049 1 Ru d 0 26 0.355043 1 Ru d 0
23 0.296209 1 Ru d 2 28 0.204984 1 Ru d 2
31 0.155116 1 Ru d 0 33 0.089556 1 Ru d 2
Vector 12 Occ=1.000000D+00 E=-5.917416D-01
MO Center= 4.4D-01, 5.2D-11, 3.4D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.359449 1 Ru d -2 22 0.330659 1 Ru d 1
24 0.249023 1 Ru d -2 52 -0.236836 2 O py
48 -0.230938 2 O py 27 0.229077 1 Ru d 1
53 0.217867 2 O pz 49 0.212441 2 O pz
44 -0.158266 2 O py 45 0.145590 2 O pz
Vector 13 Occ=1.000000D+00 E=-5.917416D-01
MO Center= 4.4D-01, -3.1D-09, -3.3D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.359449 1 Ru d 1 19 0.330659 1 Ru d -2
27 -0.249023 1 Ru d 1 53 -0.236836 2 O pz
49 -0.230938 2 O pz 24 0.229077 1 Ru d -2
52 -0.217867 2 O py 48 -0.212441 2 O py
45 -0.158266 2 O pz 44 -0.145590 2 O py
Vector 14 Occ=0.000000D+00 E=-3.604569D-01
MO Center= 8.1D-02, 1.6D-08, 1.6D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.653283 1 Ru s 3 -0.400181 1 Ru s
23 -0.265599 1 Ru d 2 4 -0.231717 1 Ru s
2 0.217723 1 Ru s 6 0.203229 1 Ru s
28 -0.197086 1 Ru d 2 51 -0.184070 2 O px
47 -0.169470 2 O px 21 0.153344 1 Ru d 0
Vector 15 Occ=0.000000D+00 E=-2.656609D-01
MO Center= -7.9D-01, 3.5D-09, 3.7D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.576071 1 Ru s 6 0.408748 1 Ru s
7 0.289459 1 Ru px 51 0.279916 2 O px
13 -0.228352 1 Ru px 50 -0.229133 2 O s
23 0.222876 1 Ru d 2 47 0.209630 2 O px
33 0.196813 1 Ru d 2 16 -0.193425 1 Ru px
Vector 16 Occ=0.000000D+00 E=-1.710786D-01
MO Center= -2.6D-01, 6.5D-10, -1.4D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.542810 1 Ru py 18 -0.545418 1 Ru pz
14 0.311959 1 Ru py 15 -0.313458 1 Ru pz
8 -0.150952 1 Ru py 9 0.151677 1 Ru pz
56 -0.097101 2 O py 57 0.097567 2 O pz
52 -0.082677 2 O py 53 0.083074 2 O pz
Vector 17 Occ=0.000000D+00 E=-1.710786D-01
MO Center= -2.6D-01, -4.3D-08, -4.3D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.545418 1 Ru py 18 0.542810 1 Ru pz
14 0.313458 1 Ru py 15 0.311959 1 Ru pz
8 -0.151677 1 Ru py 9 -0.150952 1 Ru pz
56 -0.097567 2 O py 57 -0.097101 2 O pz
52 -0.083074 2 O py 53 -0.082677 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.181425D-01
MO Center= 9.3D-01, -5.1D-09, -5.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.365740 1 Ru s 54 -1.299975 2 O s
16 1.249662 1 Ru px 13 0.462827 1 Ru px
50 -0.303123 2 O s 55 0.252145 2 O px
33 0.185121 1 Ru d 2 51 0.159772 2 O px
23 0.149063 1 Ru d 2 5 0.145474 1 Ru s
Vector 19 Occ=0.000000D+00 E=-6.970410D-02
MO Center= -1.5D+00, 7.7D-08, 7.8D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.010882 1 Ru s 13 1.195139 1 Ru px
54 -1.191038 2 O s 5 -1.054666 1 Ru s
16 -0.566534 1 Ru px 55 0.568370 2 O px
4 0.304383 1 Ru s 3 0.227001 1 Ru s
2 -0.138662 1 Ru s 10 -0.134145 1 Ru px
Vector 20 Occ=0.000000D+00 E=-7.642428D-03
MO Center= -1.6D-01, -5.3D-08, -4.3D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.174573 1 Ru py 17 -0.965088 1 Ru py
15 0.958312 1 Ru pz 18 -0.787398 1 Ru pz
8 -0.210839 1 Ru py 9 -0.172020 1 Ru pz
11 -0.135593 1 Ru py 12 -0.110628 1 Ru pz
52 -0.099679 2 O py 53 -0.081326 2 O pz
Vector 21 Occ=0.000000D+00 E=-7.642428D-03
MO Center= -1.6D-01, 4.8D-09, -5.6D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.174573 1 Ru pz 18 -0.965088 1 Ru pz
14 -0.958312 1 Ru py 17 0.787398 1 Ru py
9 -0.210839 1 Ru pz 8 0.172020 1 Ru py
12 -0.135593 1 Ru pz 11 0.110628 1 Ru py
53 -0.099679 2 O pz 52 0.081326 2 O py
Vector 22 Occ=0.000000D+00 E= 3.216737D-02
MO Center= 1.4D+00, 5.4D-11, 8.5D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.160030 2 O pz 56 1.143522 2 O py
18 0.433106 1 Ru pz 17 -0.426942 1 Ru py
53 0.353891 2 O pz 52 -0.348855 2 O py
15 0.216031 1 Ru pz 14 -0.212956 1 Ru py
45 0.072105 2 O pz 44 -0.071079 2 O py
Vector 23 Occ=0.000000D+00 E= 3.216737D-02
MO Center= 1.4D+00, 4.9D-09, 4.8D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.160030 2 O py 57 1.143522 2 O pz
17 -0.433106 1 Ru py 18 -0.426942 1 Ru pz
52 -0.353891 2 O py 53 -0.348855 2 O pz
14 -0.216031 1 Ru py 15 -0.212956 1 Ru pz
44 -0.072105 2 O py 45 -0.071079 2 O pz
Vector 24 Occ=0.000000D+00 E= 4.912298D-02
MO Center= 2.5D+00, 1.4D-08, 1.4D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.944296 2 O px 5 1.605399 1 Ru s
51 -0.523032 2 O px 16 -0.392329 1 Ru px
6 -0.378090 1 Ru s 13 0.286300 1 Ru px
54 -0.266423 2 O s 4 -0.143298 1 Ru s
28 -0.142295 1 Ru d 2 23 -0.119074 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 8.360058D-02
MO Center= 8.9D-01, 3.8D-10, 4.2D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.348560 2 O s 6 -1.800042 1 Ru s
16 -1.413079 1 Ru px 50 -1.359553 2 O s
5 -1.108927 1 Ru s 55 -1.093617 2 O px
46 -0.167335 2 O s 23 0.127164 1 Ru d 2
28 0.124001 1 Ru d 2 47 0.103408 2 O px
Vector 26 Occ=0.000000D+00 E= 1.689128D-01
MO Center= -1.2D-01, -3.3D-10, -3.4D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.027343 1 Ru d 0 33 0.593137 1 Ru d 2
26 -0.413071 1 Ru d 0 21 -0.249679 1 Ru d 0
28 -0.238487 1 Ru d 2 23 -0.144152 1 Ru d 2
Vector 27 Occ=0.000000D+00 E= 1.804097D-01
MO Center= -1.2D-01, 1.4D-10, 1.2D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.179091 1 Ru d -1 25 -0.455633 1 Ru d -1
20 -0.296546 1 Ru d -1
Vector 28 Occ=0.000000D+00 E= 1.976639D-01
MO Center= 2.0D-01, -2.6D-08, -2.6D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.788269 2 O s 5 3.710566 1 Ru s
13 2.398560 1 Ru px 55 2.078287 2 O px
33 -0.504697 1 Ru d 2 6 0.458136 1 Ru s
51 0.415487 2 O px 4 -0.397210 1 Ru s
28 0.336310 1 Ru d 2 50 0.297015 2 O s
Vector 29 Occ=0.000000D+00 E= 2.642115D-01
MO Center= 9.5D-02, -4.4D-08, -3.9D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.196125 1 Ru d -2 32 -1.075332 1 Ru d 1
56 -0.756738 2 O py 57 -0.680317 2 O pz
14 0.412914 1 Ru py 15 0.371216 1 Ru pz
24 -0.353410 1 Ru d -2 27 0.317720 1 Ru d 1
17 0.251393 1 Ru py 18 0.226005 1 Ru pz
Vector 30 Occ=0.000000D+00 E= 2.642115D-01
MO Center= 9.5D-02, 1.9D-09, -2.5D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.196125 1 Ru d 1 29 1.075332 1 Ru d -2
57 0.756738 2 O pz 56 -0.680317 2 O py
15 -0.412914 1 Ru pz 14 0.371216 1 Ru py
27 -0.353410 1 Ru d 1 24 -0.317720 1 Ru d -2
18 -0.251393 1 Ru pz 17 0.226005 1 Ru py
Vector 31 Occ=0.000000D+00 E= 3.463095D-01
MO Center= 2.9D-01, 4.6D-08, 4.7D-08, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.748887 2 O s 5 -6.681719 1 Ru s
13 -5.418969 1 Ru px 55 -2.663460 2 O px
33 -2.196333 1 Ru d 2 6 -2.091824 1 Ru s
50 1.860170 2 O s 51 -1.286558 2 O px
31 1.268053 1 Ru d 0 4 0.874101 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.513756D-01
MO Center= 1.4D+00, -2.0D-12, -5.0D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.306069 2 O pz 52 1.220218 2 O py
57 0.666491 2 O pz 56 -0.622681 2 O py
49 0.608283 2 O pz 48 -0.568299 2 O py
18 -0.250530 1 Ru pz 17 0.234062 1 Ru py
15 0.208286 1 Ru pz 14 -0.194595 1 Ru py
Vector 33 Occ=0.000000D+00 E= 8.513756D-01
MO Center= 1.4D+00, 7.3D-10, 7.1D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.306069 2 O py 53 1.220218 2 O pz
56 -0.666491 2 O py 57 -0.622681 2 O pz
48 -0.608283 2 O py 49 -0.568299 2 O pz
17 0.250530 1 Ru py 18 0.234062 1 Ru pz
14 -0.208286 1 Ru py 15 -0.194595 1 Ru pz
Vector 34 Occ=0.000000D+00 E= 8.947732D-01
MO Center= 2.0D+00, -1.8D-12, 1.6D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.315091 2 O s 5 3.054190 1 Ru s
51 2.834295 2 O px 13 2.479502 1 Ru px
50 -1.045967 2 O s 47 -0.821887 2 O px
33 0.815428 1 Ru d 2 6 0.721958 1 Ru s
31 -0.470787 1 Ru d 0 10 0.404523 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.080665D+00
MO Center= 6.0D-01, 8.2D-10, -1.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.177590 1 Ru py 12 -1.093067 1 Ru pz
14 -0.895348 1 Ru py 15 0.831084 1 Ru pz
8 -0.717055 1 Ru py 9 0.665587 1 Ru pz
63 -0.412391 2 O d -2 66 -0.382791 2 O d 1
56 0.302999 2 O py 57 -0.281251 2 O pz
Vector 36 Occ=0.000000D+00 E= 1.080665D+00
MO Center= 6.0D-01, 3.1D-08, 3.4D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.177590 1 Ru pz 11 1.093067 1 Ru py
15 -0.895348 1 Ru pz 14 -0.831084 1 Ru py
9 -0.717055 1 Ru pz 8 -0.665587 1 Ru py
66 0.412391 2 O d 1 63 -0.382791 2 O d -2
57 0.302999 2 O pz 56 0.281251 2 O py
Vector 37 Occ=0.000000D+00 E= 1.183332D+00
MO Center= -1.3D-01, -3.2D-10, -2.6D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.365096 1 Ru px 50 -1.966711 2 O s
5 1.670195 1 Ru s 10 -1.629950 1 Ru px
7 1.104453 1 Ru px 46 0.979128 2 O s
54 -0.741743 2 O s 55 0.743481 2 O px
28 0.565586 1 Ru d 2 16 -0.527498 1 Ru px
Vector 38 Occ=0.000000D+00 E= 1.229928D+00
MO Center= 1.3D+00, -4.3D-10, -3.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.937600 2 O d -1 35 0.316171 1 Ru f -2
30 -0.177266 1 Ru d -1 25 0.080361 1 Ru d -1
20 -0.039097 1 Ru d -1
Vector 39 Occ=0.000000D+00 E= 1.231342D+00
MO Center= 1.3D+00, -1.5D-10, -3.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.815443 2 O d 0 67 0.470796 2 O d 2
38 -0.241255 1 Ru f 1 40 -0.186876 1 Ru f 3
31 -0.154528 1 Ru d 0 33 -0.089217 1 Ru d 2
26 0.074908 1 Ru d 0 28 0.043248 1 Ru d 2
21 -0.039062 1 Ru d 0
Vector 40 Occ=0.000000D+00 E= 1.254100D+00
MO Center= 2.7D-01, -5.6D-09, 9.8D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.598857 1 Ru pz 9 -0.960532 1 Ru pz
15 -0.890760 1 Ru pz 66 -0.549914 2 O d 1
18 0.354642 1 Ru pz 39 -0.333120 1 Ru f 2
22 -0.253171 1 Ru d 1 37 0.233538 1 Ru f 0
27 0.209552 1 Ru d 1 32 -0.183203 1 Ru d 1
Vector 41 Occ=0.000000D+00 E= 1.254100D+00
MO Center= 2.7D-01, 1.1D-07, 5.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.598857 1 Ru py 8 -0.960532 1 Ru py
14 -0.890760 1 Ru py 63 0.549914 2 O d -2
34 -0.388622 1 Ru f -3 17 0.354642 1 Ru py
19 0.253171 1 Ru d -2 24 -0.209552 1 Ru d -2
29 0.183203 1 Ru d -2 56 -0.137490 2 O py
Vector 42 Occ=0.000000D+00 E= 1.281909D+00
MO Center= 1.3D+00, -2.0D-08, -2.0D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.779658 2 O s 54 -2.299008 2 O s
46 -1.396553 2 O s 3 0.832245 1 Ru s
4 -0.776243 1 Ru s 55 0.760207 2 O px
5 0.713055 1 Ru s 67 -0.527533 2 O d 2
6 0.510844 1 Ru s 10 -0.446093 1 Ru px
Vector 43 Occ=0.000000D+00 E= 1.349244D+00
MO Center= -3.2D-03, -1.0D-07, -1.1D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.653873 1 Ru s 4 -2.676803 1 Ru s
3 2.400630 1 Ru s 50 -2.315717 2 O s
10 1.339516 1 Ru px 51 1.232476 2 O px
54 -1.157348 2 O s 13 1.148564 1 Ru px
46 0.930567 2 O s 2 -0.665597 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.577708D+00
MO Center= -1.2D-01, -2.1D-09, -1.7D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.748680 1 Ru f -1 37 -0.497632 1 Ru f 0
39 -0.396315 1 Ru f 2 34 0.182576 1 Ru f -3
24 0.040256 1 Ru d -2 27 -0.033232 1 Ru d 1
19 -0.029678 1 Ru d -2 29 -0.027815 1 Ru d -2
11 -0.025292 1 Ru py
Vector 45 Occ=0.000000D+00 E= 1.577708D+00
MO Center= -1.2D-01, -3.3D-09, -3.6D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.618051 1 Ru f -1 37 0.602810 1 Ru f 0
39 0.480079 1 Ru f 2 34 0.150720 1 Ru f -3
27 0.040256 1 Ru d 1 24 0.033232 1 Ru d -2
22 -0.029678 1 Ru d 1 32 -0.027815 1 Ru d 1
12 0.025292 1 Ru pz
Vector 46 Occ=0.000000D+00 E= 1.593897D+00
MO Center= -1.5D-01, 1.5D-09, 1.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.269273 1 Ru d -1 20 -0.908896 1 Ru d -1
35 -0.629858 1 Ru f -2 30 -0.616098 1 Ru d -1
64 0.206234 2 O d -1
Vector 47 Occ=0.000000D+00 E= 1.608771D+00
MO Center= -1.4D-01, 2.5D-09, 2.5D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.019784 1 Ru d 0 21 -0.733157 1 Ru d 0
28 0.588772 1 Ru d 2 38 0.542529 1 Ru f 1
31 -0.491327 1 Ru d 0 23 -0.423288 1 Ru d 2
40 0.420241 1 Ru f 3 33 -0.283668 1 Ru d 2
65 0.189397 2 O d 0 67 0.109349 2 O d 2
Vector 48 Occ=0.000000D+00 E= 1.626747D+00
MO Center= 1.1D-01, -4.0D-09, -4.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.090897 1 Ru d -1 20 -0.784925 1 Ru d -1
35 0.711153 1 Ru f -2 30 -0.455497 1 Ru d -1
64 -0.304671 2 O d -1
Vector 49 Occ=0.000000D+00 E= 1.642264D+00
MO Center= 8.6D-02, -1.1D-09, -5.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.024796 1 Ru d 0 21 -0.739334 1 Ru d 0
28 0.591666 1 Ru d 2 38 -0.523422 1 Ru f 1
23 -0.426855 1 Ru d 2 31 -0.427667 1 Ru d 0
40 -0.405441 1 Ru f 3 33 -0.246914 1 Ru d 2
65 -0.245058 2 O d 0 67 -0.141485 2 O d 2
Vector 50 Occ=0.000000D+00 E= 1.659369D+00
MO Center= -1.8D-01, -2.0D-08, 1.1D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.485246 1 Ru d -2 19 -1.021134 1 Ru d -2
29 -0.918537 1 Ru d -2 34 -0.459707 1 Ru f -3
27 0.411738 1 Ru d 1 56 0.366739 2 O py
22 -0.283078 1 Ru d 1 32 -0.254636 1 Ru d 1
14 -0.231356 1 Ru py 11 0.117444 1 Ru py
Vector 51 Occ=0.000000D+00 E= 1.659369D+00
MO Center= -1.8D-01, -4.2D-09, -3.5D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.485246 1 Ru d 1 22 -1.021134 1 Ru d 1
32 -0.918537 1 Ru d 1 24 -0.411738 1 Ru d -2
57 -0.366739 2 O pz 39 0.348100 1 Ru f 2
37 -0.311851 1 Ru f 0 19 0.283078 1 Ru d -2
29 0.254636 1 Ru d -2 15 0.231356 1 Ru pz
Vector 52 Occ=0.000000D+00 E= 1.767980D+00
MO Center= -7.6D-03, 2.6D-08, 2.6D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.550052 1 Ru s 54 -3.746682 2 O s
13 3.021132 1 Ru px 4 -2.900230 1 Ru s
3 2.364337 1 Ru s 50 -1.501573 2 O s
55 1.395509 2 O px 33 1.316151 1 Ru d 2
51 0.803312 2 O px 31 -0.759880 1 Ru d 0
Vector 53 Occ=0.000000D+00 E= 1.868874D+00
MO Center= 2.4D-01, -5.3D-09, -5.4D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.212627 1 Ru s 28 -1.127307 1 Ru d 2
3 -1.022587 1 Ru s 23 0.861221 1 Ru d 2
26 0.650851 1 Ru d 0 5 -0.551165 1 Ru s
33 0.535866 1 Ru d 2 46 0.501038 2 O s
21 -0.497226 1 Ru d 0 51 0.473790 2 O px
Vector 54 Occ=0.000000D+00 E= 2.078494D+00
MO Center= 5.7D-01, 1.3D-10, 1.1D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.776307 1 Ru d -2 27 0.627392 1 Ru d 1
63 0.620409 2 O d -2 34 0.578398 1 Ru f -3
66 0.501399 2 O d 1 19 -0.433735 1 Ru d -2
52 -0.386710 2 O py 39 -0.378931 1 Ru f 2
22 -0.350534 1 Ru d 1 11 0.319141 1 Ru py
Vector 55 Occ=0.000000D+00 E= 2.078494D+00
MO Center= 5.7D-01, 1.4D-09, 1.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.776307 1 Ru d 1 24 -0.627392 1 Ru d -2
66 0.620409 2 O d 1 63 -0.501399 2 O d -2
34 -0.467447 1 Ru f -3 39 -0.468872 1 Ru f 2
22 -0.433735 1 Ru d 1 53 0.386710 2 O pz
37 0.368435 1 Ru f 0 19 0.350534 1 Ru d -2
Vector 56 Occ=0.000000D+00 E= 2.845788D+00
MO Center= 1.0D+00, 3.0D-09, 3.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.289859 2 O s 51 -2.694359 2 O px
10 -2.642900 1 Ru px 5 -2.224333 1 Ru s
4 -2.126105 1 Ru s 3 2.055112 1 Ru s
28 -1.255598 1 Ru d 2 67 1.190679 2 O d 2
13 -1.048071 1 Ru px 46 -1.001419 2 O s
Vector 57 Occ=0.000000D+00 E= 4.770244D+00
MO Center= 1.5D+00, 1.1D-12, -5.5D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.101242 2 O pz 48 1.085893 2 O py
45 0.908284 2 O pz 44 -0.895624 2 O py
53 0.672175 2 O pz 52 -0.662807 2 O py
57 -0.258748 2 O pz 56 0.255142 2 O py
18 0.079791 1 Ru pz 17 -0.078679 1 Ru py
Vector 58 Occ=0.000000D+00 E= 4.770244D+00
MO Center= 1.5D+00, -3.4D-11, -3.3D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.101242 2 O py 49 1.085893 2 O pz
44 -0.908284 2 O py 45 -0.895624 2 O pz
52 -0.672175 2 O py 53 -0.662807 2 O pz
56 0.258748 2 O py 57 0.255142 2 O pz
17 -0.079791 1 Ru py 18 -0.078679 1 Ru pz
Vector 59 Occ=0.000000D+00 E= 5.159169D+00
MO Center= 1.4D+00, 3.0D-10, 3.0D-10, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.671749 2 O px 43 -1.273643 2 O px
54 1.025232 2 O s 10 0.704337 1 Ru px
13 -0.652829 1 Ru px 51 -0.653290 2 O px
3 -0.592871 1 Ru s 4 0.581700 1 Ru s
28 0.557729 1 Ru d 2 5 -0.453414 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.406376D+00
MO Center= 1.5D+00, 4.1D-12, 4.7D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126496 2 O d -1 64 -0.528419 2 O d -1
30 0.046097 1 Ru d -1 35 0.033702 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.406470D+00
MO Center= 1.5D+00, 5.0D-12, 5.6D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975574 2 O d 0 62 0.563248 2 O d 2
65 -0.457639 2 O d 0 67 -0.264218 2 O d 2
31 0.039719 1 Ru d 0 38 -0.026700 1 Ru f 1
Vector 62 Occ=0.000000D+00 E= 6.573176D+00
MO Center= 1.5D+00, 2.8D-12, -9.1D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.123630 2 O d -2 63 -0.632327 2 O d -2
61 0.214236 2 O d 1 24 -0.150938 1 Ru d -2
52 0.139975 2 O py 66 -0.120562 2 O d 1
34 -0.111900 1 Ru f -3 11 -0.107998 1 Ru py
14 -0.077873 1 Ru py 29 -0.068436 1 Ru d -2
Vector 63 Occ=0.000000D+00 E= 6.573176D+00
MO Center= 1.5D+00, -4.7D-12, 6.1D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.123630 2 O d 1 66 -0.632327 2 O d 1
58 -0.214236 2 O d -2 27 -0.150938 1 Ru d 1
53 -0.139975 2 O pz 63 0.120562 2 O d -2
12 0.107998 1 Ru pz 39 0.091376 1 Ru f 2
15 0.077873 1 Ru pz 37 -0.070763 1 Ru f 0
Vector 64 Occ=0.000000D+00 E= 6.897383D+00
MO Center= 1.6D+00, 1.9D-11, 2.1D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.374606 1 Ru s 50 -1.163811 2 O s
51 1.058999 2 O px 62 1.029098 2 O d 2
10 0.925648 1 Ru px 54 -0.927499 2 O s
67 -0.892775 2 O d 2 13 0.688926 1 Ru px
4 0.644326 1 Ru s 60 -0.594150 2 O d 0
Vector 65 Occ=0.000000D+00 E= 2.791880D+01
MO Center= -1.0D-01, -3.8D-10, -3.8D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.263912 1 Ru s 3 -2.532229 1 Ru s
4 1.746264 1 Ru s 1 -1.704452 1 Ru s
5 -0.814303 1 Ru s 54 0.630691 2 O s
13 -0.378109 1 Ru px 10 0.305518 1 Ru px
55 -0.306861 2 O px 50 -0.162800 2 O s
Vector 66 Occ=0.000000D+00 E= 4.968376D+01
MO Center= 1.5D+00, -1.5D-13, -1.6D-13, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339718 2 O s 41 2.247014 2 O s
50 -0.510788 2 O s 46 0.325481 2 O s
5 0.262448 1 Ru s 13 0.199453 1 Ru px
51 0.186498 2 O px 10 0.095165 1 Ru px
33 0.084647 1 Ru d 2 31 -0.048871 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.608752D+01
MO Center= -1.2D-01, -2.8D-11, -2.7D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.950528 1 Ru s 2 -1.486693 1 Ru s
3 0.829169 1 Ru s 4 -0.547382 1 Ru s
5 0.258576 1 Ru s 54 -0.198094 2 O s
13 0.119108 1 Ru px 55 0.096371 2 O px
10 -0.089485 1 Ru px 50 0.045324 2 O s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.992603D+01
MO Center= 1.5D+00, 1.3D-13, 1.4D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552935 2 O s 42 0.469740 2 O s
Vector 2 Occ=1.000000D+00 E=-3.461738D+00
MO Center= -1.2D-01, 3.5D-09, 3.4D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.867723 1 Ru s 2 -0.657697 1 Ru s
4 0.434560 1 Ru s 1 0.156178 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.303121D+00
MO Center= -9.3D-02, -4.9D-11, -5.8D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.845810 1 Ru px 10 0.169461 1 Ru px
46 0.047270 2 O s 50 0.037168 2 O s
47 -0.028244 2 O px
Vector 4 Occ=1.000000D+00 E=-2.250916D+00
MO Center= -1.2D-01, -1.9D-11, 6.3D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.612239 1 Ru py 9 -0.608906 1 Ru pz
11 0.120325 1 Ru py 12 -0.119670 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.250916D+00
MO Center= -1.2D-01, -3.2D-09, -3.2D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.612239 1 Ru pz 8 0.608906 1 Ru py
12 0.120325 1 Ru pz 11 0.119670 1 Ru py
Vector 6 Occ=1.000000D+00 E=-1.270723D+00
MO Center= 1.3D+00, -1.1D-10, -9.5D-11, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.576882 2 O s 50 0.517626 2 O s
7 -0.198730 1 Ru px 42 -0.199430 2 O s
3 -0.146445 1 Ru s 41 -0.121238 2 O s
23 0.089278 1 Ru d 2 2 0.078985 1 Ru s
51 -0.070412 2 O px 28 0.062003 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.192667D-01
MO Center= 1.1D+00, -9.3D-10, -9.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.367968 2 O px 51 0.286742 2 O px
23 -0.276307 1 Ru d 2 43 0.243348 2 O px
28 -0.200784 1 Ru d 2 50 0.169664 2 O s
21 0.159526 1 Ru d 0 3 0.151762 1 Ru s
46 0.149525 2 O s 26 0.115923 1 Ru d 0
Vector 8 Occ=1.000000D+00 E=-6.706850D-01
MO Center= 8.5D-01, -5.9D-10, -4.9D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.257729 1 Ru d 1 49 -0.245680 2 O pz
53 -0.230294 2 O pz 19 0.211143 1 Ru d -2
48 0.201272 2 O py 27 0.190482 1 Ru d 1
52 0.188667 2 O py 45 -0.162043 2 O pz
24 0.156051 1 Ru d -2 44 0.132753 2 O py
Vector 9 Occ=1.000000D+00 E=-6.706850D-01
MO Center= 8.5D-01, 5.8D-10, 5.4D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.257729 1 Ru d -2 48 0.245680 2 O py
52 0.230294 2 O py 22 -0.211143 1 Ru d 1
49 0.201272 2 O pz 24 0.190482 1 Ru d -2
53 0.188667 2 O pz 44 0.162043 2 O py
27 -0.156051 1 Ru d 1 45 0.132753 2 O pz
Vector 10 Occ=1.000000D+00 E=-6.020196D-01
MO Center= -1.2D-01, 1.2D-09, 1.1D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.494115 1 Ru d 0 26 0.352041 1 Ru d 0
23 0.285277 1 Ru d 2 28 0.203251 1 Ru d 2
31 0.187705 1 Ru d 0 33 0.108372 1 Ru d 2
Vector 11 Occ=0.000000D+00 E=-3.627693D-01
MO Center= -1.9D-01, -5.6D-09, -5.8D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.547537 1 Ru s 3 -0.328232 1 Ru s
4 -0.303809 1 Ru s 13 -0.279094 1 Ru px
6 0.224297 1 Ru s 33 -0.205403 1 Ru d 2
23 -0.200691 1 Ru d 2 2 0.197259 1 Ru s
54 0.163995 2 O s 51 -0.152542 2 O px
Vector 12 Occ=0.000000D+00 E=-3.553010D-01
MO Center= -1.2D-01, 3.5D-09, 3.7D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.512168 1 Ru d -1 30 0.374341 1 Ru d -1
25 0.346339 1 Ru d -1
Vector 13 Occ=0.000000D+00 E=-3.162792D-01
MO Center= 2.0D-01, -4.3D-10, -2.9D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.302380 1 Ru d -2 22 0.295536 1 Ru d 1
52 -0.230067 2 O py 53 0.224860 2 O pz
24 0.201477 1 Ru d -2 14 -0.199198 1 Ru py
27 0.196916 1 Ru d 1 15 0.194689 1 Ru pz
29 0.193366 1 Ru d -2 32 0.188989 1 Ru d 1
Vector 14 Occ=0.000000D+00 E=-3.162792D-01
MO Center= 2.0D-01, -1.3D-08, -1.3D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.302380 1 Ru d 1 19 0.295536 1 Ru d -2
53 -0.230067 2 O pz 52 -0.224860 2 O py
27 -0.201477 1 Ru d 1 15 -0.199198 1 Ru pz
24 0.196916 1 Ru d -2 14 -0.194689 1 Ru py
32 -0.193366 1 Ru d 1 29 0.188989 1 Ru d -2
Vector 15 Occ=0.000000D+00 E=-2.676027D-01
MO Center= -7.2D-01, 1.8D-09, 1.7D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.438574 1 Ru px 6 -0.273271 1 Ru s
7 -0.264561 1 Ru px 51 -0.257993 2 O px
23 -0.247887 1 Ru d 2 5 -0.243554 1 Ru s
16 0.228264 1 Ru px 33 -0.226860 1 Ru d 2
47 -0.211547 2 O px 28 -0.178688 1 Ru d 2
Vector 16 Occ=0.000000D+00 E=-1.812407D-01
MO Center= -1.2D-01, 5.8D-10, -1.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.474722 1 Ru py 17 0.435796 1 Ru py
15 -0.431290 1 Ru pz 18 -0.395925 1 Ru pz
52 -0.170213 2 O py 53 0.154640 2 O pz
56 -0.151522 2 O py 19 0.150337 1 Ru d -2
57 0.137659 2 O pz 22 0.136583 1 Ru d 1
Vector 17 Occ=0.000000D+00 E=-1.812407D-01
MO Center= -1.2D-01, 2.2D-08, 2.4D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.474722 1 Ru pz 18 0.435796 1 Ru pz
14 0.431290 1 Ru py 17 0.395925 1 Ru py
53 -0.170213 2 O pz 52 -0.154640 2 O py
57 -0.151522 2 O pz 22 -0.150337 1 Ru d 1
56 -0.137659 2 O py 19 0.136583 1 Ru d -2
Vector 18 Occ=0.000000D+00 E=-1.098713D-01
MO Center= 1.1D+00, -3.6D-09, -3.7D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.435332 1 Ru s 54 -1.349982 2 O s
16 1.168552 1 Ru px 13 0.551592 1 Ru px
50 -0.357882 2 O s 55 0.350933 2 O px
5 0.200538 1 Ru s 33 0.196778 1 Ru d 2
51 0.175782 2 O px 23 0.173656 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-4.746958D-02
MO Center= -1.6D+00, 1.6D-07, 1.6D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.961422 1 Ru s 5 -1.163607 1 Ru s
13 1.117392 1 Ru px 54 -1.098081 2 O s
16 -0.598377 1 Ru px 55 0.521804 2 O px
4 0.356855 1 Ru s 3 0.188059 1 Ru s
10 -0.136699 1 Ru px 2 -0.128405 1 Ru s
Vector 20 Occ=0.000000D+00 E=-9.785174D-03
MO Center= 1.7D-01, -1.3D-07, -1.3D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.057571 1 Ru pz 14 1.026398 1 Ru py
18 -0.858882 1 Ru pz 17 -0.833565 1 Ru py
57 -0.193025 2 O pz 56 -0.187336 2 O py
12 -0.154822 1 Ru pz 11 -0.150258 1 Ru py
9 -0.141378 1 Ru pz 8 -0.137210 1 Ru py
Vector 21 Occ=0.000000D+00 E=-9.785173D-03
MO Center= 1.7D-01, -1.3D-09, 1.3D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.057571 1 Ru py 15 -1.026398 1 Ru pz
17 -0.858882 1 Ru py 18 0.833565 1 Ru pz
56 -0.193025 2 O py 57 0.187336 2 O pz
11 -0.154822 1 Ru py 12 0.150258 1 Ru pz
8 -0.141378 1 Ru py 9 0.137210 1 Ru pz
Vector 22 Occ=0.000000D+00 E= 4.017164D-02
MO Center= 1.0D+00, -3.8D-10, 9.0D-10, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.215986 2 O py 57 -0.961211 2 O pz
17 -0.662119 1 Ru py 18 0.523391 1 Ru pz
52 -0.455424 2 O py 53 0.360003 2 O pz
29 0.098110 1 Ru d -2 44 -0.092172 2 O py
48 -0.089562 2 O py 32 0.077554 1 Ru d 1
Vector 23 Occ=0.000000D+00 E= 4.017164D-02
MO Center= 1.0D+00, -5.4D-09, -6.9D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.215986 2 O pz 56 0.961211 2 O py
18 -0.662119 1 Ru pz 17 -0.523391 1 Ru py
53 -0.455424 2 O pz 52 -0.360003 2 O py
32 -0.098110 1 Ru d 1 45 -0.092172 2 O pz
49 -0.089562 2 O pz 29 0.077554 1 Ru d -2
Vector 24 Occ=0.000000D+00 E= 5.019181D-02
MO Center= 2.3D+00, -3.3D-08, -3.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.826599 2 O px 5 1.473439 1 Ru s
51 -0.543855 2 O px 6 -0.470000 1 Ru s
16 -0.452457 1 Ru px 13 0.239952 1 Ru px
50 -0.180984 2 O s 28 -0.176699 1 Ru d 2
4 -0.143224 1 Ru s 23 -0.138673 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 8.771923D-02
MO Center= 8.8D-01, -4.8D-09, -4.8D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.212933 2 O s 6 -1.710449 1 Ru s
50 -1.458627 2 O s 16 -1.404440 1 Ru px
55 -1.135661 2 O px 5 -1.052251 1 Ru s
46 -0.154461 2 O s 23 0.126595 1 Ru d 2
28 0.124124 1 Ru d 2 47 0.109204 2 O px
Vector 26 Occ=0.000000D+00 E= 1.182987D-01
MO Center= -1.2D-01, 2.7D-10, 1.9D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.151872 1 Ru d -1 25 -0.573772 1 Ru d -1
20 -0.365624 1 Ru d -1
Vector 27 Occ=0.000000D+00 E= 1.551923D-01
MO Center= -1.2D-01, 2.4D-10, 2.4D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.030982 1 Ru d 0 33 0.595238 1 Ru d 2
26 -0.447399 1 Ru d 0 28 -0.258306 1 Ru d 2
21 -0.253336 1 Ru d 0 23 -0.146264 1 Ru d 2
Vector 28 Occ=0.000000D+00 E= 1.726544D-01
MO Center= 6.1D-02, -2.2D-09, -2.4D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.625311 1 Ru s 54 -2.335460 2 O s
55 1.683370 2 O px 13 1.507225 1 Ru px
33 -0.853993 1 Ru d 2 50 0.529369 2 O s
31 0.493053 1 Ru d 0 16 -0.465620 1 Ru px
28 0.402169 1 Ru d 2 4 -0.276249 1 Ru s
Vector 29 Occ=0.000000D+00 E= 2.375230D-01
MO Center= 2.3D-01, -8.4D-09, -3.6D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.467656 1 Ru d -2 56 -1.007491 2 O py
32 -0.665541 1 Ru d 1 14 0.555557 1 Ru py
24 -0.495755 1 Ru d -2 57 -0.456869 2 O pz
17 0.342101 1 Ru py 15 0.251929 1 Ru pz
19 -0.241806 1 Ru d -2 27 0.224811 1 Ru d 1
Vector 30 Occ=0.000000D+00 E= 2.375230D-01
MO Center= 2.3D-01, 1.3D-09, -3.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.467656 1 Ru d 1 57 1.007491 2 O pz
29 0.665541 1 Ru d -2 15 -0.555557 1 Ru pz
27 -0.495755 1 Ru d 1 56 -0.456869 2 O py
18 -0.342101 1 Ru pz 14 0.251929 1 Ru py
22 -0.241806 1 Ru d 1 24 -0.224811 1 Ru d -2
Vector 31 Occ=0.000000D+00 E= 3.184926D-01
MO Center= 5.5D-01, 2.8D-08, 2.9D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.471483 2 O s 5 -7.348977 1 Ru s
13 -5.829983 1 Ru px 55 -3.016655 2 O px
6 -2.232918 1 Ru s 33 -2.111977 1 Ru d 2
50 1.801597 2 O s 51 -1.379219 2 O px
31 1.219351 1 Ru d 0 4 0.963462 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.896573D-01
MO Center= 1.5D+00, -1.6D-09, 7.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.571177 2 O py 53 -0.815004 2 O pz
56 -0.805657 2 O py 48 -0.775247 2 O py
57 0.417912 2 O pz 49 0.402137 2 O pz
17 0.297577 1 Ru py 44 -0.235604 2 O py
14 -0.227834 1 Ru py 18 -0.154360 1 Ru pz
Vector 33 Occ=0.000000D+00 E= 8.896573D-01
MO Center= 1.5D+00, -2.4D-09, -4.5D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.571177 2 O pz 52 0.815004 2 O py
57 -0.805657 2 O pz 49 -0.775247 2 O pz
56 -0.417912 2 O py 48 -0.402137 2 O py
18 0.297577 1 Ru pz 45 -0.235604 2 O pz
15 -0.227834 1 Ru pz 17 0.154360 1 Ru py
Vector 34 Occ=0.000000D+00 E= 8.935015D-01
MO Center= 2.0D+00, 4.9D-09, 4.7D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.200646 2 O s 5 3.042262 1 Ru s
51 2.852083 2 O px 13 2.487356 1 Ru px
50 -1.178984 2 O s 47 -0.835901 2 O px
33 0.819801 1 Ru d 2 6 0.689264 1 Ru s
31 -0.473312 1 Ru d 0 10 0.393575 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.102535D+00
MO Center= 5.3D-01, 7.4D-09, 5.8D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.355624 1 Ru py 12 1.018643 1 Ru pz
14 -0.990555 1 Ru py 8 -0.833916 1 Ru py
15 -0.744322 1 Ru pz 9 -0.626621 1 Ru pz
63 -0.430517 2 O d -2 66 0.323499 2 O d 1
56 0.311026 2 O py 57 0.233711 2 O pz
Vector 36 Occ=0.000000D+00 E= 1.102535D+00
MO Center= 5.3D-01, -2.1D-09, -3.6D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.355624 1 Ru pz 11 -1.018643 1 Ru py
15 -0.990555 1 Ru pz 9 -0.833916 1 Ru pz
14 0.744322 1 Ru py 8 0.626621 1 Ru py
66 0.430517 2 O d 1 63 0.323499 2 O d -2
57 0.311026 2 O pz 56 -0.233711 2 O py
Vector 37 Occ=0.000000D+00 E= 1.195478D+00
MO Center= -6.7D-02, -1.6D-10, -1.1D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.202972 1 Ru px 50 -1.959623 2 O s
10 -1.595681 1 Ru px 5 1.549683 1 Ru s
7 1.093074 1 Ru px 46 1.009559 2 O s
55 0.697416 2 O px 28 0.578665 1 Ru d 2
54 -0.549084 2 O s 16 -0.537882 1 Ru px
Vector 38 Occ=0.000000D+00 E= 1.256092D+00
MO Center= 1.3D+00, -1.2D-09, -1.3D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.821358 2 O d 0 67 0.474211 2 O d 2
38 -0.229819 1 Ru f 1 40 -0.178017 1 Ru f 3
31 -0.162944 1 Ru d 0 26 0.098171 1 Ru d 0
33 -0.094076 1 Ru d 2 21 -0.059647 1 Ru d 0
28 0.056679 1 Ru d 2 23 -0.034437 1 Ru d 2
Vector 39 Occ=0.000000D+00 E= 1.259122D+00
MO Center= 1.4D+00, 3.1D-10, 4.4D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.956139 2 O d -1 35 0.268509 1 Ru f -2
30 -0.180112 1 Ru d -1 25 0.109936 1 Ru d -1
20 -0.070369 1 Ru d -1
Vector 40 Occ=0.000000D+00 E= 1.275404D+00
MO Center= 3.5D-01, 1.9D-08, 2.1D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.112625 1 Ru pz 11 0.988503 1 Ru py
9 -0.671805 1 Ru pz 8 -0.596860 1 Ru py
15 -0.585114 1 Ru pz 14 -0.519840 1 Ru py
66 -0.442531 2 O d 1 63 0.393163 2 O d -2
34 -0.264313 1 Ru f -3 18 0.250173 1 Ru pz
Vector 41 Occ=0.000000D+00 E= 1.275404D+00
MO Center= 3.5D-01, -7.7D-11, -2.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.112625 1 Ru py 12 -0.988503 1 Ru pz
8 -0.671805 1 Ru py 9 0.596860 1 Ru pz
14 -0.585114 1 Ru py 15 0.519840 1 Ru pz
63 0.442531 2 O d -2 66 0.393163 2 O d 1
34 -0.297502 1 Ru f -3 17 0.250173 1 Ru py
Vector 42 Occ=0.000000D+00 E= 1.297039D+00
MO Center= 1.3D+00, -2.5D-09, -2.5D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.693641 2 O s 54 -2.331278 2 O s
46 -1.381305 2 O s 3 0.828125 1 Ru s
5 0.787542 1 Ru s 4 -0.768733 1 Ru s
55 0.750995 2 O px 67 -0.537739 2 O d 2
6 0.509338 1 Ru s 33 -0.416841 1 Ru d 2
Vector 43 Occ=0.000000D+00 E= 1.387362D+00
MO Center= -1.7D-02, -2.8D-08, -2.9D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.720347 1 Ru s 4 -2.728261 1 Ru s
3 2.453448 1 Ru s 50 -2.384861 2 O s
10 1.387245 1 Ru px 51 1.247245 2 O px
13 1.213906 1 Ru px 54 -1.218823 2 O s
46 0.943124 2 O s 2 -0.680642 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.614906D+00
MO Center= -1.4D-01, 1.0D-08, 1.0D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.644681 1 Ru d -1 20 -1.211619 1 Ru d -1
30 -0.732770 1 Ru d -1 35 -0.106091 1 Ru f -2
64 -0.034432 2 O d -1
Vector 45 Occ=0.000000D+00 E= 1.643423D+00
MO Center= -1.5D-01, -2.6D-08, -2.6D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.416500 1 Ru d 0 21 -1.035029 1 Ru d 0
28 0.817816 1 Ru d 2 31 -0.631914 1 Ru d 0
23 -0.597574 1 Ru d 2 33 -0.364836 1 Ru d 2
38 0.134930 1 Ru f 1 40 0.104516 1 Ru f 3
Vector 46 Occ=0.000000D+00 E= 1.655711D+00
MO Center= -1.3D-01, -9.9D-09, -5.8D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.626265 1 Ru f -1 37 -0.611349 1 Ru f 0
39 -0.407770 1 Ru f 2 34 0.209976 1 Ru f -3
27 0.191102 1 Ru d 1 24 -0.171771 1 Ru d -2
22 -0.136478 1 Ru d 1 19 0.122673 1 Ru d -2
32 -0.113981 1 Ru d 1 29 0.102451 1 Ru d -2
Vector 47 Occ=0.000000D+00 E= 1.655711D+00
MO Center= -1.3D-01, 2.9D-08, 2.5D-08, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.696744 1 Ru f -1 37 0.549508 1 Ru f 0
39 0.366522 1 Ru f 2 34 0.233607 1 Ru f -3
24 -0.191102 1 Ru d -2 27 -0.171771 1 Ru d 1
19 0.136478 1 Ru d -2 22 0.122673 1 Ru d 1
29 0.113981 1 Ru d -2 32 0.102451 1 Ru d 1
Vector 48 Occ=0.000000D+00 E= 1.686264D+00
MO Center= 8.5D-02, -4.5D-09, -3.1D-09, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.745323 1 Ru f 1 40 0.577325 1 Ru f 3
65 0.300980 2 O d 0 26 -0.228584 1 Ru d 0
67 0.173771 2 O d 2 21 0.167469 1 Ru d 0
28 -0.131973 1 Ru d 2 23 0.096688 1 Ru d 2
31 0.060855 1 Ru d 0 33 0.035135 1 Ru d 2
Vector 49 Occ=0.000000D+00 E= 1.696102D+00
MO Center= -1.7D-01, -5.9D-10, -1.9D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 -1.089512 1 Ru d 1 24 1.067365 1 Ru d -2
22 0.759640 1 Ru d 1 19 -0.744198 1 Ru d -2
32 0.640432 1 Ru d 1 29 -0.627414 1 Ru d -2
39 -0.337471 1 Ru f 2 34 -0.291304 1 Ru f -3
57 0.261000 2 O pz 56 0.255695 2 O py
Vector 50 Occ=0.000000D+00 E= 1.696102D+00
MO Center= -1.7D-01, 6.9D-09, 6.4D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.089512 1 Ru d -2 27 1.067365 1 Ru d 1
19 -0.759640 1 Ru d -2 22 -0.744198 1 Ru d 1
29 -0.640432 1 Ru d -2 32 -0.627414 1 Ru d 1
39 0.330611 1 Ru f 2 34 -0.297349 1 Ru f -3
56 0.261000 2 O py 57 -0.255695 2 O pz
Vector 51 Occ=0.000000D+00 E= 1.709493D+00
MO Center= 4.9D-02, -5.4D-09, -5.1D-09, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.958696 1 Ru f -2 64 -0.324285 2 O d -1
25 0.154003 1 Ru d -1 20 -0.112485 1 Ru d -1
30 -0.026096 1 Ru d -1
Vector 52 Occ=0.000000D+00 E= 1.795011D+00
MO Center= 5.4D-03, 3.6D-09, 3.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.210633 1 Ru s 54 -3.607220 2 O s
13 2.867489 1 Ru px 4 -2.605529 1 Ru s
3 2.135103 1 Ru s 50 -1.416200 2 O s
33 1.329217 1 Ru d 2 55 1.298579 2 O px
28 -0.873423 1 Ru d 2 51 0.800269 2 O px
Vector 53 Occ=0.000000D+00 E= 1.888950D+00
MO Center= 2.4D-01, -1.7D-09, -1.7D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.608801 1 Ru s 3 -1.344864 1 Ru s
5 -1.192606 1 Ru s 28 -0.977060 1 Ru d 2
23 0.764657 1 Ru d 2 26 0.564106 1 Ru d 0
54 0.486288 2 O s 13 -0.474215 1 Ru px
55 -0.475594 2 O px 46 0.461971 2 O s
Vector 54 Occ=0.000000D+00 E= 2.113156D+00
MO Center= 5.6D-01, -1.8D-10, -1.5D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.839004 1 Ru d -2 63 0.698648 2 O d -2
34 0.674221 1 Ru f -3 19 -0.469238 1 Ru d -2
27 0.441539 1 Ru d 1 52 -0.435412 2 O py
11 0.370754 1 Ru py 66 0.367674 2 O d 1
39 -0.291715 1 Ru f 2 22 -0.246943 1 Ru d 1
Vector 55 Occ=0.000000D+00 E= 2.113156D+00
MO Center= 5.6D-01, -4.2D-10, -4.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.839004 1 Ru d 1 66 0.698648 2 O d 1
39 -0.554312 1 Ru f 2 22 -0.469238 1 Ru d 1
24 -0.441539 1 Ru d -2 53 0.435412 2 O pz
37 0.423462 1 Ru f 0 12 -0.370754 1 Ru pz
63 -0.367674 2 O d -2 34 -0.354819 1 Ru f -3
Vector 56 Occ=0.000000D+00 E= 2.855924D+00
MO Center= 1.0D+00, 1.4D-09, 1.4D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.291045 2 O s 51 -2.687884 2 O px
10 -2.637533 1 Ru px 5 -2.211286 1 Ru s
4 -2.149623 1 Ru s 3 2.080717 1 Ru s
28 -1.245064 1 Ru d 2 67 1.190985 2 O d 2
13 -1.045543 1 Ru px 46 -1.009012 2 O s
Vector 57 Occ=0.000000D+00 E= 4.816260D+00
MO Center= 1.5D+00, 1.2D-12, 5.6D-13, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.126884 2 O pz 48 1.042164 2 O py
45 0.940183 2 O pz 44 -0.869500 2 O py
53 0.683509 2 O pz 52 -0.632122 2 O py
57 -0.264354 2 O pz 56 0.244480 2 O py
18 0.081509 1 Ru pz 17 -0.075381 1 Ru py
Vector 58 Occ=0.000000D+00 E= 4.816260D+00
MO Center= 1.5D+00, -4.1D-11, -3.8D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.126884 2 O py 49 1.042164 2 O pz
44 -0.940183 2 O py 45 -0.869500 2 O pz
52 -0.683509 2 O py 53 -0.632122 2 O pz
56 0.264354 2 O py 57 0.244480 2 O pz
17 -0.081509 1 Ru py 18 -0.075381 1 Ru pz
Vector 59 Occ=0.000000D+00 E= 5.163202D+00
MO Center= 1.4D+00, 3.2D-10, 3.3D-10, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.668498 2 O px 43 -1.274901 2 O px
54 1.021329 2 O s 10 0.695280 1 Ru px
51 -0.652789 2 O px 13 -0.645427 1 Ru px
3 -0.589857 1 Ru s 4 0.576817 1 Ru s
28 0.550285 1 Ru d 2 5 -0.450120 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.498270D+00
MO Center= 1.5D+00, 1.3D-11, 1.2D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126508 2 O d -1 64 -0.522891 2 O d -1
30 0.044635 1 Ru d -1 35 0.033371 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.498293D+00
MO Center= 1.5D+00, 1.1D-11, 9.9D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975585 2 O d 0 62 0.563254 2 O d 2
65 -0.452894 2 O d 0 67 -0.261478 2 O d 2
31 0.039075 1 Ru d 0 38 -0.026433 1 Ru f 1
Vector 62 Occ=0.000000D+00 E= 6.609462D+00
MO Center= 1.5D+00, -1.5D-11, -1.3D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.913610 2 O d -2 61 -0.688433 2 O d 1
63 -0.511119 2 O d -2 66 0.385144 2 O d 1
24 -0.122707 1 Ru d -2 52 0.109518 2 O py
27 0.092464 1 Ru d 1 34 -0.090579 1 Ru f -3
11 -0.087744 1 Ru py 53 0.082525 2 O pz
Vector 63 Occ=0.000000D+00 E= 6.609462D+00
MO Center= 1.5D+00, -1.2D-11, -1.1D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.913610 2 O d 1 58 0.688433 2 O d -2
66 -0.511119 2 O d 1 63 -0.385144 2 O d -2
27 -0.122707 1 Ru d 1 53 -0.109518 2 O pz
24 -0.092464 1 Ru d -2 12 0.087744 1 Ru pz
52 0.082525 2 O py 39 0.073963 1 Ru f 2
Vector 64 Occ=0.000000D+00 E= 6.931598D+00
MO Center= 1.6D+00, -4.6D-11, -4.4D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.358608 1 Ru s 50 -1.140875 2 O s
51 1.043765 2 O px 62 1.029086 2 O d 2
10 0.917308 1 Ru px 54 -0.921437 2 O s
67 -0.886847 2 O d 2 13 0.678769 1 Ru px
4 0.640644 1 Ru s 60 -0.594143 2 O d 0
Vector 65 Occ=0.000000D+00 E= 2.788882D+01
MO Center= -1.0D-01, -3.0D-10, -3.0D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.263995 1 Ru s 3 -2.533901 1 Ru s
4 1.747559 1 Ru s 1 -1.703831 1 Ru s
5 -0.814532 1 Ru s 54 0.631053 2 O s
13 -0.378289 1 Ru px 55 -0.307042 2 O px
10 0.305410 1 Ru px 50 -0.162894 2 O s
Vector 66 Occ=0.000000D+00 E= 4.966856D+01
MO Center= 1.5D+00, 2.3D-13, 2.3D-13, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339788 2 O s 41 2.246956 2 O s
50 -0.510798 2 O s 46 0.325658 2 O s
5 0.262292 1 Ru s 13 0.199297 1 Ru px
51 0.186426 2 O px 10 0.095230 1 Ru px
33 0.084571 1 Ru d 2 31 -0.048827 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.607931D+01
MO Center= -1.2D-01, -2.3D-11, -2.3D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.951200 1 Ru s 2 -1.487977 1 Ru s
3 0.830181 1 Ru s 4 -0.548104 1 Ru s
5 0.258896 1 Ru s 54 -0.198359 2 O s
13 0.119262 1 Ru px 55 0.096500 2 O px
10 -0.089577 1 Ru px 50 0.045386 2 O s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.234353 0.000000 0.000000 -0.008259 0.000000 0.000000
2 O 2.897864 0.000000 0.000000 0.008259 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.47 |
----------------------------------------
| WALL | 0.00 | 0.47 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -169.60129074 -4.2D-03 0.00826 0.00826 0.03322 0.05754 21.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.65750 0.00826
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 27 5s4p2d
Ru Def2-TZVP 14 40 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -169.6013007065 5.03D-02 2.26D-02 21.6
2 -169.6013478797 1.27D-03 3.05D-04 22.0
3 -169.6013488835 3.18D-04 9.13D-05 22.5
Total DFT energy = -169.601348883535
One electron energy = -343.155125021679
Coulomb energy = 150.759767648266
Exchange-Corr. energy = -18.302221744520
Nuclear repulsion energy = 41.096230234399
Numeric. integr. density = 23.000001991041
Total iterative time = 1.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.994411D+01
MO Center= 1.5D+00, 1.1D-13, 1.7D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552629 2 O s 42 0.469585 2 O s
Vector 2 Occ=1.000000D+00 E=-3.542043D+00
MO Center= -1.2D-01, 2.9D-09, 2.8D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.864843 1 Ru s 2 -0.657027 1 Ru s
4 0.435517 1 Ru s 1 0.156174 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.389160D+00
MO Center= -9.6D-02, -1.4D-10, -1.4D-10, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.845524 1 Ru px 10 0.173670 1 Ru px
46 0.047629 2 O s 47 -0.027708 2 O px
50 0.025558 2 O s
Vector 4 Occ=1.000000D+00 E=-2.355800D+00
MO Center= -1.2D-01, -3.9D-09, -3.6D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.634061 1 Ru py 9 0.581436 1 Ru pz
11 0.128914 1 Ru py 12 0.118215 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.355800D+00
MO Center= -1.2D-01, -1.4D-11, -2.5D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.634061 1 Ru pz 8 0.581436 1 Ru py
12 -0.128914 1 Ru pz 11 0.118215 1 Ru py
Vector 6 Occ=1.000000D+00 E=-1.343950D+00
MO Center= 1.4D+00, -6.2D-11, -5.9D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.600009 2 O s 50 0.515194 2 O s
42 -0.204492 2 O s 7 -0.184318 1 Ru px
3 -0.143180 1 Ru s 41 -0.123787 2 O s
23 0.088344 1 Ru d 2 2 0.075600 1 Ru s
51 -0.067729 2 O px 28 0.058635 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.892058D-01
MO Center= 8.6D-01, 3.3D-11, -1.4D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.252902 1 Ru d 1 49 -0.250520 2 O pz
19 0.244127 1 Ru d -2 48 0.241827 2 O py
53 -0.202082 2 O pz 52 0.195070 2 O py
27 0.180668 1 Ru d 1 24 0.174399 1 Ru d -2
45 -0.168050 2 O pz 44 0.162219 2 O py
Vector 8 Occ=1.000000D+00 E=-7.892058D-01
MO Center= 8.6D-01, 2.9D-09, 2.8D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.252902 1 Ru d -2 48 0.250520 2 O py
22 -0.244127 1 Ru d 1 49 0.241827 2 O pz
52 0.202082 2 O py 53 0.195070 2 O pz
24 0.180668 1 Ru d -2 27 -0.174399 1 Ru d 1
44 0.168050 2 O py 45 0.162219 2 O pz
Vector 9 Occ=1.000000D+00 E=-7.583216D-01
MO Center= 1.0D+00, -2.7D-09, -2.6D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.359999 2 O px 23 -0.304140 1 Ru d 2
51 0.269324 2 O px 43 0.237160 2 O px
28 -0.217545 1 Ru d 2 21 0.175596 1 Ru d 0
50 0.152114 2 O s 46 0.150647 2 O s
3 0.148830 1 Ru s 26 0.125600 1 Ru d 0
Vector 10 Occ=1.000000D+00 E=-6.702102D-01
MO Center= -1.2D-01, 8.7D-10, 9.4D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.591461 1 Ru d -1 25 0.418111 1 Ru d -1
30 0.167838 1 Ru d -1
Vector 11 Occ=1.000000D+00 E=-6.476718D-01
MO Center= -1.2D-01, 8.5D-11, -2.9D-11, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.512954 1 Ru d 0 26 0.355092 1 Ru d 0
23 0.296154 1 Ru d 2 28 0.205012 1 Ru d 2
31 0.155156 1 Ru d 0 33 0.089580 1 Ru d 2
Vector 12 Occ=1.000000D+00 E=-5.900841D-01
MO Center= 4.4D-01, 2.7D-10, 1.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.358793 1 Ru d 1 19 0.331421 1 Ru d -2
27 0.248805 1 Ru d 1 53 0.237497 2 O pz
24 0.229824 1 Ru d -2 49 0.230611 2 O pz
52 -0.219378 2 O py 48 -0.213018 2 O py
45 0.157934 2 O pz 44 -0.145886 2 O py
Vector 13 Occ=1.000000D+00 E=-5.900841D-01
MO Center= 4.4D-01, -3.5D-09, -3.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.358793 1 Ru d -2 22 -0.331421 1 Ru d 1
24 0.248805 1 Ru d -2 52 -0.237497 2 O py
27 -0.229824 1 Ru d 1 48 -0.230611 2 O py
53 -0.219378 2 O pz 49 -0.213018 2 O pz
44 -0.157934 2 O py 45 -0.145886 2 O pz
Vector 14 Occ=0.000000D+00 E=-3.596591D-01
MO Center= 7.6D-02, 1.6D-08, 1.6D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.660875 1 Ru s 3 -0.403122 1 Ru s
23 -0.261359 1 Ru d 2 4 -0.234946 1 Ru s
2 0.219501 1 Ru s 6 0.206490 1 Ru s
28 -0.194274 1 Ru d 2 51 -0.182337 2 O px
47 -0.167808 2 O px 21 0.150896 1 Ru d 0
Vector 15 Occ=0.000000D+00 E=-2.639040D-01
MO Center= -7.9D-01, 3.3D-09, 3.5D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.571800 1 Ru s 6 0.409157 1 Ru s
7 0.292101 1 Ru px 51 0.282128 2 O px
50 -0.231761 2 O s 13 -0.226625 1 Ru px
23 0.223854 1 Ru d 2 47 0.210884 2 O px
33 0.199391 1 Ru d 2 16 -0.197690 1 Ru px
Vector 16 Occ=0.000000D+00 E=-1.707321D-01
MO Center= -2.5D-01, 7.2D-10, -1.1D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.544769 1 Ru py 18 -0.546869 1 Ru pz
14 0.311341 1 Ru py 15 -0.312541 1 Ru pz
8 -0.150425 1 Ru py 9 0.151004 1 Ru pz
56 -0.098268 2 O py 57 0.098647 2 O pz
52 -0.083683 2 O py 53 0.084005 2 O pz
Vector 17 Occ=0.000000D+00 E=-1.707321D-01
MO Center= -2.5D-01, -4.3D-08, -4.2D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.546869 1 Ru py 18 0.544769 1 Ru pz
14 0.312541 1 Ru py 15 0.311341 1 Ru pz
8 -0.151004 1 Ru py 9 -0.150425 1 Ru pz
56 -0.098647 2 O py 57 -0.098268 2 O pz
52 -0.084005 2 O py 53 -0.083683 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.178752D-01
MO Center= 9.5D-01, -5.0D-09, -5.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.384471 1 Ru s 54 -1.324097 2 O s
16 1.248785 1 Ru px 13 0.471358 1 Ru px
50 -0.305750 2 O s 55 0.259939 2 O px
33 0.188698 1 Ru d 2 51 0.159920 2 O px
5 0.153005 1 Ru s 23 0.148992 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-6.948925D-02
MO Center= -1.5D+00, 7.6D-08, 7.7D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.004735 1 Ru s 13 1.207191 1 Ru px
54 -1.206339 2 O s 5 -1.032599 1 Ru s
16 -0.575072 1 Ru px 55 0.572807 2 O px
4 0.301632 1 Ru s 3 0.225909 1 Ru s
2 -0.137819 1 Ru s 10 -0.135763 1 Ru px
Vector 20 Occ=0.000000D+00 E=-7.607189D-03
MO Center= -1.6D-01, -5.6D-08, -3.5D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.288661 1 Ru py 17 -1.055770 1 Ru py
15 0.802114 1 Ru pz 18 -0.657153 1 Ru pz
8 -0.230977 1 Ru py 11 -0.148796 1 Ru py
9 -0.143769 1 Ru pz 52 -0.110801 2 O py
12 -0.092617 1 Ru pz 53 -0.068967 2 O pz
Vector 21 Occ=0.000000D+00 E=-7.607189D-03
MO Center= -1.6D-01, 8.6D-09, -1.4D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.288661 1 Ru pz 18 -1.055770 1 Ru pz
14 -0.802114 1 Ru py 17 0.657153 1 Ru py
9 -0.230977 1 Ru pz 12 -0.148796 1 Ru pz
8 0.143769 1 Ru py 53 -0.110801 2 O pz
11 0.092617 1 Ru py 52 0.068967 2 O py
Vector 22 Occ=0.000000D+00 E= 3.199136D-02
MO Center= 1.4D+00, 7.9D-11, 7.0D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.155412 2 O py 57 -1.154305 2 O pz
17 -0.432650 1 Ru py 18 0.432236 1 Ru pz
52 -0.351063 2 O py 53 0.350727 2 O pz
14 -0.216816 1 Ru py 15 0.216608 1 Ru pz
44 -0.071443 2 O py 45 0.071374 2 O pz
Vector 23 Occ=0.000000D+00 E= 3.199136D-02
MO Center= 1.4D+00, 5.1D-09, 5.1D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.154305 2 O py 57 1.155412 2 O pz
17 -0.432236 1 Ru py 18 -0.432650 1 Ru pz
52 -0.350727 2 O py 53 -0.351063 2 O pz
14 -0.216608 1 Ru py 15 -0.216816 1 Ru pz
44 -0.071374 2 O py 45 -0.071443 2 O pz
Vector 24 Occ=0.000000D+00 E= 4.939253D-02
MO Center= 2.4D+00, 1.4D-08, 1.4D-08, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.954884 2 O px 5 1.626577 1 Ru s
51 -0.524641 2 O px 16 -0.409523 1 Ru px
6 -0.391476 1 Ru s 13 0.296333 1 Ru px
54 -0.263886 2 O s 4 -0.147639 1 Ru s
28 -0.141827 1 Ru d 2 23 -0.118558 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 8.411723D-02
MO Center= 9.2D-01, 4.5D-10, 4.2D-10, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.413383 2 O s 6 -1.805370 1 Ru s
16 -1.404527 1 Ru px 50 -1.359598 2 O s
5 -1.182673 1 Ru s 55 -1.129776 2 O px
46 -0.168779 2 O s 23 0.128442 1 Ru d 2
28 0.125231 1 Ru d 2 47 0.103955 2 O px
Vector 26 Occ=0.000000D+00 E= 1.690367D-01
MO Center= -1.1D-01, -3.8D-10, -3.3D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.027265 1 Ru d 0 33 0.593092 1 Ru d 2
26 -0.412995 1 Ru d 0 21 -0.249828 1 Ru d 0
28 -0.238443 1 Ru d 2 23 -0.144238 1 Ru d 2
Vector 27 Occ=0.000000D+00 E= 1.804677D-01
MO Center= -1.1D-01, 8.0D-11, 4.5D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.178993 1 Ru d -1 25 -0.455553 1 Ru d -1
20 -0.296729 1 Ru d -1
Vector 28 Occ=0.000000D+00 E= 1.996713D-01
MO Center= 1.8D-01, -2.6D-08, -2.6D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.787449 2 O s 5 3.743857 1 Ru s
13 2.400675 1 Ru px 55 2.072042 2 O px
33 -0.512472 1 Ru d 2 6 0.444976 1 Ru s
51 0.429136 2 O px 4 -0.397313 1 Ru s
28 0.343014 1 Ru d 2 31 0.295876 1 Ru d 0
Vector 29 Occ=0.000000D+00 E= 2.646847D-01
MO Center= 9.7D-02, -4.5D-08, -4.0D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.207073 1 Ru d -2 32 -1.070680 1 Ru d 1
56 -0.767013 2 O py 57 -0.680344 2 O pz
14 0.422765 1 Ru py 15 0.374995 1 Ru pz
24 -0.354887 1 Ru d -2 27 0.314787 1 Ru d 1
17 0.253863 1 Ru py 18 0.225178 1 Ru pz
Vector 30 Occ=0.000000D+00 E= 2.646847D-01
MO Center= 9.7D-02, 2.2D-09, -2.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.207073 1 Ru d 1 29 1.070680 1 Ru d -2
57 0.767013 2 O pz 56 -0.680344 2 O py
15 -0.422765 1 Ru pz 14 0.374995 1 Ru py
27 -0.354887 1 Ru d 1 24 -0.314787 1 Ru d -2
18 -0.253863 1 Ru pz 17 0.225178 1 Ru py
Vector 31 Occ=0.000000D+00 E= 3.456145D-01
MO Center= 3.0D-01, 4.8D-08, 4.8D-08, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.867481 2 O s 5 -6.826547 1 Ru s
13 -5.486094 1 Ru px 55 -2.698242 2 O px
33 -2.199799 1 Ru d 2 6 -2.103833 1 Ru s
50 1.905353 2 O s 51 -1.293813 2 O px
31 1.270055 1 Ru d 0 4 0.880505 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.516958D-01
MO Center= 1.4D+00, 6.3D-11, -1.3D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.361416 2 O py 53 -1.166431 2 O pz
56 -0.695453 2 O py 48 -0.632961 2 O py
57 0.595849 2 O pz 49 0.542307 2 O pz
17 0.261238 1 Ru py 18 -0.223823 1 Ru pz
14 -0.214896 1 Ru py 44 -0.197958 2 O py
Vector 33 Occ=0.000000D+00 E= 8.516958D-01
MO Center= 1.4D+00, 7.6D-10, 9.3D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.361416 2 O pz 52 1.166431 2 O py
57 -0.695453 2 O pz 49 -0.632961 2 O pz
56 -0.595849 2 O py 48 -0.542307 2 O py
18 0.261238 1 Ru pz 17 0.223823 1 Ru py
15 -0.214896 1 Ru pz 45 -0.197958 2 O pz
Vector 34 Occ=0.000000D+00 E= 8.934345D-01
MO Center= 2.0D+00, -1.6D-10, -1.4D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.401796 2 O s 5 3.155240 1 Ru s
51 2.861419 2 O px 13 2.534719 1 Ru px
50 -1.100700 2 O s 33 0.830814 1 Ru d 2
47 -0.819892 2 O px 6 0.737097 1 Ru s
31 -0.479671 1 Ru d 0 10 0.425587 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.079712D+00
MO Center= 6.0D-01, -3.2D-10, -3.7D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.138651 1 Ru py 12 -1.127297 1 Ru pz
14 -0.867462 1 Ru py 15 0.858812 1 Ru pz
8 -0.694385 1 Ru py 9 0.687461 1 Ru pz
63 -0.400007 2 O d -2 66 -0.396018 2 O d 1
56 0.291440 2 O py 57 -0.288534 2 O pz
Vector 36 Occ=0.000000D+00 E= 1.079712D+00
MO Center= 6.0D-01, 3.2D-08, 3.3D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.138651 1 Ru pz 11 1.127297 1 Ru py
15 -0.867462 1 Ru pz 14 -0.858812 1 Ru py
9 -0.694385 1 Ru pz 8 -0.687461 1 Ru py
66 0.400007 2 O d 1 63 -0.396018 2 O d -2
57 0.291440 2 O pz 56 0.288534 2 O py
Vector 37 Occ=0.000000D+00 E= 1.187202D+00
MO Center= -1.3D-01, 4.6D-11, 9.8D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.362111 1 Ru px 50 -2.023442 2 O s
5 1.645079 1 Ru s 10 -1.622206 1 Ru px
7 1.101561 1 Ru px 46 1.002429 2 O s
55 0.724892 2 O px 54 -0.696483 2 O s
28 0.567271 1 Ru d 2 16 -0.534716 1 Ru px
Vector 38 Occ=0.000000D+00 E= 1.227199D+00
MO Center= 1.3D+00, -3.4D-10, -3.7D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.935375 2 O d -1 35 0.320516 1 Ru f -2
30 -0.179017 1 Ru d -1 25 0.082034 1 Ru d -1
20 -0.041395 1 Ru d -1
Vector 39 Occ=0.000000D+00 E= 1.228663D+00
MO Center= 1.3D+00, -2.0D-10, -1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.813578 2 O d 0 67 0.469719 2 O d 2
38 -0.244686 1 Ru f 1 40 -0.189533 1 Ru f 3
31 -0.155991 1 Ru d 0 33 -0.090061 1 Ru d 2
26 0.076269 1 Ru d 0 28 0.044034 1 Ru d 2
21 -0.041014 1 Ru d 0
Vector 40 Occ=0.000000D+00 E= 1.255123D+00
MO Center= 2.7D-01, -1.9D-08, 3.1D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.375083 1 Ru pz 11 -0.828885 1 Ru py
9 -0.824748 1 Ru pz 15 -0.766927 1 Ru pz
8 0.497149 1 Ru py 66 -0.469761 2 O d 1
14 0.462295 1 Ru py 18 0.302750 1 Ru pz
39 -0.287276 1 Ru f 2 63 -0.283167 2 O d -2
Vector 41 Occ=0.000000D+00 E= 1.255123D+00
MO Center= 2.7D-01, 1.2D-07, 7.4D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.375083 1 Ru py 12 0.828885 1 Ru pz
8 -0.824748 1 Ru py 14 -0.766927 1 Ru py
9 -0.497149 1 Ru pz 63 0.469761 2 O d -2
15 -0.462295 1 Ru pz 34 -0.335124 1 Ru f -3
17 0.302750 1 Ru py 66 -0.283167 2 O d 1
Vector 42 Occ=0.000000D+00 E= 1.283357D+00
MO Center= 1.3D+00, -2.3D-08, -2.3D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.717878 2 O s 54 -2.286561 2 O s
46 -1.359570 2 O s 3 0.864443 1 Ru s
4 -0.808588 1 Ru s 55 0.769991 2 O px
5 0.761626 1 Ru s 67 -0.537825 2 O d 2
6 0.493336 1 Ru s 10 -0.462952 1 Ru px
Vector 43 Occ=0.000000D+00 E= 1.349635D+00
MO Center= 1.9D-02, -1.0D-07, -1.1D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.748063 1 Ru s 4 -2.650599 1 Ru s
50 -2.435321 2 O s 3 2.375610 1 Ru s
10 1.356233 1 Ru px 51 1.270954 2 O px
13 1.219266 1 Ru px 54 -1.190349 2 O s
46 0.967055 2 O s 2 -0.659560 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.577800D+00
MO Center= -1.2D-01, -3.1D-09, -3.0D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.764646 1 Ru f -1 37 -0.481773 1 Ru f 0
39 -0.383179 1 Ru f 2 34 0.186990 1 Ru f -3
24 0.040537 1 Ru d -2 27 -0.031700 1 Ru d 1
19 -0.029984 1 Ru d -2 29 -0.028062 1 Ru d -2
11 -0.026037 1 Ru py
Vector 45 Occ=0.000000D+00 E= 1.577800D+00
MO Center= -1.2D-01, -3.9D-09, -3.5D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.616077 1 Ru f 0 36 0.597954 1 Ru f -1
39 0.489998 1 Ru f 2 34 0.146227 1 Ru f -3
27 0.040537 1 Ru d 1 24 0.031700 1 Ru d -2
22 -0.029984 1 Ru d 1 32 -0.028062 1 Ru d 1
12 0.026037 1 Ru pz
Vector 46 Occ=0.000000D+00 E= 1.594375D+00
MO Center= -1.5D-01, 2.8D-09, 2.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.295666 1 Ru d -1 20 -0.927980 1 Ru d -1
30 -0.627747 1 Ru d -1 35 -0.611693 1 Ru f -2
64 0.200627 2 O d -1
Vector 47 Occ=0.000000D+00 E= 1.609359D+00
MO Center= -1.4D-01, 2.7D-09, 2.7D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.046793 1 Ru d 0 21 -0.752730 1 Ru d 0
28 0.604366 1 Ru d 2 38 0.527892 1 Ru f 1
31 -0.503212 1 Ru d 0 23 -0.434589 1 Ru d 2
40 0.408903 1 Ru f 3 33 -0.290530 1 Ru d 2
65 0.184911 2 O d 0 67 0.106759 2 O d 2
Vector 48 Occ=0.000000D+00 E= 1.628752D+00
MO Center= 1.2D-01, -4.2D-09, -5.0D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.059310 1 Ru d -1 20 -0.762180 1 Ru d -1
35 0.725074 1 Ru f -2 30 -0.438876 1 Ru d -1
64 -0.316147 2 O d -1
Vector 49 Occ=0.000000D+00 E= 1.644125D+00
MO Center= 1.0D-01, -2.3D-09, -6.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.997107 1 Ru d 0 21 -0.719318 1 Ru d 0
28 0.575680 1 Ru d 2 38 -0.536750 1 Ru f 1
23 -0.415298 1 Ru d 2 40 -0.415764 1 Ru f 3
31 -0.413284 1 Ru d 0 65 -0.255494 2 O d 0
33 -0.238610 1 Ru d 2 67 -0.147510 2 O d 2
Vector 50 Occ=0.000000D+00 E= 1.659980D+00
MO Center= -1.8D-01, 5.7D-09, 4.4D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.181892 1 Ru d 1 24 0.997046 1 Ru d -2
22 -0.812443 1 Ru d 1 32 -0.732126 1 Ru d 1
19 -0.685379 1 Ru d -2 29 -0.617624 1 Ru d -2
34 -0.304489 1 Ru f -3 57 -0.294863 2 O pz
39 0.273469 1 Ru f 2 56 0.248747 2 O py
Vector 51 Occ=0.000000D+00 E= 1.659980D+00
MO Center= -1.8D-01, -2.8D-08, -2.4D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.181892 1 Ru d -2 27 -0.997046 1 Ru d 1
19 -0.812443 1 Ru d -2 29 -0.732126 1 Ru d -2
22 0.685379 1 Ru d 1 32 0.617624 1 Ru d 1
34 -0.360939 1 Ru f -3 56 0.294863 2 O py
57 0.248747 2 O pz 39 -0.230699 1 Ru f 2
Vector 52 Occ=0.000000D+00 E= 1.767431D+00
MO Center= -2.4D-03, 2.7D-08, 2.7D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.629188 1 Ru s 54 -3.810645 2 O s
13 3.052450 1 Ru px 4 -2.905244 1 Ru s
3 2.368422 1 Ru s 50 -1.530369 2 O s
55 1.415076 2 O px 33 1.318587 1 Ru d 2
51 0.807364 2 O px 31 -0.761286 1 Ru d 0
Vector 53 Occ=0.000000D+00 E= 1.881035D+00
MO Center= 2.5D-01, -5.0D-09, -5.1D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.174546 1 Ru s 28 -1.123584 1 Ru d 2
3 -0.982603 1 Ru s 23 0.858726 1 Ru d 2
26 0.648702 1 Ru d 0 33 0.542693 1 Ru d 2
46 0.522699 2 O s 5 -0.494172 1 Ru s
21 -0.495786 1 Ru d 0 51 0.494867 2 O px
Vector 54 Occ=0.000000D+00 E= 2.088015D+00
MO Center= 5.8D-01, 4.0D-11, 8.2D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.722516 1 Ru d 1 24 0.693445 1 Ru d -2
66 0.581510 2 O d 1 63 0.558113 2 O d -2
34 0.517712 1 Ru f -3 39 -0.437370 1 Ru f 2
22 -0.399401 1 Ru d 1 19 -0.383331 1 Ru d -2
53 0.364408 2 O pz 52 -0.349746 2 O py
Vector 55 Occ=0.000000D+00 E= 2.088015D+00
MO Center= 5.8D-01, 1.6D-09, 1.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.722516 1 Ru d -2 27 -0.693445 1 Ru d 1
63 0.581510 2 O d -2 66 -0.558113 2 O d 1
34 0.539415 1 Ru f -3 39 0.419773 1 Ru f 2
19 -0.399401 1 Ru d -2 22 0.383331 1 Ru d 1
52 -0.364408 2 O py 53 -0.349746 2 O pz
Vector 56 Occ=0.000000D+00 E= 2.850248D+00
MO Center= 1.1D+00, 3.0D-09, 3.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.365098 2 O s 51 -2.739800 2 O px
10 -2.690033 1 Ru px 5 -2.295947 1 Ru s
4 -2.193580 1 Ru s 3 2.100684 1 Ru s
28 -1.262130 1 Ru d 2 67 1.202596 2 O d 2
13 -1.085904 1 Ru px 46 -1.001969 2 O s
Vector 57 Occ=0.000000D+00 E= 4.770495D+00
MO Center= 1.5D+00, -2.5D-12, 2.5D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.178186 2 O py 49 -1.002026 2 O pz
44 -0.971761 2 O py 45 0.826465 2 O pz
52 -0.719390 2 O py 53 0.611828 2 O pz
56 0.276041 2 O py 57 -0.234768 2 O pz
17 -0.085550 1 Ru py 18 0.072759 1 Ru pz
Vector 58 Occ=0.000000D+00 E= 4.770495D+00
MO Center= 1.5D+00, -3.1D-11, -3.8D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.178186 2 O pz 48 1.002026 2 O py
45 -0.971761 2 O pz 44 -0.826465 2 O py
53 -0.719390 2 O pz 52 -0.611828 2 O py
57 0.276041 2 O pz 56 0.234768 2 O py
18 -0.085550 1 Ru pz 17 -0.072759 1 Ru py
Vector 59 Occ=0.000000D+00 E= 5.175492D+00
MO Center= 1.4D+00, 3.1D-10, 3.2D-10, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.679649 2 O px 43 -1.273443 2 O px
54 1.028139 2 O s 10 0.746148 1 Ru px
13 -0.643268 1 Ru px 3 -0.626613 1 Ru s
4 0.618413 1 Ru s 51 -0.618736 2 O px
28 0.576096 1 Ru d 2 5 -0.431618 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.406568D+00
MO Center= 1.5D+00, 3.6D-12, 4.2D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126552 2 O d -1 64 -0.528720 2 O d -1
30 0.046260 1 Ru d -1 35 0.034597 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.406665D+00
MO Center= 1.5D+00, 4.5D-12, 5.1D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975622 2 O d 0 62 0.563276 2 O d 2
65 -0.457900 2 O d 0 67 -0.264369 2 O d 2
31 0.039858 1 Ru d 0 38 -0.027409 1 Ru f 1
Vector 62 Occ=0.000000D+00 E= 6.575307D+00
MO Center= 1.5D+00, 1.4D-12, -8.5D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.116589 2 O d -2 63 -0.631443 2 O d -2
61 0.250629 2 O d 1 24 -0.152667 1 Ru d -2
52 0.142255 2 O py 66 -0.141734 2 O d 1
34 -0.112421 1 Ru f -3 11 -0.110707 1 Ru py
14 -0.077569 1 Ru py 29 -0.067968 1 Ru d -2
Vector 63 Occ=0.000000D+00 E= 6.575307D+00
MO Center= 1.5D+00, -4.2D-12, 4.8D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.116589 2 O d 1 66 -0.631443 2 O d 1
58 -0.250629 2 O d -2 27 -0.152667 1 Ru d 1
53 -0.142255 2 O pz 63 0.141734 2 O d -2
12 0.110707 1 Ru pz 39 0.091802 1 Ru f 2
15 0.077569 1 Ru pz 37 -0.071092 1 Ru f 0
Vector 64 Occ=0.000000D+00 E= 6.896562D+00
MO Center= 1.6D+00, 2.3D-11, 2.4D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.404402 1 Ru s 50 -1.194263 2 O s
51 1.073647 2 O px 62 1.029507 2 O d 2
54 -0.946290 2 O s 10 0.940710 1 Ru px
67 -0.898757 2 O d 2 13 0.701448 1 Ru px
4 0.667601 1 Ru s 3 -0.593364 1 Ru s
Vector 65 Occ=0.000000D+00 E= 2.792972D+01
MO Center= -9.7D-02, -3.7D-10, -3.7D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.266034 1 Ru s 3 -2.540661 1 Ru s
4 1.757208 1 Ru s 1 -1.705037 1 Ru s
5 -0.813859 1 Ru s 54 0.637452 2 O s
13 -0.377804 1 Ru px 10 0.316488 1 Ru px
55 -0.309346 2 O px 50 -0.175159 2 O s
Vector 66 Occ=0.000000D+00 E= 4.968550D+01
MO Center= 1.5D+00, -1.7D-13, -1.6D-13, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339813 2 O s 41 2.247027 2 O s
50 -0.517085 2 O s 46 0.326411 2 O s
5 0.273072 1 Ru s 13 0.206473 1 Ru px
51 0.189610 2 O px 10 0.096369 1 Ru px
33 0.086996 1 Ru d 2 31 -0.050227 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.609133D+01
MO Center= -1.2D-01, -2.7D-11, -2.7D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.950944 1 Ru s 2 -1.487704 1 Ru s
3 0.831892 1 Ru s 4 -0.550749 1 Ru s
5 0.258687 1 Ru s 54 -0.200280 2 O s
13 0.119099 1 Ru px 55 0.097191 2 O px
10 -0.092710 1 Ru px 50 0.048907 2 O s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.992583D+01
MO Center= 1.5D+00, 1.3D-13, 1.4D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552933 2 O s 42 0.469737 2 O s
Vector 2 Occ=1.000000D+00 E=-3.461775D+00
MO Center= -1.2D-01, 3.6D-09, 3.5D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.867562 1 Ru s 2 -0.657619 1 Ru s
4 0.434565 1 Ru s 1 0.156162 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.304190D+00
MO Center= -8.7D-02, -3.6D-11, -4.9D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.845012 1 Ru px 10 0.169375 1 Ru px
46 0.048806 2 O s 50 0.037936 2 O s
47 -0.029046 2 O px
Vector 4 Occ=1.000000D+00 E=-2.250821D+00
MO Center= -1.2D-01, -1.5D-11, 5.8D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.609917 1 Ru py 9 -0.611116 1 Ru pz
11 0.119922 1 Ru py 12 -0.120157 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.250821D+00
MO Center= -1.2D-01, -3.3D-09, -3.3D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.611116 1 Ru py 9 0.609917 1 Ru pz
11 0.120157 1 Ru py 12 0.119922 1 Ru pz
Vector 6 Occ=1.000000D+00 E=-1.272184D+00
MO Center= 1.3D+00, -1.1D-10, -1.1D-10, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.576446 2 O s 50 0.517904 2 O s
7 -0.202468 1 Ru px 42 -0.199336 2 O s
3 -0.148682 1 Ru s 41 -0.121167 2 O s
23 0.090982 1 Ru d 2 2 0.080292 1 Ru s
51 -0.070827 2 O px 28 0.062755 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.209259D-01
MO Center= 1.1D+00, -1.1D-09, -1.1D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.367918 2 O px 51 0.284807 2 O px
23 -0.277550 1 Ru d 2 43 0.243310 2 O px
28 -0.201126 1 Ru d 2 50 0.171949 2 O s
21 0.160244 1 Ru d 0 3 0.151143 1 Ru s
46 0.149548 2 O s 26 0.116120 1 Ru d 0
Vector 8 Occ=1.000000D+00 E=-6.738119D-01
MO Center= 8.6D-01, -5.5D-10, -5.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.243050 1 Ru d 1 49 -0.233445 2 O pz
19 0.226095 1 Ru d -2 48 0.217160 2 O py
53 -0.218240 2 O pz 52 0.203016 2 O py
27 0.179583 1 Ru d 1 24 0.167056 1 Ru d -2
45 -0.153845 2 O pz 44 0.143113 2 O py
Vector 9 Occ=1.000000D+00 E=-6.738119D-01
MO Center= 8.6D-01, 7.2D-10, 7.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.243050 1 Ru d -2 48 0.233445 2 O py
22 -0.226095 1 Ru d 1 49 0.217160 2 O pz
52 0.218240 2 O py 53 0.203016 2 O pz
24 0.179583 1 Ru d -2 27 -0.167056 1 Ru d 1
44 0.153845 2 O py 45 0.143113 2 O pz
Vector 10 Occ=1.000000D+00 E=-6.019452D-01
MO Center= -1.2D-01, 1.2D-09, 1.1D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.494016 1 Ru d 0 26 0.352048 1 Ru d 0
23 0.285220 1 Ru d 2 28 0.203255 1 Ru d 2
31 0.187802 1 Ru d 0 33 0.108428 1 Ru d 2
Vector 11 Occ=0.000000D+00 E=-3.625861D-01
MO Center= -1.9D-01, -5.2D-09, -5.5D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.544550 1 Ru s 3 -0.329250 1 Ru s
4 -0.305371 1 Ru s 13 -0.286563 1 Ru px
6 0.224752 1 Ru s 33 -0.204279 1 Ru d 2
2 0.197968 1 Ru s 23 -0.196935 1 Ru d 2
54 0.170433 2 O s 51 -0.151724 2 O px
Vector 12 Occ=0.000000D+00 E=-3.552713D-01
MO Center= -1.2D-01, 3.7D-09, 3.9D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.511921 1 Ru d -1 30 0.375053 1 Ru d -1
25 0.345982 1 Ru d -1
Vector 13 Occ=0.000000D+00 E=-3.151137D-01
MO Center= 1.9D-01, -2.0D-10, -5.9D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.309921 1 Ru d 1 19 0.286624 1 Ru d -2
53 0.235652 2 O pz 52 -0.217938 2 O py
15 0.208143 1 Ru pz 27 0.206326 1 Ru d 1
32 0.200334 1 Ru d 1 14 -0.192497 1 Ru py
24 0.190816 1 Ru d -2 29 0.185275 1 Ru d -2
Vector 14 Occ=0.000000D+00 E=-3.151137D-01
MO Center= 1.9D-01, -1.4D-08, -1.4D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.309921 1 Ru d -2 22 -0.286624 1 Ru d 1
52 -0.235652 2 O py 53 -0.217938 2 O pz
14 -0.208143 1 Ru py 24 0.206326 1 Ru d -2
29 0.200334 1 Ru d -2 15 -0.192497 1 Ru pz
27 -0.190816 1 Ru d 1 32 -0.185275 1 Ru d 1
Vector 15 Occ=0.000000D+00 E=-2.662286D-01
MO Center= -7.2D-01, 2.0D-09, 2.0D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.440984 1 Ru px 6 -0.269853 1 Ru s
7 -0.266306 1 Ru px 51 -0.259072 2 O px
23 -0.246692 1 Ru d 2 5 -0.236024 1 Ru s
16 0.231577 1 Ru px 33 -0.229562 1 Ru d 2
47 -0.212285 2 O px 28 -0.177839 1 Ru d 2
Vector 16 Occ=0.000000D+00 E=-1.807138D-01
MO Center= -1.1D-01, 1.4D-09, -2.0D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.487385 1 Ru py 17 0.447476 1 Ru py
15 -0.416688 1 Ru pz 18 -0.382569 1 Ru pz
52 -0.177697 2 O py 19 0.157288 1 Ru d -2
56 -0.156732 2 O py 53 0.151921 2 O pz
48 -0.136937 2 O py 22 0.134473 1 Ru d 1
Vector 17 Occ=0.000000D+00 E=-1.807138D-01
MO Center= -1.1D-01, 2.1D-08, 2.5D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.487385 1 Ru pz 18 0.447476 1 Ru pz
14 0.416688 1 Ru py 17 0.382569 1 Ru py
53 -0.177697 2 O pz 22 -0.157288 1 Ru d 1
57 -0.156732 2 O pz 52 -0.151921 2 O py
49 -0.136937 2 O pz 19 0.134473 1 Ru d -2
Vector 18 Occ=0.000000D+00 E=-1.094295D-01
MO Center= 1.1D+00, -3.4D-09, -3.4D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.452111 1 Ru s 54 -1.366635 2 O s
16 1.164170 1 Ru px 13 0.559537 1 Ru px
50 -0.363229 2 O s 55 0.357144 2 O px
5 0.204488 1 Ru s 33 0.200033 1 Ru d 2
51 0.176056 2 O px 23 0.173356 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-4.687373D-02
MO Center= -1.6D+00, 1.6D-07, 1.6D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.952939 1 Ru s 5 -1.147683 1 Ru s
13 1.125607 1 Ru px 54 -1.106394 2 O s
16 -0.608320 1 Ru px 55 0.521159 2 O px
4 0.354307 1 Ru s 3 0.186688 1 Ru s
10 -0.138418 1 Ru px 2 -0.127441 1 Ru s
Vector 20 Occ=0.000000D+00 E=-9.656899D-03
MO Center= 1.8D-01, -1.3D-07, -1.3D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.047024 1 Ru pz 14 1.037602 1 Ru py
18 -0.845943 1 Ru pz 17 -0.838331 1 Ru py
57 -0.198630 2 O pz 56 -0.196843 2 O py
12 -0.153411 1 Ru pz 11 -0.152031 1 Ru py
9 -0.139287 1 Ru pz 8 -0.138034 1 Ru py
Vector 21 Occ=0.000000D+00 E=-9.656898D-03
MO Center= 1.8D-01, -1.0D-10, 1.1D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.047024 1 Ru py 15 -1.037602 1 Ru pz
17 -0.845943 1 Ru py 18 0.838331 1 Ru pz
56 -0.198630 2 O py 57 0.196843 2 O pz
11 -0.153411 1 Ru py 12 0.152031 1 Ru pz
8 -0.139287 1 Ru py 9 0.138034 1 Ru pz
Vector 22 Occ=0.000000D+00 E= 3.969418D-02
MO Center= 1.0D+00, -6.3D-10, 1.1D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.210489 2 O py 57 -0.967703 2 O pz
17 -0.666587 1 Ru py 18 0.532891 1 Ru pz
52 -0.453424 2 O py 53 0.362481 2 O pz
29 0.099205 1 Ru d -2 44 -0.091515 2 O py
48 -0.088981 2 O py 14 0.080736 1 Ru py
Vector 23 Occ=0.000000D+00 E= 3.969418D-02
MO Center= 1.0D+00, -7.4D-09, -9.3D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.210489 2 O pz 56 0.967703 2 O py
18 -0.666587 1 Ru pz 17 -0.532891 1 Ru py
53 -0.453424 2 O pz 52 -0.362481 2 O py
32 -0.099205 1 Ru d 1 45 -0.091515 2 O pz
49 -0.088981 2 O pz 15 0.080736 1 Ru pz
Vector 24 Occ=0.000000D+00 E= 5.047043D-02
MO Center= 2.3D+00, -3.3D-08, -3.3D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.837960 2 O px 5 1.490631 1 Ru s
51 -0.546676 2 O px 6 -0.478938 1 Ru s
16 -0.470021 1 Ru px 13 0.251527 1 Ru px
50 -0.181531 2 O s 28 -0.176627 1 Ru d 2
4 -0.147148 1 Ru s 23 -0.138207 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 8.834579D-02
MO Center= 9.1D-01, -4.2D-09, -4.3D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.276746 2 O s 6 -1.715841 1 Ru s
50 -1.462572 2 O s 16 -1.394686 1 Ru px
55 -1.173695 2 O px 5 -1.124595 1 Ru s
46 -0.155117 2 O s 23 0.126759 1 Ru d 2
28 0.123953 1 Ru d 2 47 0.109321 2 O px
Vector 26 Occ=0.000000D+00 E= 1.178474D-01
MO Center= -1.2D-01, 2.9D-10, 2.0D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.151803 1 Ru d -1 25 -0.574292 1 Ru d -1
20 -0.365739 1 Ru d -1
Vector 27 Occ=0.000000D+00 E= 1.550054D-01
MO Center= -1.2D-01, 2.8D-10, 2.9D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.031038 1 Ru d 0 33 0.595270 1 Ru d 2
26 -0.447629 1 Ru d 0 28 -0.258439 1 Ru d 2
21 -0.253296 1 Ru d 0 23 -0.146240 1 Ru d 2
Vector 28 Occ=0.000000D+00 E= 1.739940D-01
MO Center= 4.6D-02, -2.5D-09, -2.7D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.611389 1 Ru s 54 -2.277952 2 O s
55 1.659232 2 O px 13 1.481764 1 Ru px
33 -0.867688 1 Ru d 2 50 0.513806 2 O s
31 0.500960 1 Ru d 0 16 -0.478403 1 Ru px
28 0.408972 1 Ru d 2 4 -0.272581 1 Ru s
Vector 29 Occ=0.000000D+00 E= 2.373109D-01
MO Center= 2.3D-01, -7.6D-09, -2.2D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.538954 1 Ru d -2 56 -1.063457 2 O py
14 0.591797 1 Ru py 24 -0.517833 1 Ru d -2
32 -0.494252 1 Ru d 1 17 0.359550 1 Ru py
57 -0.341541 2 O pz 19 -0.252335 1 Ru d -2
52 -0.239558 2 O py 15 0.190062 1 Ru pz
Vector 30 Occ=0.000000D+00 E= 2.373109D-01
MO Center= 2.3D-01, 1.2D-09, -4.5D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.538954 1 Ru d 1 57 1.063457 2 O pz
15 -0.591797 1 Ru pz 27 -0.517833 1 Ru d 1
29 0.494252 1 Ru d -2 18 -0.359550 1 Ru pz
56 -0.341541 2 O py 22 -0.252335 1 Ru d 1
53 0.239558 2 O pz 14 0.190062 1 Ru py
Vector 31 Occ=0.000000D+00 E= 3.178314D-01
MO Center= 5.5D-01, 2.8D-08, 2.9D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.602424 2 O s 5 -7.510071 1 Ru s
13 -5.903844 1 Ru px 55 -3.056857 2 O px
6 -2.245854 1 Ru s 33 -2.112681 1 Ru d 2
50 1.850086 2 O s 51 -1.390664 2 O px
31 1.219757 1 Ru d 0 4 0.970703 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.895689D-01
MO Center= 1.5D+00, -3.5D-09, 7.3D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.734023 2 O py 56 -0.890575 2 O py
48 -0.853585 2 O py 53 -0.381567 2 O pz
17 0.328604 1 Ru py 44 -0.258923 2 O py
14 -0.247931 1 Ru py 57 0.195969 2 O pz
49 0.187829 2 O pz 11 0.123364 1 Ru py
Vector 33 Occ=0.000000D+00 E= 8.895689D-01
MO Center= 1.5D+00, -1.1D-09, -4.7D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.734023 2 O pz 57 -0.890575 2 O pz
49 -0.853585 2 O pz 52 0.381567 2 O py
18 0.328604 1 Ru pz 45 -0.258923 2 O pz
15 -0.247931 1 Ru pz 56 -0.195969 2 O py
48 -0.187829 2 O py 12 0.123364 1 Ru pz
Vector 34 Occ=0.000000D+00 E= 8.921236D-01
MO Center= 1.9D+00, 5.4D-09, 4.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.285561 2 O s 5 3.142434 1 Ru s
51 2.879416 2 O px 13 2.541545 1 Ru px
50 -1.234494 2 O s 33 0.835064 1 Ru d 2
47 -0.833861 2 O px 6 0.703765 1 Ru s
31 -0.482124 1 Ru d 0 10 0.415674 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.101753D+00
MO Center= 5.2D-01, 6.8D-09, 6.3D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.257790 1 Ru py 12 1.132777 1 Ru pz
14 -0.920556 1 Ru py 15 -0.829061 1 Ru pz
8 -0.774863 1 Ru py 9 -0.697849 1 Ru pz
63 -0.400092 2 O d -2 66 0.360326 2 O d 1
56 0.286428 2 O py 57 0.257959 2 O pz
Vector 36 Occ=0.000000D+00 E= 1.101753D+00
MO Center= 5.2D-01, -1.7D-09, -1.0D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.257790 1 Ru pz 11 -1.132777 1 Ru py
15 -0.920556 1 Ru pz 14 0.829061 1 Ru py
9 -0.774863 1 Ru pz 8 0.697849 1 Ru py
66 0.400092 2 O d 1 63 0.360326 2 O d -2
57 0.286428 2 O pz 56 -0.257959 2 O py
Vector 37 Occ=0.000000D+00 E= 1.199163D+00
MO Center= -6.7D-02, -3.5D-11, 2.5D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.198879 1 Ru px 50 -2.023580 2 O s
10 -1.583835 1 Ru px 5 1.528784 1 Ru s
7 1.088163 1 Ru px 46 1.036958 2 O s
55 0.678731 2 O px 28 0.581537 1 Ru d 2
16 -0.545765 1 Ru px 54 -0.498958 2 O s
Vector 38 Occ=0.000000D+00 E= 1.253192D+00
MO Center= 1.3D+00, -1.0D-09, -1.0D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.819643 2 O d 0 67 0.473221 2 O d 2
38 -0.232894 1 Ru f 1 40 -0.180399 1 Ru f 3
31 -0.164472 1 Ru d 0 26 0.099754 1 Ru d 0
33 -0.094958 1 Ru d 2 21 -0.061868 1 Ru d 0
28 0.057593 1 Ru d 2 23 -0.035720 1 Ru d 2
Vector 39 Occ=0.000000D+00 E= 1.256350D+00
MO Center= 1.4D+00, 3.0D-10, 3.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.954319 2 O d -1 35 0.272322 1 Ru f -2
30 -0.181842 1 Ru d -1 25 0.111874 1 Ru d -1
20 -0.073119 1 Ru d -1
Vector 40 Occ=0.000000D+00 E= 1.276542D+00
MO Center= 3.5D-01, 2.0D-08, 2.1D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.072225 1 Ru pz 11 1.036787 1 Ru py
9 -0.646197 1 Ru pz 8 -0.624840 1 Ru py
15 -0.564203 1 Ru pz 14 -0.545555 1 Ru py
66 -0.424415 2 O d 1 63 0.410388 2 O d -2
34 -0.278312 1 Ru f -3 18 0.239212 1 Ru pz
Vector 41 Occ=0.000000D+00 E= 1.276542D+00
MO Center= 3.5D-01, -1.3D-09, -1.5D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.072225 1 Ru py 12 -1.036787 1 Ru pz
8 -0.646197 1 Ru py 9 0.624840 1 Ru pz
14 -0.564203 1 Ru py 15 0.545555 1 Ru pz
63 0.424415 2 O d -2 66 0.410388 2 O d 1
34 -0.287825 1 Ru f -3 17 0.239212 1 Ru py
Vector 42 Occ=0.000000D+00 E= 1.298097D+00
MO Center= 1.2D+00, -3.2D-09, -3.3D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.635279 2 O s 54 -2.312956 2 O s
46 -1.345915 2 O s 3 0.850991 1 Ru s
5 0.824224 1 Ru s 4 -0.790272 1 Ru s
55 0.758412 2 O px 67 -0.547220 2 O d 2
6 0.493081 1 Ru s 33 -0.430389 1 Ru d 2
Vector 43 Occ=0.000000D+00 E= 1.387416D+00
MO Center= 8.6D-04, -2.8D-08, -2.8D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.810065 1 Ru s 4 -2.703585 1 Ru s
50 -2.487492 2 O s 3 2.430692 1 Ru s
10 1.408783 1 Ru px 51 1.281124 2 O px
13 1.274745 1 Ru px 54 -1.255729 2 O s
46 0.971088 2 O s 2 -0.675284 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.615166D+00
MO Center= -1.4D-01, 1.0D-08, 1.0D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.643925 1 Ru d -1 20 -1.211173 1 Ru d -1
30 -0.732069 1 Ru d -1 35 -0.109744 1 Ru f -2
64 -0.035662 2 O d -1
Vector 45 Occ=0.000000D+00 E= 1.643459D+00
MO Center= -1.5D-01, -2.5D-08, -2.5D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.415421 1 Ru d 0 21 -1.034333 1 Ru d 0
28 0.817194 1 Ru d 2 31 -0.631294 1 Ru d 0
23 -0.597172 1 Ru d 2 33 -0.364477 1 Ru d 2
38 0.138121 1 Ru f 1 40 0.106988 1 Ru f 3
Vector 46 Occ=0.000000D+00 E= 1.655879D+00
MO Center= -1.2D-01, -8.8D-09, -7.6D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.654212 1 Ru f -1 37 -0.588156 1 Ru f 0
39 -0.393776 1 Ru f 2 34 0.218084 1 Ru f -3
27 0.183021 1 Ru d 1 24 -0.178315 1 Ru d -2
22 -0.130781 1 Ru d 1 19 0.127418 1 Ru d -2
32 -0.109270 1 Ru d 1 29 0.106460 1 Ru d -2
Vector 47 Occ=0.000000D+00 E= 1.655879D+00
MO Center= -1.2D-01, 2.7D-08, 2.6D-08, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.671478 1 Ru f -1 37 0.573032 1 Ru f 0
39 0.383651 1 Ru f 2 34 0.223840 1 Ru f -3
24 -0.183021 1 Ru d -2 27 -0.178315 1 Ru d 1
19 0.130781 1 Ru d -2 22 0.127418 1 Ru d 1
29 0.109270 1 Ru d -2 32 0.106460 1 Ru d 1
Vector 48 Occ=0.000000D+00 E= 1.688581D+00
MO Center= 9.5D-02, -6.4D-09, -4.8D-09, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.743870 1 Ru f 1 40 0.576199 1 Ru f 3
65 0.306392 2 O d 0 26 -0.234075 1 Ru d 0
67 0.176896 2 O d 2 21 0.171335 1 Ru d 0
28 -0.135143 1 Ru d 2 23 0.098920 1 Ru d 2
31 0.062160 1 Ru d 0 33 0.035888 1 Ru d 2
Vector 49 Occ=0.000000D+00 E= 1.696408D+00
MO Center= -1.6D-01, -1.0D-09, -2.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 -1.087973 1 Ru d 1 24 1.075761 1 Ru d -2
22 0.758385 1 Ru d 1 19 -0.749872 1 Ru d -2
32 0.640521 1 Ru d 1 29 -0.633331 1 Ru d -2
39 -0.333038 1 Ru f 2 34 -0.290175 1 Ru f -3
57 0.263547 2 O pz 56 0.260589 2 O py
Vector 50 Occ=0.000000D+00 E= 1.696408D+00
MO Center= -1.6D-01, 8.7D-09, 8.1D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.087973 1 Ru d -2 27 1.075761 1 Ru d 1
19 -0.758385 1 Ru d -2 22 -0.749872 1 Ru d 1
29 -0.640521 1 Ru d -2 32 -0.633331 1 Ru d 1
39 0.329300 1 Ru f 2 34 -0.293469 1 Ru f -3
56 0.263547 2 O py 57 -0.260589 2 O pz
Vector 51 Occ=0.000000D+00 E= 1.711665D+00
MO Center= 5.9D-02, -4.7D-09, -4.5D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.957317 1 Ru f -2 64 -0.330437 2 O d -1
25 0.159493 1 Ru d -1 20 -0.116350 1 Ru d -1
30 -0.027324 1 Ru d -1
Vector 52 Occ=0.000000D+00 E= 1.794761D+00
MO Center= 1.2D-02, 3.5D-09, 3.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.317181 1 Ru s 54 -3.681896 2 O s
13 2.911592 1 Ru px 4 -2.648289 1 Ru s
3 2.172156 1 Ru s 50 -1.442599 2 O s
33 1.325353 1 Ru d 2 55 1.328464 2 O px
28 -0.845320 1 Ru d 2 51 0.800091 2 O px
Vector 53 Occ=0.000000D+00 E= 1.900954D+00
MO Center= 2.6D-01, -1.5D-09, -1.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.520496 1 Ru s 3 -1.263537 1 Ru s
5 -1.063196 1 Ru s 28 -0.990923 1 Ru d 2
23 0.774374 1 Ru d 2 26 0.572110 1 Ru d 0
46 0.490026 2 O s 21 -0.447085 1 Ru d 0
55 -0.440502 2 O px 40 0.399048 1 Ru f 3
Vector 54 Occ=0.000000D+00 E= 2.122513D+00
MO Center= 5.6D-01, -1.5D-10, -1.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.697354 1 Ru d -2 27 0.648649 1 Ru d 1
63 0.584091 2 O d -2 34 0.560523 1 Ru f -3
66 0.543297 2 O d 1 39 -0.428515 1 Ru f 2
19 -0.385761 1 Ru d -2 52 -0.365829 2 O py
22 -0.358818 1 Ru d 1 53 0.340279 2 O pz
Vector 55 Occ=0.000000D+00 E= 2.122513D+00
MO Center= 5.6D-01, -4.3D-10, -4.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 -0.697354 1 Ru d 1 24 0.648649 1 Ru d -2
66 -0.584091 2 O d 1 63 0.543297 2 O d -2
34 0.521375 1 Ru f -3 39 0.460691 1 Ru f 2
22 0.385761 1 Ru d 1 53 -0.365829 2 O pz
19 -0.358818 1 Ru d -2 37 -0.352162 1 Ru f 0
Vector 56 Occ=0.000000D+00 E= 2.860087D+00
MO Center= 1.0D+00, 1.3D-09, 1.3D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.365220 2 O s 51 -2.732667 2 O px
10 -2.684398 1 Ru px 5 -2.281425 1 Ru s
4 -2.217800 1 Ru s 3 2.126942 1 Ru s
28 -1.251682 1 Ru d 2 67 1.202821 2 O d 2
13 -1.082475 1 Ru px 46 -1.009112 2 O s
Vector 57 Occ=0.000000D+00 E= 4.816283D+00
MO Center= 1.5D+00, -3.5D-12, 4.3D-12, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.175898 2 O py 49 -0.986811 2 O pz
44 -0.981000 2 O py 45 0.823253 2 O pz
52 -0.713500 2 O py 53 0.598768 2 O pz
56 0.275106 2 O py 57 -0.230868 2 O pz
17 -0.085247 1 Ru py 18 0.071539 1 Ru pz
Vector 58 Occ=0.000000D+00 E= 4.816283D+00
MO Center= 1.5D+00, -3.9D-11, -4.5D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.175898 2 O pz 48 0.986811 2 O py
45 -0.981000 2 O pz 44 -0.823253 2 O py
53 -0.713500 2 O pz 52 -0.598768 2 O py
57 0.275106 2 O pz 56 0.230868 2 O py
18 -0.085247 1 Ru pz 17 -0.071539 1 Ru py
Vector 59 Occ=0.000000D+00 E= 5.179475D+00
MO Center= 1.4D+00, 3.4D-10, 3.4D-10, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.676370 2 O px 43 -1.274708 2 O px
54 1.024099 2 O s 10 0.736825 1 Ru px
13 -0.635835 1 Ru px 3 -0.623542 1 Ru s
51 -0.618514 2 O px 4 0.613375 1 Ru s
28 0.568543 1 Ru d 2 5 -0.428324 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.497263D+00
MO Center= 1.5D+00, 1.3D-11, 1.3D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126564 2 O d -1 64 -0.523230 2 O d -1
30 0.044786 1 Ru d -1 35 0.034261 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.497282D+00
MO Center= 1.5D+00, 1.1D-11, 1.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975634 2 O d 0 62 0.563282 2 O d 2
65 -0.453188 2 O d 0 67 -0.261648 2 O d 2
31 0.039212 1 Ru d 0 38 -0.027138 1 Ru f 1
Vector 62 Occ=0.000000D+00 E= 6.611041D+00
MO Center= 1.5D+00, -1.6D-11, -1.5D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.878332 2 O d -2 61 -0.733688 2 O d 1
63 -0.493829 2 O d -2 66 0.412505 2 O d 1
24 -0.120080 1 Ru d -2 52 0.107719 2 O py
27 0.100305 1 Ru d 1 53 0.089979 2 O pz
34 -0.088044 1 Ru f -3 11 -0.087010 1 Ru py
Vector 63 Occ=0.000000D+00 E= 6.611041D+00
MO Center= 1.5D+00, -1.3D-11, -1.2D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.878332 2 O d 1 58 0.733688 2 O d -2
66 -0.493829 2 O d 1 63 -0.412505 2 O d -2
27 -0.120080 1 Ru d 1 53 -0.107719 2 O pz
24 -0.100305 1 Ru d -2 52 0.089979 2 O py
12 0.087010 1 Ru pz 34 -0.073545 1 Ru f -3
Vector 64 Occ=0.000000D+00 E= 6.930302D+00
MO Center= 1.5D+00, -4.8D-11, -4.7D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.387994 1 Ru s 50 -1.171145 2 O s
51 1.058344 2 O px 62 1.029481 2 O d 2
54 -0.939866 2 O s 10 0.932235 1 Ru px
67 -0.892798 2 O d 2 13 0.691111 1 Ru px
4 0.663778 1 Ru s 60 -0.594371 2 O d 0
Vector 65 Occ=0.000000D+00 E= 2.789973D+01
MO Center= -9.7D-02, -3.0D-10, -2.9D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.266116 1 Ru s 3 -2.542333 1 Ru s
4 1.758504 1 Ru s 1 -1.704415 1 Ru s
5 -0.814084 1 Ru s 54 0.637813 2 O s
13 -0.377982 1 Ru px 10 0.316377 1 Ru px
55 -0.309526 2 O px 50 -0.175257 2 O s
Vector 66 Occ=0.000000D+00 E= 4.967027D+01
MO Center= 1.5D+00, 2.4D-13, 2.4D-13, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339881 2 O s 41 2.246971 2 O s
50 -0.517083 2 O s 46 0.326580 2 O s
5 0.272906 1 Ru s 13 0.206308 1 Ru px
51 0.189535 2 O px 10 0.096435 1 Ru px
33 0.086917 1 Ru d 2 31 -0.050181 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.608313D+01
MO Center= -1.2D-01, -2.3D-11, -2.3D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.951618 1 Ru s 2 -1.488992 1 Ru s
3 0.832909 1 Ru s 4 -0.551476 1 Ru s
5 0.259006 1 Ru s 54 -0.200548 2 O s
13 0.119253 1 Ru px 55 0.097321 2 O px
10 -0.092805 1 Ru px 50 0.048974 2 O s
Line search:
step= 1.00 grad=-1.5D-04 hess= 8.7D-05 energy= -169.601349 mode=downhill
new step= 0.83 predicted energy= -169.601351
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 Ru 44.0000 -0.12013572 0.00000000 0.00000000
2 O 8.0000 1.52960495 0.00000000 0.00000000
Atomic Mass
-----------
Ru 101.903700
O 15.994910
Effective nuclear repulsion energy (a.u.) 112.9088927022
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
13.1352359845 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 27 5s4p2d
Ru Def2-TZVP 14 40 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -169.6013501270 8.42D-03 3.80D-03 22.8
2 -169.6013515155 1.82D-04 5.32D-05 23.3
Total DFT energy = -169.601351515452
One electron energy = -343.081196348781
Coulomb energy = 150.723225324326
Exchange-Corr. energy = -18.301159655447
Nuclear repulsion energy = 41.057779164449
Numeric. integr. density = 23.000001863859
Total iterative time = 0.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.994415D+01
MO Center= 1.5D+00, 1.1D-13, 1.7D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552629 2 O s 42 0.469586 2 O s
Vector 2 Occ=1.000000D+00 E=-3.542030D+00
MO Center= -1.2D-01, 1.9D-09, 1.8D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.864875 1 Ru s 2 -0.657042 1 Ru s
4 0.435511 1 Ru s 1 0.156177 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.388981D+00
MO Center= -9.7D-02, -2.0D-11, -2.6D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.845656 1 Ru px 10 0.173661 1 Ru px
46 0.047387 2 O s 47 -0.027585 2 O px
50 0.025460 2 O s
Vector 4 Occ=1.000000D+00 E=-2.355808D+00
MO Center= -1.2D-01, -2.7D-09, -2.6D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.626929 1 Ru py 9 0.589134 1 Ru pz
11 0.127456 1 Ru py 12 0.119773 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.355808D+00
MO Center= -1.2D-01, -3.6D-11, -1.5D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.626929 1 Ru pz 8 0.589134 1 Ru py
12 -0.127456 1 Ru pz 11 0.119773 1 Ru py
Vector 6 Occ=1.000000D+00 E=-1.343774D+00
MO Center= 1.4D+00, -2.7D-12, -5.4D-13, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.600127 2 O s 50 0.515102 2 O s
42 -0.204517 2 O s 7 -0.183714 1 Ru px
3 -0.142787 1 Ru s 41 -0.123803 2 O s
23 0.088052 1 Ru d 2 2 0.075373 1 Ru s
51 -0.067654 2 O px 28 0.058510 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.887938D-01
MO Center= 8.6D-01, 6.8D-10, -2.6D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.306926 1 Ru d -2 48 0.304040 2 O py
52 0.245310 2 O py 24 0.219262 1 Ru d -2
44 0.203967 2 O py 22 0.171355 1 Ru d 1
49 -0.169744 2 O pz 53 -0.136955 2 O pz
27 0.122412 1 Ru d 1 45 -0.113873 2 O pz
Vector 8 Occ=1.000000D+00 E=-7.887938D-01
MO Center= 8.6D-01, 1.1D-09, 1.9D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.306926 1 Ru d 1 49 -0.304040 2 O pz
53 -0.245310 2 O pz 27 0.219262 1 Ru d 1
45 -0.203967 2 O pz 19 -0.171355 1 Ru d -2
48 -0.169744 2 O py 52 -0.136955 2 O py
24 -0.122412 1 Ru d -2 44 -0.113873 2 O py
Vector 9 Occ=1.000000D+00 E=-7.579891D-01
MO Center= 1.0D+00, -1.6D-09, -1.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.359918 2 O px 23 -0.304094 1 Ru d 2
51 0.269543 2 O px 43 0.237089 2 O px
28 -0.217586 1 Ru d 2 21 0.175569 1 Ru d 0
50 0.151795 2 O s 46 0.150606 2 O s
3 0.148863 1 Ru s 26 0.125623 1 Ru d 0
Vector 10 Occ=1.000000D+00 E=-6.702233D-01
MO Center= -1.2D-01, -2.2D-11, -3.5D-12, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.591473 1 Ru d -1 25 0.418109 1 Ru d -1
30 0.167826 1 Ru d -1
Vector 11 Occ=1.000000D+00 E=-6.476862D-01
MO Center= -1.2D-01, -3.5D-10, -2.5D-10, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.512967 1 Ru d 0 26 0.355093 1 Ru d 0
23 0.296162 1 Ru d 2 28 0.205013 1 Ru d 2
31 0.155138 1 Ru d 0 33 0.089569 1 Ru d 2
Vector 12 Occ=1.000000D+00 E=-5.903638D-01
MO Center= 4.4D-01, -3.1D-09, -2.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.367069 1 Ru d -2 22 -0.322218 1 Ru d 1
24 0.254496 1 Ru d -2 52 -0.242799 2 O py
48 -0.235929 2 O py 27 -0.223400 1 Ru d 1
53 -0.213132 2 O pz 49 -0.207102 2 O pz
44 -0.161587 2 O py 45 -0.141844 2 O pz
Vector 13 Occ=1.000000D+00 E=-5.903638D-01
MO Center= 4.4D-01, 4.6D-10, 2.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.367069 1 Ru d 1 19 0.322218 1 Ru d -2
27 0.254496 1 Ru d 1 53 0.242799 2 O pz
49 0.235929 2 O pz 24 0.223400 1 Ru d -2
52 -0.213132 2 O py 48 -0.207102 2 O py
45 0.161587 2 O pz 44 -0.141844 2 O py
Vector 14 Occ=0.000000D+00 E=-3.597970D-01
MO Center= 7.6D-02, 1.1D-08, 1.0D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.659634 1 Ru s 3 -0.402660 1 Ru s
23 -0.262034 1 Ru d 2 4 -0.234412 1 Ru s
2 0.219218 1 Ru s 6 0.205943 1 Ru s
28 -0.194720 1 Ru d 2 51 -0.182645 2 O px
47 -0.168110 2 O px 21 0.151285 1 Ru d 0
Vector 15 Occ=0.000000D+00 E=-2.642025D-01
MO Center= -7.9D-01, -9.6D-10, -1.2D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.572470 1 Ru s 6 0.409068 1 Ru s
7 0.291673 1 Ru px 51 0.281789 2 O px
50 -0.231316 2 O s 13 -0.226945 1 Ru px
23 0.223681 1 Ru d 2 47 0.210705 2 O px
33 0.198965 1 Ru d 2 16 -0.196964 1 Ru px
Vector 16 Occ=0.000000D+00 E=-1.707931D-01
MO Center= -2.5D-01, 7.9D-11, 1.1D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.553436 1 Ru py 18 -0.537445 1 Ru pz
14 0.316649 1 Ru py 15 -0.307500 1 Ru pz
8 -0.153015 1 Ru py 9 0.148594 1 Ru pz
56 -0.099685 2 O py 57 0.096805 2 O pz
52 -0.084905 2 O py 53 0.082452 2 O pz
Vector 17 Occ=0.000000D+00 E=-1.707931D-01
MO Center= -2.5D-01, -1.0D-08, -1.1D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.553436 1 Ru pz 17 0.537445 1 Ru py
15 0.316649 1 Ru pz 14 0.307500 1 Ru py
9 -0.153015 1 Ru pz 8 -0.148594 1 Ru py
57 -0.099685 2 O pz 56 -0.096805 2 O py
53 -0.084905 2 O pz 52 -0.082452 2 O py
Vector 18 Occ=0.000000D+00 E=-1.179189D-01
MO Center= 9.5D-01, 1.6D-09, 2.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.381232 1 Ru s 54 -1.319786 2 O s
16 1.248885 1 Ru px 13 0.469876 1 Ru px
50 -0.305366 2 O s 55 0.258535 2 O px
33 0.188078 1 Ru d 2 51 0.159902 2 O px
5 0.151631 1 Ru s 23 0.149005 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-6.952429D-02
MO Center= -1.5D+00, 6.4D-09, 1.2D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.005753 1 Ru s 13 1.205129 1 Ru px
54 -1.203684 2 O s 5 -1.036368 1 Ru s
16 -0.573654 1 Ru px 55 0.572024 2 O px
4 0.302097 1 Ru s 3 0.226093 1 Ru s
2 -0.137961 1 Ru s 10 -0.135485 1 Ru px
Vector 20 Occ=0.000000D+00 E=-7.609550D-03
MO Center= -1.6D-01, -5.0D-09, -1.1D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.395477 1 Ru pz 18 -1.143848 1 Ru pz
14 0.596349 1 Ru py 17 -0.488817 1 Ru py
9 -0.250183 1 Ru pz 12 -0.161120 1 Ru pz
53 -0.119706 2 O pz 8 -0.106914 1 Ru py
11 -0.068854 1 Ru py 22 -0.051981 1 Ru d 1
Vector 21 Occ=0.000000D+00 E=-7.609550D-03
MO Center= -1.6D-01, -1.1D-09, 8.0D-11, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.395477 1 Ru py 17 -1.143848 1 Ru py
15 -0.596349 1 Ru pz 18 0.488817 1 Ru pz
8 -0.250183 1 Ru py 11 -0.161120 1 Ru py
52 -0.119706 2 O py 9 0.106914 1 Ru pz
12 0.068854 1 Ru pz 19 0.051981 1 Ru d -2
Vector 22 Occ=0.000000D+00 E= 3.201504D-02
MO Center= 1.4D+00, -1.6D-10, 2.2D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.334536 2 O pz 56 -0.940227 2 O py
18 -0.499523 1 Ru pz 53 -0.405772 2 O pz
17 0.351931 1 Ru py 52 0.285881 2 O py
15 -0.250062 1 Ru pz 14 0.176177 1 Ru py
45 -0.082588 2 O pz 49 -0.072258 2 O pz
Vector 23 Occ=0.000000D+00 E= 3.201504D-02
MO Center= 1.4D+00, -5.5D-10, -3.8D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.334536 2 O py 57 0.940227 2 O pz
17 -0.499523 1 Ru py 52 -0.405772 2 O py
18 -0.351931 1 Ru pz 53 -0.285881 2 O pz
14 -0.250062 1 Ru py 15 -0.176177 1 Ru pz
44 -0.082588 2 O py 48 -0.072258 2 O py
Vector 24 Occ=0.000000D+00 E= 4.934736D-02
MO Center= 2.5D+00, 3.3D-09, 2.5D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.953179 2 O px 5 1.623104 1 Ru s
51 -0.524386 2 O px 16 -0.406624 1 Ru px
6 -0.389164 1 Ru s 13 0.294710 1 Ru px
54 -0.264473 2 O s 4 -0.146907 1 Ru s
28 -0.141911 1 Ru d 2 23 -0.118644 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 8.403063D-02
MO Center= 9.1D-01, -1.5D-09, -2.2D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.402600 2 O s 6 -1.804579 1 Ru s
16 -1.406015 1 Ru px 50 -1.359643 2 O s
5 -1.170249 1 Ru s 55 -1.123717 2 O px
46 -0.168520 2 O s 23 0.128216 1 Ru d 2
28 0.125015 1 Ru d 2 47 0.103864 2 O px
Vector 26 Occ=0.000000D+00 E= 1.690069D-01
MO Center= -1.1D-01, -3.1D-10, -1.9D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.027281 1 Ru d 0 33 0.593101 1 Ru d 2
26 -0.413009 1 Ru d 0 21 -0.249795 1 Ru d 0
28 -0.238451 1 Ru d 2 23 -0.144219 1 Ru d 2
Vector 27 Occ=0.000000D+00 E= 1.804525D-01
MO Center= -1.1D-01, 2.9D-10, 3.6D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.179010 1 Ru d -1 25 -0.455570 1 Ru d -1
20 -0.296697 1 Ru d -1
Vector 28 Occ=0.000000D+00 E= 1.993299D-01
MO Center= 1.8D-01, 5.3D-10, 3.5D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.787565 2 O s 5 3.738358 1 Ru s
13 2.400364 1 Ru px 55 2.073089 2 O px
33 -0.511178 1 Ru d 2 6 0.447136 1 Ru s
51 0.426869 2 O px 4 -0.397318 1 Ru s
28 0.341890 1 Ru d 2 31 0.295129 1 Ru d 0
Vector 29 Occ=0.000000D+00 E= 2.645973D-01
MO Center= 9.7D-02, -3.7D-10, 1.3D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.151741 1 Ru d 1 29 1.128788 1 Ru d -2
57 0.731334 2 O pz 56 -0.716759 2 O py
15 -0.402428 1 Ru pz 14 0.394408 1 Ru py
27 -0.338899 1 Ru d 1 24 -0.332145 1 Ru d -2
18 -0.242204 1 Ru pz 17 0.237377 1 Ru py
Vector 30 Occ=0.000000D+00 E= 2.645973D-01
MO Center= 9.7D-02, -5.2D-09, -5.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.151741 1 Ru d -2 32 -1.128788 1 Ru d 1
56 -0.731334 2 O py 57 -0.716759 2 O pz
14 0.402428 1 Ru py 15 0.394408 1 Ru pz
24 -0.338899 1 Ru d -2 27 0.332145 1 Ru d 1
17 0.242204 1 Ru py 18 0.237377 1 Ru pz
Vector 31 Occ=0.000000D+00 E= 3.457261D-01
MO Center= 3.0D-01, 5.7D-09, 4.9D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.847735 2 O s 5 -6.802354 1 Ru s
13 -5.474964 1 Ru px 55 -2.692458 2 O px
33 -2.199245 1 Ru d 2 6 -2.101883 1 Ru s
50 1.897806 2 O s 51 -1.292636 2 O px
31 1.269735 1 Ru d 0 4 0.879457 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.516452D-01
MO Center= 1.4D+00, -2.2D-10, 1.0D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.564858 2 O py 53 -0.872916 2 O pz
56 -0.799238 2 O py 48 -0.727766 2 O py
57 0.445834 2 O pz 49 0.405965 2 O pz
17 0.300266 1 Ru py 14 -0.247450 1 Ru py
44 -0.227683 2 O py 18 -0.167495 1 Ru pz
Vector 33 Occ=0.000000D+00 E= 8.516452D-01
MO Center= 1.4D+00, -2.6D-10, -4.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.564858 2 O pz 52 0.872916 2 O py
57 -0.799238 2 O pz 49 -0.727766 2 O pz
56 -0.445834 2 O py 48 -0.405965 2 O py
18 0.300266 1 Ru pz 15 -0.247450 1 Ru pz
45 -0.227683 2 O pz 17 0.167495 1 Ru py
Vector 34 Occ=0.000000D+00 E= 8.936694D-01
MO Center= 2.0D+00, 4.9D-10, 3.0D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.387165 2 O s 5 3.138216 1 Ru s
51 2.856889 2 O px 13 2.525449 1 Ru px
50 -1.091533 2 O s 33 0.828232 1 Ru d 2
47 -0.820244 2 O px 6 0.734546 1 Ru s
31 -0.478180 1 Ru d 0 10 0.422064 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.079862D+00
MO Center= 6.0D-01, 3.9D-09, -1.6D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.491363 1 Ru py 14 -1.135791 1 Ru py
8 -0.909247 1 Ru py 12 -0.587785 1 Ru pz
63 -0.523641 2 O d -2 15 0.447645 1 Ru pz
56 0.382084 2 O py 9 0.358358 1 Ru pz
17 0.249133 1 Ru py 34 0.245359 1 Ru f -3
Vector 36 Occ=0.000000D+00 E= 1.079862D+00
MO Center= 6.0D-01, 3.3D-09, 8.6D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.491363 1 Ru pz 15 -1.135791 1 Ru pz
9 -0.909247 1 Ru pz 11 0.587785 1 Ru py
66 0.523641 2 O d 1 14 -0.447645 1 Ru py
57 0.382084 2 O pz 8 -0.358358 1 Ru py
18 0.249133 1 Ru pz 63 -0.206381 2 O d -2
Vector 37 Occ=0.000000D+00 E= 1.186565D+00
MO Center= -1.3D-01, 5.1D-10, 5.3D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.362580 1 Ru px 50 -2.013739 2 O s
5 1.649321 1 Ru s 10 -1.623596 1 Ru px
7 1.102126 1 Ru px 46 0.998446 2 O s
55 0.728068 2 O px 54 -0.704154 2 O s
28 0.567132 1 Ru d 2 16 -0.533530 1 Ru px
Vector 38 Occ=0.000000D+00 E= 1.227656D+00
MO Center= 1.3D+00, -3.0D-11, -2.3D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.935744 2 O d -1 35 0.319806 1 Ru f -2
30 -0.178733 1 Ru d -1 25 0.081770 1 Ru d -1
20 -0.041021 1 Ru d -1
Vector 39 Occ=0.000000D+00 E= 1.229111D+00
MO Center= 1.3D+00, -2.4D-11, -3.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.813887 2 O d 0 67 0.469898 2 O d 2
38 -0.244125 1 Ru f 1 40 -0.189098 1 Ru f 3
31 -0.155754 1 Ru d 0 33 -0.089924 1 Ru d 2
26 0.076055 1 Ru d 0 28 0.043910 1 Ru d 2
21 -0.040697 1 Ru d 0
Vector 40 Occ=0.000000D+00 E= 1.254943D+00
MO Center= 2.7D-01, 1.9D-08, 3.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.413543 1 Ru pz 9 -0.848048 1 Ru pz
15 -0.788241 1 Ru pz 11 0.759917 1 Ru py
66 -0.483428 2 O d 1 8 -0.455909 1 Ru py
14 -0.423756 1 Ru py 18 0.311611 1 Ru pz
39 -0.295183 1 Ru f 2 63 0.259890 2 O d -2
Vector 41 Occ=0.000000D+00 E= 1.254943D+00
MO Center= 2.7D-01, 1.1D-08, -5.9D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.413543 1 Ru py 8 -0.848048 1 Ru py
14 -0.788241 1 Ru py 12 -0.759917 1 Ru pz
63 0.483428 2 O d -2 9 0.455909 1 Ru pz
15 0.423756 1 Ru pz 34 -0.344352 1 Ru f -3
17 0.311611 1 Ru py 66 0.259890 2 O d 1
Vector 42 Occ=0.000000D+00 E= 1.283107D+00
MO Center= 1.3D+00, -8.2D-09, -8.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.728616 2 O s 54 -2.288629 2 O s
46 -1.365917 2 O s 3 0.859316 1 Ru s
4 -0.803453 1 Ru s 55 0.768289 2 O px
5 0.753371 1 Ru s 67 -0.536109 2 O d 2
6 0.496242 1 Ru s 10 -0.459973 1 Ru px
Vector 43 Occ=0.000000D+00 E= 1.349564D+00
MO Center= 1.5D-02, -2.5D-08, -2.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.732156 1 Ru s 4 -2.655083 1 Ru s
50 -2.415364 2 O s 3 2.379872 1 Ru s
10 1.353339 1 Ru px 51 1.264517 2 O px
13 1.207395 1 Ru px 54 -1.184557 2 O s
46 0.961051 2 O s 2 -0.660589 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.577777D+00
MO Center= -1.2D-01, 1.6D-09, 1.6D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.705691 1 Ru f -1 37 0.536975 1 Ru f 0
39 0.427178 1 Ru f 2 34 0.172493 1 Ru f -3
24 0.037503 1 Ru d -2 27 0.035422 1 Ru d 1
19 -0.027724 1 Ru d -2 22 -0.026186 1 Ru d 1
29 -0.025953 1 Ru d -2
Vector 45 Occ=0.000000D+00 E= 1.577777D+00
MO Center= -1.2D-01, 1.5D-09, 1.5D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.666543 1 Ru f -1 37 -0.568513 1 Ru f 0
39 -0.452267 1 Ru f 2 34 0.162924 1 Ru f -3
27 -0.037503 1 Ru d 1 24 0.035422 1 Ru d -2
22 0.027724 1 Ru d 1 19 -0.026186 1 Ru d -2
32 0.025953 1 Ru d 1
Vector 46 Occ=0.000000D+00 E= 1.594293D+00
MO Center= -1.5D-01, -5.6D-10, -5.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.291438 1 Ru d -1 20 -0.924926 1 Ru d -1
30 -0.625883 1 Ru d -1 35 -0.614661 1 Ru f -2
64 0.201560 2 O d -1
Vector 47 Occ=0.000000D+00 E= 1.609258D+00
MO Center= -1.4D-01, -1.4D-10, -1.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.042463 1 Ru d 0 21 -0.749596 1 Ru d 0
28 0.601866 1 Ru d 2 38 0.530289 1 Ru f 1
31 -0.501308 1 Ru d 0 23 -0.432779 1 Ru d 2
40 0.410760 1 Ru f 3 33 -0.289431 1 Ru d 2
65 0.185660 2 O d 0 67 0.107191 2 O d 2
Vector 48 Occ=0.000000D+00 E= 1.628405D+00
MO Center= 1.2D-01, 1.0D-09, 1.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.064472 1 Ru d -1 20 -0.765903 1 Ru d -1
35 0.722849 1 Ru f -2 30 -0.441595 1 Ru d -1
64 -0.314276 2 O d -1
Vector 49 Occ=0.000000D+00 E= 1.643801D+00
MO Center= 9.8D-02, 1.9D-09, 1.7D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.001641 1 Ru d 0 21 -0.722601 1 Ru d 0
28 0.578298 1 Ru d 2 38 -0.534618 1 Ru f 1
23 -0.417194 1 Ru d 2 31 -0.415640 1 Ru d 0
40 -0.414113 1 Ru f 3 65 -0.253793 2 O d 0
33 -0.239970 1 Ru d 2 67 -0.146528 2 O d 2
Vector 50 Occ=0.000000D+00 E= 1.659871D+00
MO Center= -1.8D-01, -8.6D-09, -8.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.094796 1 Ru d -2 27 -1.090786 1 Ru d 1
19 -0.752591 1 Ru d -2 22 0.749834 1 Ru d 1
29 -0.677988 1 Ru d -2 32 0.675505 1 Ru d 1
34 -0.335092 1 Ru f -3 56 0.272667 2 O py
57 0.271669 2 O pz 39 -0.252931 1 Ru f 2
Vector 51 Occ=0.000000D+00 E= 1.659871D+00
MO Center= -1.8D-01, -3.2D-09, -3.2D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.090786 1 Ru d -2 27 1.094796 1 Ru d 1
19 -0.749834 1 Ru d -2 22 -0.752591 1 Ru d 1
29 -0.675505 1 Ru d -2 32 -0.677988 1 Ru d 1
34 -0.333865 1 Ru f -3 56 0.271669 2 O py
57 -0.272667 2 O pz 39 0.253861 1 Ru f 2
Vector 52 Occ=0.000000D+00 E= 1.767517D+00
MO Center= -3.3D-03, 4.0D-09, 3.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.616116 1 Ru s 54 -3.800021 2 O s
13 3.047328 1 Ru px 4 -2.904549 1 Ru s
3 2.367843 1 Ru s 50 -1.525619 2 O s
55 1.411859 2 O px 33 1.318182 1 Ru d 2
51 0.806715 2 O px 31 -0.761053 1 Ru d 0
Vector 53 Occ=0.000000D+00 E= 1.878986D+00
MO Center= 2.5D-01, -1.4D-09, -1.4D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.180612 1 Ru s 28 -1.124269 1 Ru d 2
3 -0.989042 1 Ru s 23 0.859179 1 Ru d 2
26 0.649097 1 Ru d 0 33 0.541621 1 Ru d 2
46 0.519085 2 O s 5 -0.503513 1 Ru s
21 -0.496047 1 Ru d 0 51 0.491347 2 O px
Vector 54 Occ=0.000000D+00 E= 2.086428D+00
MO Center= 5.8D-01, -1.3D-10, -5.8D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.916027 1 Ru d -2 63 0.736407 2 O d -2
34 0.683655 1 Ru f -3 19 -0.507281 1 Ru d -2
52 -0.461059 2 O py 27 -0.403313 1 Ru d 1
11 0.384455 1 Ru py 66 -0.324229 2 O d 1
39 0.244051 1 Ru f 2 22 0.223348 1 Ru d 1
Vector 55 Occ=0.000000D+00 E= 2.086428D+00
MO Center= 5.8D-01, -2.3D-11, -6.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.916027 1 Ru d 1 66 0.736407 2 O d 1
39 -0.554303 1 Ru f 2 22 -0.507281 1 Ru d 1
53 0.461059 2 O pz 37 0.435401 1 Ru f 0
24 0.403313 1 Ru d -2 12 -0.384455 1 Ru pz
63 0.324229 2 O d -2 34 0.301003 1 Ru f -3
Vector 56 Occ=0.000000D+00 E= 2.849537D+00
MO Center= 1.1D+00, 7.7D-10, 7.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.352510 2 O s 51 -2.732239 2 O px
10 -2.682183 1 Ru px 5 -2.283896 1 Ru s
4 -2.182296 1 Ru s 3 2.093102 1 Ru s
28 -1.261042 1 Ru d 2 67 1.200631 2 O d 2
13 -1.079550 1 Ru px 46 -1.001917 2 O s
Vector 57 Occ=0.000000D+00 E= 4.770459D+00
MO Center= 1.5D+00, -1.2D-11, 5.7D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.365160 2 O py 44 -1.125978 2 O py
52 -0.833512 2 O py 49 -0.726950 2 O pz
45 0.599585 2 O pz 53 0.443847 2 O pz
56 0.320002 2 O py 57 -0.170402 2 O pz
17 -0.099092 1 Ru py 29 0.070377 1 Ru d -2
Vector 58 Occ=0.000000D+00 E= 4.770459D+00
MO Center= 1.5D+00, -2.2D-11, -4.1D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.365160 2 O pz 45 -1.125978 2 O pz
53 -0.833512 2 O pz 48 0.726950 2 O py
44 -0.599585 2 O py 52 -0.443847 2 O py
57 0.320002 2 O pz 56 0.170402 2 O py
18 -0.099092 1 Ru pz 32 -0.070377 1 Ru d 1
Vector 59 Occ=0.000000D+00 E= 5.172778D+00
MO Center= 1.4D+00, 4.5D-11, 4.4D-11, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.678289 2 O px 43 -1.273476 2 O px
54 1.027768 2 O s 10 0.739115 1 Ru px
13 -0.644955 1 Ru px 51 -0.624555 2 O px
3 -0.620944 1 Ru s 4 0.612205 1 Ru s
28 0.573031 1 Ru d 2 5 -0.435407 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.406539D+00
MO Center= 1.5D+00, 4.4D-12, 5.0D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126543 2 O d -1 64 -0.528669 2 O d -1
30 0.046233 1 Ru d -1 35 0.034448 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.406636D+00
MO Center= 1.5D+00, 4.8D-12, 5.4D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975614 2 O d 0 62 0.563271 2 O d 2
65 -0.457856 2 O d 0 67 -0.264343 2 O d 2
31 0.039835 1 Ru d 0 38 -0.027291 1 Ru f 1
Vector 62 Occ=0.000000D+00 E= 6.574989D+00
MO Center= 1.5D+00, -1.3D-12, -7.1D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.976981 2 O d -2 61 0.595738 2 O d 1
63 -0.552041 2 O d -2 66 -0.336621 2 O d 1
24 -0.133190 1 Ru d -2 52 0.124008 2 O py
34 -0.098190 1 Ru f -3 11 -0.096370 1 Ru py
27 -0.081216 1 Ru d 1 53 -0.075617 2 O pz
Vector 63 Occ=0.000000D+00 E= 6.574989D+00
MO Center= 1.5D+00, 2.8D-12, 7.1D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.976981 2 O d 1 58 -0.595738 2 O d -2
66 -0.552041 2 O d 1 63 0.336621 2 O d -2
27 -0.133190 1 Ru d 1 53 -0.124008 2 O pz
12 0.096370 1 Ru pz 24 0.081216 1 Ru d -2
39 0.080181 1 Ru f 2 52 -0.075617 2 O py
Vector 64 Occ=0.000000D+00 E= 6.896749D+00
MO Center= 1.6D+00, -6.2D-12, -6.0D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.399430 1 Ru s 50 -1.189210 2 O s
51 1.071229 2 O px 62 1.029441 2 O d 2
54 -0.943133 2 O s 10 0.938237 1 Ru px
67 -0.897776 2 O d 2 13 0.699360 1 Ru px
4 0.663730 1 Ru s 3 -0.591496 1 Ru s
Vector 65 Occ=0.000000D+00 E= 2.792790D+01
MO Center= -9.8D-02, -3.8D-10, -3.8D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.265678 1 Ru s 3 -2.539243 1 Ru s
4 1.755362 1 Ru s 1 -1.704939 1 Ru s
5 -0.813971 1 Ru s 54 0.636350 2 O s
13 -0.377879 1 Ru px 10 0.314643 1 Ru px
55 -0.308941 2 O px 50 -0.173065 2 O s
Vector 66 Occ=0.000000D+00 E= 4.968521D+01
MO Center= 1.5D+00, -8.6D-14, -8.2D-14, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339797 2 O s 41 2.247025 2 O s
50 -0.516038 2 O s 46 0.326257 2 O s
5 0.271290 1 Ru s 13 0.205299 1 Ru px
51 0.189098 2 O px 10 0.096176 1 Ru px
33 0.086605 1 Ru d 2 31 -0.050001 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.609070D+01
MO Center= -1.2D-01, -2.8D-11, -2.8D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.950875 1 Ru s 2 -1.487535 1 Ru s
3 0.831434 1 Ru s 4 -0.550181 1 Ru s
5 0.258680 1 Ru s 54 -0.199923 2 O s
13 0.119108 1 Ru px 55 0.097057 2 O px
10 -0.092167 1 Ru px 50 0.048300 2 O s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.992586D+01
MO Center= 1.5D+00, 1.2D-13, 1.4D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552934 2 O s 42 0.469737 2 O s
Vector 2 Occ=1.000000D+00 E=-3.461767D+00
MO Center= -1.2D-01, 2.6D-09, 2.6D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.867596 1 Ru s 2 -0.657637 1 Ru s
4 0.434564 1 Ru s 1 0.156166 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.304005D+00
MO Center= -8.8D-02, -2.0D-11, -3.5D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.845162 1 Ru px 10 0.169364 1 Ru px
46 0.048554 2 O s 50 0.037823 2 O s
47 -0.028921 2 O px
Vector 4 Occ=1.000000D+00 E=-2.250836D+00
MO Center= -1.2D-01, 8.1D-11, 1.2D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.612355 1 Ru pz 8 0.608709 1 Ru py
12 -0.120380 1 Ru pz 11 0.119663 1 Ru py
Vector 5 Occ=1.000000D+00 E=-2.250836D+00
MO Center= -1.2D-01, -2.4D-09, -2.4D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.612355 1 Ru py 9 0.608709 1 Ru pz
11 0.120380 1 Ru py 12 0.119663 1 Ru pz
Vector 6 Occ=1.000000D+00 E=-1.271950D+00
MO Center= 1.3D+00, -5.0D-12, -8.6D-12, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.576514 2 O s 50 0.517876 2 O s
7 -0.201850 1 Ru px 42 -0.199355 2 O s
3 -0.148299 1 Ru s 41 -0.121176 2 O s
23 0.090676 1 Ru d 2 2 0.080073 1 Ru s
51 -0.070784 2 O px 28 0.062621 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.206761D-01
MO Center= 1.1D+00, -1.4D-09, -1.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.368011 2 O px 51 0.285228 2 O px
23 -0.277224 1 Ru d 2 43 0.243370 2 O px
28 -0.200989 1 Ru d 2 50 0.171472 2 O s
21 0.160055 1 Ru d 0 3 0.151264 1 Ru s
46 0.149544 2 O s 26 0.116041 1 Ru d 0
Vector 8 Occ=1.000000D+00 E=-6.732851D-01
MO Center= 8.6D-01, -1.8D-10, -1.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.240162 1 Ru d 1 19 0.229507 1 Ru d -2
49 -0.230347 2 O pz 48 0.220127 2 O py
53 -0.215422 2 O pz 52 0.205864 2 O py
27 0.177417 1 Ru d 1 24 0.169545 1 Ru d -2
45 -0.151822 2 O pz 44 0.145086 2 O py
Vector 9 Occ=1.000000D+00 E=-6.732851D-01
MO Center= 8.6D-01, 9.0D-10, 8.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.240162 1 Ru d -2 22 -0.229507 1 Ru d 1
48 0.230347 2 O py 49 0.220127 2 O pz
52 0.215422 2 O py 53 0.205864 2 O pz
24 0.177417 1 Ru d -2 27 -0.169545 1 Ru d 1
44 0.151822 2 O py 45 0.145086 2 O pz
Vector 10 Occ=1.000000D+00 E=-6.019578D-01
MO Center= -1.2D-01, 6.6D-10, 6.6D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.494038 1 Ru d 0 26 0.352029 1 Ru d 0
23 0.285233 1 Ru d 2 28 0.203244 1 Ru d 2
31 0.187805 1 Ru d 0 33 0.108429 1 Ru d 2
Vector 11 Occ=0.000000D+00 E=-3.626123D-01
MO Center= -1.9D-01, 4.3D-09, 4.3D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.545161 1 Ru s 3 -0.329052 1 Ru s
4 -0.305116 1 Ru s 13 -0.285130 1 Ru px
6 0.224712 1 Ru s 33 -0.204481 1 Ru d 2
2 0.197836 1 Ru s 23 -0.197622 1 Ru d 2
54 0.169219 2 O s 51 -0.151793 2 O px
Vector 12 Occ=0.000000D+00 E=-3.552838D-01
MO Center= -1.2D-01, 3.3D-09, 3.4D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.511955 1 Ru d -1 30 0.374926 1 Ru d -1
25 0.346054 1 Ru d -1
Vector 13 Occ=0.000000D+00 E=-3.153036D-01
MO Center= 1.9D-01, -4.5D-10, -1.6D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.358922 1 Ru d 1 53 0.272961 2 O pz
15 0.240257 1 Ru pz 27 0.238995 1 Ru d 1
32 0.231555 1 Ru d 1 19 0.222415 1 Ru d -2
49 0.212590 2 O pz 52 -0.169147 2 O py
14 -0.148881 1 Ru py 24 0.148099 1 Ru d -2
Vector 14 Occ=0.000000D+00 E=-3.153036D-01
MO Center= 1.9D-01, -1.3D-08, -1.2D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.358922 1 Ru d -2 52 -0.272961 2 O py
14 -0.240257 1 Ru py 24 0.238995 1 Ru d -2
29 0.231555 1 Ru d -2 22 -0.222415 1 Ru d 1
48 -0.212590 2 O py 53 -0.169147 2 O pz
15 -0.148881 1 Ru pz 27 -0.148099 1 Ru d 1
Vector 15 Occ=0.000000D+00 E=-2.664500D-01
MO Center= -7.2D-01, 6.2D-09, 6.2D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.440461 1 Ru px 6 -0.270532 1 Ru s
7 -0.265998 1 Ru px 51 -0.258854 2 O px
23 -0.246920 1 Ru d 2 5 -0.237362 1 Ru s
16 0.231085 1 Ru px 33 -0.229120 1 Ru d 2
47 -0.212106 2 O px 28 -0.178012 1 Ru d 2
Vector 16 Occ=0.000000D+00 E=-1.808010D-01
MO Center= -1.1D-01, 1.1D-09, 3.1D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.589377 1 Ru py 17 0.541212 1 Ru py
15 0.252557 1 Ru pz 18 0.231918 1 Ru pz
52 -0.214293 2 O py 19 0.189607 1 Ru d -2
56 -0.189332 2 O py 48 -0.165314 2 O py
8 -0.155512 1 Ru py 24 0.154108 1 Ru d -2
Vector 17 Occ=0.000000D+00 E=-1.808010D-01
MO Center= -1.1D-01, 1.1D-09, -1.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.589377 1 Ru pz 18 0.541212 1 Ru pz
14 -0.252557 1 Ru py 17 -0.231918 1 Ru py
53 -0.214293 2 O pz 22 -0.189607 1 Ru d 1
57 -0.189332 2 O pz 49 -0.165314 2 O pz
9 -0.155512 1 Ru pz 27 -0.154108 1 Ru d 1
Vector 18 Occ=0.000000D+00 E=-1.095051D-01
MO Center= 1.1D+00, -2.7D-09, -3.2D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.449232 1 Ru s 54 -1.363983 2 O s
16 1.165076 1 Ru px 13 0.558072 1 Ru px
50 -0.362282 2 O s 55 0.356082 2 O px
5 0.203965 1 Ru s 33 0.199525 1 Ru d 2
51 0.176005 2 O px 23 0.173425 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-4.699680D-02
MO Center= -1.6D+00, 2.7D-08, 2.4D-08, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.954423 1 Ru s 5 -1.150290 1 Ru s
13 1.124343 1 Ru px 54 -1.105042 2 O s
16 -0.606604 1 Ru px 55 0.521383 2 O px
4 0.354735 1 Ru s 3 0.186921 1 Ru s
10 -0.138154 1 Ru px 2 -0.127604 1 Ru s
Vector 20 Occ=0.000000D+00 E=-9.685085D-03
MO Center= 1.8D-01, -2.5D-08, -1.4D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.293002 1 Ru py 17 -1.045656 1 Ru py
15 0.707908 1 Ru pz 18 -0.572489 1 Ru pz
56 -0.243462 2 O py 11 -0.189416 1 Ru py
8 -0.172168 1 Ru py 57 -0.133294 2 O pz
12 -0.103704 1 Ru pz 29 -0.095279 1 Ru d -2
Vector 21 Occ=0.000000D+00 E=-9.685085D-03
MO Center= 1.8D-01, 2.7D-09, -5.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.293002 1 Ru pz 18 -1.045656 1 Ru pz
14 -0.707908 1 Ru py 17 0.572489 1 Ru py
57 -0.243462 2 O pz 12 -0.189416 1 Ru pz
9 -0.172168 1 Ru pz 56 0.133294 2 O py
11 0.103704 1 Ru py 32 0.095279 1 Ru d 1
Vector 22 Occ=0.000000D+00 E= 3.977443D-02
MO Center= 1.0D+00, -1.6D-09, -6.2D-10, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.450059 2 O py 17 -0.796721 1 Ru py
57 0.547262 2 O pz 52 -0.543124 2 O py
18 -0.300688 1 Ru pz 53 -0.204978 2 O pz
29 0.118515 1 Ru d -2 44 -0.109672 2 O py
48 -0.106625 2 O py 14 0.095267 1 Ru py
Vector 23 Occ=0.000000D+00 E= 3.977443D-02
MO Center= 1.0D+00, 5.0D-11, -1.1D-10, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.450059 2 O pz 18 -0.796721 1 Ru pz
56 -0.547262 2 O py 53 -0.543124 2 O pz
17 0.300688 1 Ru py 52 0.204978 2 O py
32 -0.118515 1 Ru d 1 45 -0.109672 2 O pz
49 -0.106625 2 O pz 15 0.095267 1 Ru pz
Vector 24 Occ=0.000000D+00 E= 5.042586D-02
MO Center= 2.3D+00, -1.9D-09, -1.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.836052 2 O px 5 1.487850 1 Ru s
51 -0.546172 2 O px 6 -0.477571 1 Ru s
16 -0.467092 1 Ru px 13 0.249570 1 Ru px
50 -0.181458 2 O s 28 -0.176638 1 Ru d 2
4 -0.146509 1 Ru s 23 -0.138288 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 8.823835D-02
MO Center= 9.0D-01, -1.3D-09, -1.6D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.265955 2 O s 6 -1.714924 1 Ru s
50 -1.461973 2 O s 16 -1.396235 1 Ru px
55 -1.167333 2 O px 5 -1.112367 1 Ru s
46 -0.155018 2 O s 23 0.126763 1 Ru d 2
28 0.124016 1 Ru d 2 47 0.109299 2 O px
Vector 26 Occ=0.000000D+00 E= 1.179311D-01
MO Center= -1.2D-01, -5.9D-10, -6.9D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.151810 1 Ru d -1 25 -0.574192 1 Ru d -1
20 -0.365727 1 Ru d -1
Vector 27 Occ=0.000000D+00 E= 1.550417D-01
MO Center= -1.2D-01, 5.5D-10, 5.0D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.031024 1 Ru d 0 33 0.595262 1 Ru d 2
26 -0.447589 1 Ru d 0 28 -0.258416 1 Ru d 2
21 -0.253312 1 Ru d 0 23 -0.146250 1 Ru d 2
Vector 28 Occ=0.000000D+00 E= 1.737744D-01
MO Center= 4.8D-02, -3.6D-09, -3.3D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.613927 1 Ru s 54 -2.287844 2 O s
55 1.663343 2 O px 13 1.486155 1 Ru px
33 -0.865380 1 Ru d 2 50 0.516383 2 O s
31 0.499628 1 Ru d 0 16 -0.476222 1 Ru px
28 0.407846 1 Ru d 2 4 -0.273225 1 Ru s
Vector 29 Occ=0.000000D+00 E= 2.373676D-01
MO Center= 2.3D-01, -1.3D-10, -1.1D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.431629 1 Ru d -2 56 -0.988154 2 O py
32 -0.748670 1 Ru d 1 14 0.549008 1 Ru py
57 -0.516755 2 O pz 24 -0.482030 1 Ru d -2
17 0.334361 1 Ru py 15 0.287104 1 Ru pz
27 0.252077 1 Ru d 1 19 -0.234937 1 Ru d -2
Vector 30 Occ=0.000000D+00 E= 2.373676D-01
MO Center= 2.3D-01, -1.1D-10, -2.3D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.431629 1 Ru d 1 57 0.988154 2 O pz
29 0.748670 1 Ru d -2 15 -0.549008 1 Ru pz
56 -0.516755 2 O py 27 -0.482030 1 Ru d 1
18 -0.334361 1 Ru pz 14 0.287104 1 Ru py
24 -0.252077 1 Ru d -2 22 -0.234937 1 Ru d 1
Vector 31 Occ=0.000000D+00 E= 3.179461D-01
MO Center= 5.5D-01, 3.5D-09, 3.4D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.580512 2 O s 5 -7.483095 1 Ru s
13 -5.891527 1 Ru px 55 -3.050152 2 O px
6 -2.243688 1 Ru s 33 -2.112584 1 Ru d 2
50 1.841961 2 O s 51 -1.388723 2 O px
31 1.219701 1 Ru d 0 4 0.969524 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.895911D-01
MO Center= 1.5D+00, -5.8D-09, -5.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.766769 2 O py 56 -0.907147 2 O py
48 -0.870052 2 O py 17 0.334776 1 Ru py
44 -0.263999 2 O py 14 -0.253216 1 Ru py
53 0.166385 2 O pz 11 0.126832 1 Ru py
29 -0.107179 1 Ru d -2 8 -0.104938 1 Ru py
Vector 33 Occ=0.000000D+00 E= 8.895911D-01
MO Center= 1.5D+00, 3.3D-10, -3.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.766769 2 O pz 57 -0.907147 2 O pz
49 -0.870052 2 O pz 18 0.334776 1 Ru pz
45 -0.263999 2 O pz 15 -0.253216 1 Ru pz
52 -0.166385 2 O py 12 0.126832 1 Ru pz
32 0.107179 1 Ru d 1 9 -0.104938 1 Ru pz
Vector 34 Occ=0.000000D+00 E= 8.923507D-01
MO Center= 1.9D+00, 4.9D-09, 3.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.271364 2 O s 5 3.125642 1 Ru s
51 2.874867 2 O px 13 2.532512 1 Ru px
50 -1.225179 2 O s 33 0.832529 1 Ru d 2
47 -0.834195 2 O px 6 0.701360 1 Ru s
31 -0.480661 1 Ru d 0 10 0.411975 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.101875D+00
MO Center= 5.3D-01, 3.1D-09, 2.4D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.304583 1 Ru py 12 1.079278 1 Ru pz
14 -0.954552 1 Ru py 8 -0.803487 1 Ru py
15 -0.789699 1 Ru pz 9 -0.664723 1 Ru pz
63 -0.414884 2 O d -2 66 0.343233 2 O d 1
56 0.297482 2 O py 57 0.246106 2 O pz
Vector 36 Occ=0.000000D+00 E= 1.101875D+00
MO Center= 5.3D-01, -1.0D-09, -4.8D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.304583 1 Ru pz 11 -1.079278 1 Ru py
15 -0.954552 1 Ru pz 9 -0.803487 1 Ru pz
14 0.789699 1 Ru py 8 0.664723 1 Ru py
66 0.414884 2 O d 1 63 0.343233 2 O d -2
57 0.297482 2 O pz 56 -0.246106 2 O py
Vector 37 Occ=0.000000D+00 E= 1.198568D+00
MO Center= -6.7D-02, -8.0D-11, -2.6D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.199656 1 Ru px 50 -2.012647 2 O s
10 -1.585893 1 Ru px 5 1.532555 1 Ru s
7 1.089059 1 Ru px 46 1.032260 2 O s
55 0.681993 2 O px 28 0.581227 1 Ru d 2
16 -0.544436 1 Ru px 54 -0.507684 2 O s
Vector 38 Occ=0.000000D+00 E= 1.253681D+00
MO Center= 1.3D+00, -7.7D-10, -7.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.819928 2 O d 0 67 0.473385 2 O d 2
38 -0.232393 1 Ru f 1 40 -0.180011 1 Ru f 3
31 -0.164221 1 Ru d 0 26 0.099499 1 Ru d 0
33 -0.094813 1 Ru d 2 21 -0.061498 1 Ru d 0
28 0.057446 1 Ru d 2 23 -0.035506 1 Ru d 2
Vector 39 Occ=0.000000D+00 E= 1.256817D+00
MO Center= 1.4D+00, -2.7D-10, -2.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.954621 2 O d -1 35 0.271700 1 Ru f -2
30 -0.181559 1 Ru d -1 25 0.111559 1 Ru d -1
20 -0.072663 1 Ru d -1
Vector 40 Occ=0.000000D+00 E= 1.276350D+00
MO Center= 3.5D-01, 1.2D-08, 1.3D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.101263 1 Ru pz 11 1.005171 1 Ru py
9 -0.663902 1 Ru pz 8 -0.605972 1 Ru py
15 -0.579433 1 Ru pz 14 -0.528874 1 Ru py
66 -0.436232 2 O d 1 63 0.398168 2 O d -2
34 -0.269637 1 Ru f -3 18 0.246014 1 Ru pz
Vector 41 Occ=0.000000D+00 E= 1.276350D+00
MO Center= 3.5D-01, -6.3D-11, -1.5D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.101263 1 Ru py 12 -1.005171 1 Ru pz
8 -0.663902 1 Ru py 9 0.605972 1 Ru pz
14 -0.579433 1 Ru py 15 0.528874 1 Ru pz
63 0.436232 2 O d -2 66 0.398168 2 O d 1
34 -0.295414 1 Ru f -3 17 0.246014 1 Ru py
Vector 42 Occ=0.000000D+00 E= 1.297912D+00
MO Center= 1.3D+00, -5.2D-09, -5.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.645459 2 O s 54 -2.316112 2 O s
46 -1.352001 2 O s 3 0.847430 1 Ru s
5 0.818045 1 Ru s 4 -0.786955 1 Ru s
55 0.757126 2 O px 67 -0.545637 2 O d 2
6 0.495794 1 Ru s 33 -0.428139 1 Ru d 2
Vector 43 Occ=0.000000D+00 E= 1.387405D+00
MO Center= -2.1D-03, -9.4D-09, -9.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.794863 1 Ru s 4 -2.707792 1 Ru s
50 -2.470352 2 O s 3 2.434557 1 Ru s
10 1.405132 1 Ru px 51 1.275444 2 O px
13 1.264472 1 Ru px 54 -1.249270 2 O s
46 0.966494 2 O s 2 -0.676194 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.615102D+00
MO Center= -1.4D-01, 2.4D-09, 2.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.644057 1 Ru d -1 20 -1.211252 1 Ru d -1
30 -0.732197 1 Ru d -1 35 -0.109115 1 Ru f -2
64 -0.035468 2 O d -1
Vector 45 Occ=0.000000D+00 E= 1.643455D+00
MO Center= -1.5D-01, -5.1D-09, -5.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.415597 1 Ru d 0 21 -1.034438 1 Ru d 0
28 0.817295 1 Ru d 2 31 -0.631397 1 Ru d 0
23 -0.597233 1 Ru d 2 33 -0.364537 1 Ru d 2
38 0.137621 1 Ru f 1 40 0.106601 1 Ru f 3
Vector 46 Occ=0.000000D+00 E= 1.655846D+00
MO Center= -1.3D-01, -1.4D-09, 1.2D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.669489 1 Ru f 0 36 -0.542959 1 Ru f -1
39 0.447963 1 Ru f 2 27 -0.208451 1 Ru d 1
34 -0.181164 1 Ru f -3 22 0.148937 1 Ru d 1
24 0.148118 1 Ru d -2 32 0.124432 1 Ru d 1
19 -0.105829 1 Ru d -2 29 -0.088417 1 Ru d -2
Vector 47 Occ=0.000000D+00 E= 1.655846D+00
MO Center= -1.3D-01, 8.0D-09, 5.6D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.764123 1 Ru f -1 37 0.475716 1 Ru f 0
39 0.318307 1 Ru f 2 34 0.254958 1 Ru f -3
24 -0.208451 1 Ru d -2 19 0.148937 1 Ru d -2
27 -0.148118 1 Ru d 1 29 0.124432 1 Ru d -2
22 0.105829 1 Ru d 1 32 0.088417 1 Ru d 1
Vector 48 Occ=0.000000D+00 E= 1.688188D+00
MO Center= 9.3D-02, 5.1D-09, 5.6D-09, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.744104 1 Ru f 1 40 0.576380 1 Ru f 3
65 0.305500 2 O d 0 26 -0.233219 1 Ru d 0
67 0.176381 2 O d 2 21 0.170734 1 Ru d 0
28 -0.134649 1 Ru d 2 23 0.098573 1 Ru d 2
31 0.061968 1 Ru d 0 33 0.035777 1 Ru d 2
Vector 49 Occ=0.000000D+00 E= 1.696361D+00
MO Center= -1.6D-01, -4.3D-09, -4.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.106423 1 Ru d 1 24 1.055649 1 Ru d -2
22 -0.771269 1 Ru d 1 19 -0.735875 1 Ru d -2
32 -0.651216 1 Ru d 1 29 -0.621332 1 Ru d -2
39 0.339336 1 Ru f 2 34 -0.285309 1 Ru f -3
57 -0.267520 2 O pz 56 0.255243 2 O py
Vector 50 Occ=0.000000D+00 E= 1.696361D+00
MO Center= -1.6D-01, -9.3D-09, -9.4D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.106423 1 Ru d -2 27 -1.055649 1 Ru d 1
19 -0.771269 1 Ru d -2 22 0.735875 1 Ru d 1
29 -0.651216 1 Ru d -2 32 0.621332 1 Ru d 1
39 -0.323764 1 Ru f 2 34 -0.299032 1 Ru f -3
56 0.267520 2 O py 57 0.255243 2 O pz
Vector 51 Occ=0.000000D+00 E= 1.711294D+00
MO Center= 5.7D-02, 4.3D-09, 4.4D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.957547 1 Ru f -2 64 -0.329421 2 O d -1
25 0.158541 1 Ru d -1 20 -0.115678 1 Ru d -1
30 -0.027103 1 Ru d -1
Vector 52 Occ=0.000000D+00 E= 1.794817D+00
MO Center= 1.1D-02, 3.0D-09, 3.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.300011 1 Ru s 54 -3.669728 2 O s
13 2.904578 1 Ru px 4 -2.641918 1 Ru s
3 2.166623 1 Ru s 50 -1.438235 2 O s
33 1.325963 1 Ru d 2 55 1.323695 2 O px
28 -0.849704 1 Ru d 2 51 0.800085 2 O px
Vector 53 Occ=0.000000D+00 E= 1.898928D+00
MO Center= 2.6D-01, 9.6D-11, 8.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.534315 1 Ru s 3 -1.276365 1 Ru s
5 -1.083720 1 Ru s 28 -0.988966 1 Ru d 2
23 0.773000 1 Ru d 2 26 0.570980 1 Ru d 0
46 0.485458 2 O s 21 -0.446292 1 Ru d 0
55 -0.446004 2 O px 54 0.407565 2 O s
Vector 54 Occ=0.000000D+00 E= 2.120959D+00
MO Center= 5.6D-01, -3.9D-11, -3.8D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.727772 1 Ru d -2 27 -0.613188 1 Ru d 1
63 0.608987 2 O d -2 34 0.584959 1 Ru f -3
66 -0.513106 2 O d 1 19 -0.403327 1 Ru d -2
39 0.405102 1 Ru f 2 52 -0.381105 2 O py
22 0.339825 1 Ru d 1 11 0.327721 1 Ru py
Vector 55 Occ=0.000000D+00 E= 2.120959D+00
MO Center= 5.6D-01, -3.3D-10, -3.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.727772 1 Ru d 1 24 0.613188 1 Ru d -2
66 0.608987 2 O d 1 63 0.513106 2 O d -2
34 0.492861 1 Ru f -3 39 -0.480802 1 Ru f 2
22 -0.403327 1 Ru d 1 53 0.381105 2 O pz
37 0.367494 1 Ru f 0 19 -0.339825 1 Ru d -2
Vector 56 Occ=0.000000D+00 E= 2.859421D+00
MO Center= 1.0D+00, 6.7D-10, 6.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.352825 2 O s 51 -2.725239 2 O px
10 -2.676598 1 Ru px 5 -2.269666 1 Ru s
4 -2.206382 1 Ru s 3 2.119240 1 Ru s
28 -1.250578 1 Ru d 2 67 1.200868 2 O d 2
13 -1.076302 1 Ru px 46 -1.009144 2 O s
Vector 57 Occ=0.000000D+00 E= 4.816284D+00
MO Center= 1.5D+00, -4.9D-11, 1.5D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.445132 2 O py 44 -1.205629 2 O py
52 -0.876813 2 O py 49 -0.517709 2 O pz
45 0.431909 2 O pz 56 0.338249 2 O py
53 0.314112 2 O pz 57 -0.121175 2 O pz
17 -0.104726 1 Ru py 29 0.072674 1 Ru d -2
Vector 58 Occ=0.000000D+00 E= 4.816284D+00
MO Center= 1.5D+00, -3.7D-11, -9.9D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.445132 2 O pz 45 -1.205629 2 O pz
53 -0.876813 2 O pz 48 0.517709 2 O py
44 -0.431909 2 O py 57 0.338249 2 O pz
52 -0.314112 2 O py 56 0.121175 2 O py
18 -0.104726 1 Ru pz 32 -0.072674 1 Ru d 1
Vector 59 Occ=0.000000D+00 E= 5.176749D+00
MO Center= 1.4D+00, 6.7D-11, 6.5D-11, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.675021 2 O px 43 -1.274734 2 O px
54 1.023763 2 O s 10 0.729842 1 Ru px
13 -0.637531 1 Ru px 51 -0.624290 2 O px
3 -0.617884 1 Ru s 4 0.607195 1 Ru s
28 0.565499 1 Ru d 2 5 -0.432118 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.497463D+00
MO Center= 1.5D+00, 1.3D-11, 1.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126554 2 O d -1 64 -0.523173 2 O d -1
30 0.044761 1 Ru d -1 35 0.034112 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.497483D+00
MO Center= 1.5D+00, 1.2D-11, 1.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975626 2 O d 0 62 0.563278 2 O d 2
65 -0.453138 2 O d 0 67 -0.261620 2 O d 2
31 0.039189 1 Ru d 0 38 -0.027020 1 Ru f 1
Vector 62 Occ=0.000000D+00 E= 6.610793D+00
MO Center= 1.5D+00, -6.3D-12, -6.0D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.897981 2 O d -2 61 -0.709369 2 O d 1
63 -0.504458 2 O d -2 66 0.398502 2 O d 1
24 -0.122406 1 Ru d -2 52 0.109715 2 O py
27 0.096696 1 Ru d 1 34 -0.089853 1 Ru f -3
11 -0.088503 1 Ru py 53 0.086670 2 O pz
Vector 63 Occ=0.000000D+00 E= 6.610793D+00
MO Center= 1.5D+00, -1.2D-11, -1.0D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.897981 2 O d 1 58 0.709369 2 O d -2
66 -0.504458 2 O d 1 63 -0.398502 2 O d -2
27 -0.122406 1 Ru d 1 53 -0.109715 2 O pz
24 -0.096696 1 Ru d -2 12 0.088503 1 Ru pz
52 0.086670 2 O py 39 0.073371 1 Ru f 2
Vector 64 Occ=0.000000D+00 E= 6.930541D+00
MO Center= 1.5D+00, -4.2D-12, -3.6D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.383090 1 Ru s 50 -1.166113 2 O s
51 1.055934 2 O px 62 1.029417 2 O d 2
54 -0.936774 2 O s 10 0.929788 1 Ru px
67 -0.891825 2 O d 2 13 0.689050 1 Ru px
4 0.659933 1 Ru s 60 -0.594334 2 O d 0
Vector 65 Occ=0.000000D+00 E= 2.789791D+01
MO Center= -9.8D-02, -3.3D-10, -3.2D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.265761 1 Ru s 3 -2.540916 1 Ru s
4 1.756659 1 Ru s 1 -1.704317 1 Ru s
5 -0.814196 1 Ru s 54 0.636711 2 O s
13 -0.378058 1 Ru px 10 0.314532 1 Ru px
55 -0.309122 2 O px 50 -0.173161 2 O s
Vector 66 Occ=0.000000D+00 E= 4.967000D+01
MO Center= 1.5D+00, 3.0D-14, 3.4D-14, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339865 2 O s 41 2.246968 2 O s
50 -0.516039 2 O s 46 0.326427 2 O s
5 0.271126 1 Ru s 13 0.205136 1 Ru px
51 0.189023 2 O px 10 0.096242 1 Ru px
33 0.086526 1 Ru d 2 31 -0.049956 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.608250D+01
MO Center= -1.2D-01, -2.4D-11, -2.4D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.951548 1 Ru s 2 -1.488822 1 Ru s
3 0.832450 1 Ru s 4 -0.550908 1 Ru s
5 0.258999 1 Ru s 54 -0.200191 2 O s
13 0.119262 1 Ru px 55 0.097187 2 O px
10 -0.092262 1 Ru px 50 0.048366 2 O s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.227024 0.000000 0.000000 0.000066 0.000000 0.000000
2 O 2.890534 0.000000 0.000000 -0.000066 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.46 |
----------------------------------------
| WALL | 0.00 | 0.46 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -169.60135152 -6.1D-05 0.00007 0.00007 0.00423 0.00733 24.0
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.64974 -0.00007
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 27 5s4p2d
Ru Def2-TZVP 14 40 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -169.6013515170 3.83D-04 1.54D-04 24.2
Total DFT energy = -169.601351516977
One electron energy = -343.078317542491
Coulomb energy = 150.721838970155
Exchange-Corr. energy = -18.301122754017
Nuclear repulsion energy = 41.056249809376
Numeric. integr. density = 23.000001859120
Total iterative time = 0.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.994413D+01
MO Center= 1.5D+00, 1.1D-13, 1.7D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552629 2 O s 42 0.469586 2 O s
Vector 2 Occ=1.000000D+00 E=-3.542032D+00
MO Center= -1.2D-01, 1.9D-09, 1.8D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.864876 1 Ru s 2 -0.657043 1 Ru s
4 0.435511 1 Ru s 1 0.156177 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.388975D+00
MO Center= -9.7D-02, -2.0D-11, -2.6D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.845662 1 Ru px 10 0.173661 1 Ru px
46 0.047379 2 O s 47 -0.027581 2 O px
50 0.025454 2 O s
Vector 4 Occ=1.000000D+00 E=-2.355811D+00
MO Center= -1.2D-01, -2.7D-09, -2.6D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.626930 1 Ru py 9 0.589133 1 Ru pz
11 0.127456 1 Ru py 12 0.119772 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.355811D+00
MO Center= -1.2D-01, -3.6D-11, -1.5D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.626930 1 Ru pz 8 0.589133 1 Ru py
12 -0.127456 1 Ru pz 11 0.119772 1 Ru py
Vector 6 Occ=1.000000D+00 E=-1.343757D+00
MO Center= 1.4D+00, -2.7D-12, -5.9D-13, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.600129 2 O s 50 0.515104 2 O s
42 -0.204517 2 O s 7 -0.183684 1 Ru px
3 -0.142768 1 Ru s 41 -0.123803 2 O s
23 0.088046 1 Ru d 2 2 0.075360 1 Ru s
51 -0.067649 2 O px 28 0.058506 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.887719D-01
MO Center= 8.6D-01, 6.6D-10, -2.6D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.306028 1 Ru d -2 48 0.303130 2 O py
52 0.244574 2 O py 24 0.218620 1 Ru d -2
44 0.203356 2 O py 22 0.172988 1 Ru d 1
49 -0.171350 2 O pz 53 -0.138250 2 O pz
27 0.123579 1 Ru d 1 45 -0.114951 2 O pz
Vector 8 Occ=1.000000D+00 E=-7.887719D-01
MO Center= 8.6D-01, 1.1D-09, 1.9D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.306028 1 Ru d 1 49 -0.303130 2 O pz
53 -0.244574 2 O pz 27 0.218620 1 Ru d 1
45 -0.203356 2 O pz 19 -0.172988 1 Ru d -2
48 -0.171350 2 O py 52 -0.138250 2 O py
24 -0.123579 1 Ru d -2 44 -0.114951 2 O py
Vector 9 Occ=1.000000D+00 E=-7.579719D-01
MO Center= 1.0D+00, -1.6D-09, -1.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.359919 2 O px 23 -0.304095 1 Ru d 2
51 0.269545 2 O px 43 0.237089 2 O px
28 -0.217587 1 Ru d 2 21 0.175570 1 Ru d 0
50 0.151783 2 O s 46 0.150592 2 O s
3 0.148856 1 Ru s 26 0.125624 1 Ru d 0
Vector 10 Occ=1.000000D+00 E=-6.702256D-01
MO Center= -1.2D-01, -2.2D-11, -3.5D-12, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.591474 1 Ru d -1 25 0.418109 1 Ru d -1
30 0.167826 1 Ru d -1
Vector 11 Occ=1.000000D+00 E=-6.476885D-01
MO Center= -1.2D-01, -3.5D-10, -2.5D-10, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.512967 1 Ru d 0 26 0.355093 1 Ru d 0
23 0.296162 1 Ru d 2 28 0.205013 1 Ru d 2
31 0.155138 1 Ru d 0 33 0.089569 1 Ru d 2
Vector 12 Occ=1.000000D+00 E=-5.903712D-01
MO Center= 4.4D-01, -3.1D-09, -2.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.366795 1 Ru d -2 22 -0.322508 1 Ru d 1
24 0.254306 1 Ru d -2 52 -0.242628 2 O py
48 -0.235765 2 O py 27 -0.223601 1 Ru d 1
53 -0.213333 2 O pz 49 -0.207298 2 O pz
44 -0.161475 2 O py 45 -0.141978 2 O pz
Vector 13 Occ=1.000000D+00 E=-5.903712D-01
MO Center= 4.4D-01, 4.5D-10, 2.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.366795 1 Ru d 1 19 0.322508 1 Ru d -2
27 0.254306 1 Ru d 1 53 0.242628 2 O pz
49 0.235765 2 O pz 24 0.223601 1 Ru d -2
52 -0.213333 2 O py 48 -0.207298 2 O py
45 0.161475 2 O pz 44 -0.141978 2 O py
Vector 14 Occ=0.000000D+00 E=-3.598025D-01
MO Center= 7.7D-02, 1.1D-08, 1.0D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.659600 1 Ru s 3 -0.402649 1 Ru s
23 -0.262053 1 Ru d 2 4 -0.234394 1 Ru s
2 0.219210 1 Ru s 6 0.205921 1 Ru s
28 -0.194732 1 Ru d 2 51 -0.182658 2 O px
47 -0.168123 2 O px 21 0.151296 1 Ru d 0
Vector 15 Occ=0.000000D+00 E=-2.642131D-01
MO Center= -7.9D-01, -9.6D-10, -1.2D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.572487 1 Ru s 6 0.409060 1 Ru s
7 0.291661 1 Ru px 51 0.281777 2 O px
50 -0.231299 2 O s 13 -0.226959 1 Ru px
23 0.223676 1 Ru d 2 47 0.210698 2 O px
33 0.198948 1 Ru d 2 16 -0.196939 1 Ru px
Vector 16 Occ=0.000000D+00 E=-1.707951D-01
MO Center= -2.5D-01, 7.5D-11, 1.1D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.553646 1 Ru py 18 -0.537210 1 Ru pz
14 0.316778 1 Ru py 15 -0.307374 1 Ru pz
8 -0.153080 1 Ru py 9 0.148535 1 Ru pz
56 -0.099721 2 O py 57 0.096761 2 O pz
52 -0.084933 2 O py 53 0.082412 2 O pz
Vector 17 Occ=0.000000D+00 E=-1.707951D-01
MO Center= -2.5D-01, -1.0D-08, -1.1D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.553646 1 Ru pz 17 0.537210 1 Ru py
15 0.316778 1 Ru pz 14 0.307374 1 Ru py
9 -0.153080 1 Ru pz 8 -0.148535 1 Ru py
57 -0.099721 2 O pz 56 -0.096761 2 O py
53 -0.084933 2 O pz 52 -0.082412 2 O py
Vector 18 Occ=0.000000D+00 E=-1.179205D-01
MO Center= 9.5D-01, 1.6D-09, 2.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.381133 1 Ru s 54 -1.319672 2 O s
16 1.248902 1 Ru px 13 0.469825 1 Ru px
50 -0.305341 2 O s 55 0.258496 2 O px
33 0.188058 1 Ru d 2 51 0.159902 2 O px
5 0.151594 1 Ru s 23 0.149006 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-6.952632D-02
MO Center= -1.5D+00, 6.4D-09, 1.2D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.005791 1 Ru s 13 1.205058 1 Ru px
54 -1.203585 2 O s 5 -1.036503 1 Ru s
16 -0.573603 1 Ru px 55 0.571996 2 O px
4 0.302112 1 Ru s 3 0.226099 1 Ru s
2 -0.137965 1 Ru s 10 -0.135475 1 Ru px
Vector 20 Occ=0.000000D+00 E=-7.611046D-03
MO Center= -1.6D-01, -5.0D-09, -1.1D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.395385 1 Ru pz 18 -1.143791 1 Ru pz
14 0.596533 1 Ru py 17 -0.488975 1 Ru py
9 -0.250169 1 Ru pz 12 -0.161109 1 Ru pz
53 -0.119687 2 O pz 8 -0.106948 1 Ru py
11 -0.068875 1 Ru py 22 -0.051974 1 Ru d 1
Vector 21 Occ=0.000000D+00 E=-7.611045D-03
MO Center= -1.6D-01, -1.1D-09, 7.9D-11, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.395385 1 Ru py 17 -1.143791 1 Ru py
15 -0.596533 1 Ru pz 18 0.488975 1 Ru pz
8 -0.250169 1 Ru py 11 -0.161109 1 Ru py
52 -0.119687 2 O py 9 0.106948 1 Ru pz
12 0.068875 1 Ru pz 19 0.051974 1 Ru d -2
Vector 22 Occ=0.000000D+00 E= 3.201792D-02
MO Center= 1.4D+00, -1.6D-10, 2.2D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.342383 2 O pz 56 -0.928942 2 O py
18 -0.502454 1 Ru pz 53 -0.408172 2 O pz
17 0.347703 1 Ru py 52 0.282459 2 O py
15 -0.251510 1 Ru pz 14 0.174047 1 Ru py
45 -0.083076 2 O pz 49 -0.072683 2 O pz
Vector 23 Occ=0.000000D+00 E= 3.201792D-02
MO Center= 1.4D+00, -5.5D-10, -3.7D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.342383 2 O py 57 0.928942 2 O pz
17 -0.502454 1 Ru py 52 -0.408172 2 O py
18 -0.347703 1 Ru pz 53 -0.282459 2 O pz
14 -0.251510 1 Ru py 15 -0.174047 1 Ru pz
44 -0.083076 2 O py 48 -0.072683 2 O py
Vector 24 Occ=0.000000D+00 E= 4.934695D-02
MO Center= 2.5D+00, 3.3D-09, 2.5D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.953121 2 O px 5 1.622981 1 Ru s
51 -0.524377 2 O px 16 -0.406509 1 Ru px
6 -0.389067 1 Ru s 13 0.294659 1 Ru px
54 -0.264516 2 O s 4 -0.146880 1 Ru s
28 -0.141914 1 Ru d 2 23 -0.118648 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 8.402836D-02
MO Center= 9.1D-01, -1.5D-09, -2.2D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.402150 2 O s 6 -1.804536 1 Ru s
16 -1.406062 1 Ru px 50 -1.359653 2 O s
5 -1.169737 1 Ru s 55 -1.123467 2 O px
46 -0.168511 2 O s 23 0.128212 1 Ru d 2
28 0.125011 1 Ru d 2 47 0.103859 2 O px
Vector 26 Occ=0.000000D+00 E= 1.690063D-01
MO Center= -1.1D-01, -3.1D-10, -1.9D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.027281 1 Ru d 0 33 0.593101 1 Ru d 2
26 -0.413009 1 Ru d 0 21 -0.249795 1 Ru d 0
28 -0.238451 1 Ru d 2 23 -0.144219 1 Ru d 2
Vector 27 Occ=0.000000D+00 E= 1.804521D-01
MO Center= -1.1D-01, 2.9D-10, 3.6D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.179010 1 Ru d -1 25 -0.455570 1 Ru d -1
20 -0.296697 1 Ru d -1
Vector 28 Occ=0.000000D+00 E= 1.993175D-01
MO Center= 1.8D-01, 5.3D-10, 3.4D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.787561 2 O s 5 3.738121 1 Ru s
13 2.400335 1 Ru px 55 2.073121 2 O px
33 -0.511132 1 Ru d 2 6 0.447222 1 Ru s
51 0.426778 2 O px 4 -0.397316 1 Ru s
28 0.341846 1 Ru d 2 31 0.295102 1 Ru d 0
Vector 29 Occ=0.000000D+00 E= 2.645946D-01
MO Center= 9.7D-02, -1.6D-09, 8.5D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.335965 1 Ru d -2 32 0.903191 1 Ru d 1
56 -0.848289 2 O py 57 0.573493 2 O pz
14 0.466755 1 Ru py 24 -0.393119 1 Ru d -2
15 -0.315554 1 Ru pz 17 0.280943 1 Ru py
27 -0.265771 1 Ru d 1 52 -0.229825 2 O py
Vector 30 Occ=0.000000D+00 E= 2.645946D-01
MO Center= 9.7D-02, -4.0D-09, -5.8D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.335965 1 Ru d 1 29 -0.903191 1 Ru d -2
57 0.848289 2 O pz 56 0.573493 2 O py
15 -0.466755 1 Ru pz 27 -0.393119 1 Ru d 1
14 -0.315554 1 Ru py 18 -0.280943 1 Ru pz
24 0.265771 1 Ru d -2 53 0.229825 2 O pz
Vector 31 Occ=0.000000D+00 E= 3.457303D-01
MO Center= 3.0D-01, 5.7D-09, 4.9D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.846957 2 O s 5 -6.801405 1 Ru s
13 -5.474527 1 Ru px 55 -2.692230 2 O px
33 -2.199221 1 Ru d 2 6 -2.101801 1 Ru s
50 1.897507 2 O s 51 -1.292591 2 O px
31 1.269721 1 Ru d 0 4 0.879415 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.516487D-01
MO Center= 1.4D+00, -2.2D-10, 1.0D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.565219 2 O py 53 -0.872193 2 O pz
56 -0.799414 2 O py 48 -0.727945 2 O py
57 0.445460 2 O pz 49 0.405636 2 O pz
17 0.300334 1 Ru py 14 -0.247525 1 Ru py
44 -0.227741 2 O py 18 -0.167356 1 Ru pz
Vector 33 Occ=0.000000D+00 E= 8.516487D-01
MO Center= 1.4D+00, -2.6D-10, -4.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.565219 2 O pz 52 0.872193 2 O py
57 -0.799414 2 O pz 49 -0.727945 2 O pz
56 -0.445460 2 O py 48 -0.405636 2 O py
18 0.300334 1 Ru pz 15 -0.247525 1 Ru pz
45 -0.227741 2 O pz 17 0.167356 1 Ru py
Vector 34 Occ=0.000000D+00 E= 8.936821D-01
MO Center= 2.0D+00, 4.9D-10, 3.0D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.386576 2 O s 5 3.137534 1 Ru s
51 2.856708 2 O px 13 2.525078 1 Ru px
50 -1.091168 2 O s 33 0.828127 1 Ru d 2
47 -0.820257 2 O px 6 0.734443 1 Ru s
31 -0.478120 1 Ru d 0 10 0.421923 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.079870D+00
MO Center= 6.0D-01, 3.9D-09, -1.6D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.496383 1 Ru py 14 -1.139595 1 Ru py
8 -0.912298 1 Ru py 12 -0.575021 1 Ru pz
63 -0.525379 2 O d -2 15 0.437916 1 Ru pz
56 0.383378 2 O py 9 0.350572 1 Ru pz
17 0.249967 1 Ru py 34 0.246169 1 Ru f -3
Vector 36 Occ=0.000000D+00 E= 1.079870D+00
MO Center= 6.0D-01, 3.2D-09, 8.6D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.496383 1 Ru pz 15 -1.139595 1 Ru pz
9 -0.912298 1 Ru pz 11 0.575021 1 Ru py
66 0.525379 2 O d 1 14 -0.437916 1 Ru py
57 0.383378 2 O pz 8 -0.350572 1 Ru py
18 0.249967 1 Ru pz 63 -0.201889 2 O d -2
Vector 37 Occ=0.000000D+00 E= 1.186542D+00
MO Center= -1.3D-01, 5.1D-10, 5.3D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.362566 1 Ru px 50 -2.013270 2 O s
5 1.649415 1 Ru s 10 -1.623680 1 Ru px
7 1.102161 1 Ru px 46 0.998253 2 O s
55 0.728187 2 O px 54 -0.704450 2 O s
28 0.567120 1 Ru d 2 16 -0.533479 1 Ru px
Vector 38 Occ=0.000000D+00 E= 1.227679D+00
MO Center= 1.3D+00, -3.0D-11, -2.3D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.935756 2 O d -1 35 0.319785 1 Ru f -2
30 -0.178721 1 Ru d -1 25 0.081758 1 Ru d -1
20 -0.041006 1 Ru d -1
Vector 39 Occ=0.000000D+00 E= 1.229134D+00
MO Center= 1.3D+00, -2.4D-11, -3.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.813898 2 O d 0 67 0.469904 2 O d 2
38 -0.244107 1 Ru f 1 40 -0.189085 1 Ru f 3
31 -0.155744 1 Ru d 0 33 -0.089919 1 Ru d 2
26 0.076046 1 Ru d 0 28 0.043905 1 Ru d 2
21 -0.040685 1 Ru d 0
Vector 40 Occ=0.000000D+00 E= 1.254936D+00
MO Center= 2.7D-01, 1.9D-08, 3.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.412540 1 Ru pz 9 -0.847456 1 Ru pz
15 -0.787674 1 Ru pz 11 0.761676 1 Ru py
66 -0.483116 2 O d 1 8 -0.456969 1 Ru py
14 -0.424733 1 Ru py 18 0.311406 1 Ru pz
39 -0.294977 1 Ru f 2 63 0.260508 2 O d -2
Vector 41 Occ=0.000000D+00 E= 1.254936D+00
MO Center= 2.7D-01, 1.1D-08, -5.9D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.412540 1 Ru py 8 -0.847456 1 Ru py
14 -0.787674 1 Ru py 12 -0.761676 1 Ru pz
63 0.483116 2 O d -2 9 0.456969 1 Ru pz
15 0.424733 1 Ru pz 34 -0.344111 1 Ru f -3
17 0.311406 1 Ru py 66 0.260508 2 O d 1
Vector 42 Occ=0.000000D+00 E= 1.283102D+00
MO Center= 1.3D+00, -8.2D-09, -8.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.729011 2 O s 54 -2.288730 2 O s
46 -1.366161 2 O s 3 0.859167 1 Ru s
4 -0.803309 1 Ru s 55 0.768229 2 O px
5 0.753109 1 Ru s 67 -0.536045 2 O d 2
6 0.496345 1 Ru s 10 -0.459808 1 Ru px
Vector 43 Occ=0.000000D+00 E= 1.349561D+00
MO Center= 1.5D-02, -2.5D-08, -2.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.731537 1 Ru s 4 -2.655244 1 Ru s
50 -2.414659 2 O s 3 2.380021 1 Ru s
10 1.353206 1 Ru px 51 1.264275 2 O px
13 1.206963 1 Ru px 54 -1.184293 2 O s
46 0.960858 2 O s 2 -0.660624 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.577774D+00
MO Center= -1.2D-01, 1.6D-09, 1.6D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.705713 1 Ru f -1 37 0.536955 1 Ru f 0
39 0.427165 1 Ru f 2 34 0.172496 1 Ru f -3
24 0.037507 1 Ru d -2 27 0.035424 1 Ru d 1
19 -0.027727 1 Ru d -2 22 -0.026187 1 Ru d 1
29 -0.025956 1 Ru d -2
Vector 45 Occ=0.000000D+00 E= 1.577774D+00
MO Center= -1.2D-01, 1.5D-09, 1.5D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.666520 1 Ru f -1 37 -0.568529 1 Ru f 0
39 -0.452283 1 Ru f 2 34 0.162916 1 Ru f -3
27 -0.037507 1 Ru d 1 24 0.035424 1 Ru d -2
22 0.027727 1 Ru d 1 19 -0.026187 1 Ru d -2
32 0.025956 1 Ru d 1
Vector 46 Occ=0.000000D+00 E= 1.594289D+00
MO Center= -1.5D-01, -5.6D-10, -5.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.291266 1 Ru d -1 20 -0.924801 1 Ru d -1
30 -0.625809 1 Ru d -1 35 -0.614780 1 Ru f -2
64 0.201602 2 O d -1
Vector 47 Occ=0.000000D+00 E= 1.609252D+00
MO Center= -1.4D-01, -1.4D-10, -1.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.042287 1 Ru d 0 21 -0.749467 1 Ru d 0
28 0.601765 1 Ru d 2 38 0.530385 1 Ru f 1
31 -0.501232 1 Ru d 0 23 -0.432705 1 Ru d 2
40 0.410834 1 Ru f 3 33 -0.289386 1 Ru d 2
65 0.185694 2 O d 0 67 0.107211 2 O d 2
Vector 48 Occ=0.000000D+00 E= 1.628390D+00
MO Center= 1.2D-01, 1.0D-09, 1.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.064682 1 Ru d -1 20 -0.766055 1 Ru d -1
35 0.722756 1 Ru f -2 30 -0.441706 1 Ru d -1
64 -0.314206 2 O d -1
Vector 49 Occ=0.000000D+00 E= 1.643787D+00
MO Center= 9.7D-02, 1.9D-09, 1.7D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.001826 1 Ru d 0 21 -0.722735 1 Ru d 0
28 0.578404 1 Ru d 2 38 -0.534529 1 Ru f 1
23 -0.417271 1 Ru d 2 31 -0.415736 1 Ru d 0
40 -0.414045 1 Ru f 3 65 -0.253728 2 O d 0
33 -0.240025 1 Ru d 2 67 -0.146490 2 O d 2
Vector 50 Occ=0.000000D+00 E= 1.659865D+00
MO Center= -1.8D-01, -8.9D-09, -8.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.130640 1 Ru d -2 27 -1.053541 1 Ru d 1
19 -0.777231 1 Ru d -2 22 0.724232 1 Ru d 1
29 -0.700179 1 Ru d -2 32 0.652434 1 Ru d 1
34 -0.346092 1 Ru f -3 56 0.281576 2 O py
57 0.262375 2 O pz 39 -0.244314 1 Ru f 2
Vector 51 Occ=0.000000D+00 E= 1.659865D+00
MO Center= -1.8D-01, -2.9D-09, -3.5D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.130640 1 Ru d 1 24 1.053541 1 Ru d -2
22 -0.777231 1 Ru d 1 19 -0.724232 1 Ru d -2
32 -0.700179 1 Ru d 1 29 -0.652434 1 Ru d -2
34 -0.322492 1 Ru f -3 57 -0.281576 2 O pz
39 0.262193 1 Ru f 2 56 0.262375 2 O py
Vector 52 Occ=0.000000D+00 E= 1.767520D+00
MO Center= -3.3D-03, 4.0D-09, 3.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.615608 1 Ru s 54 -3.799601 2 O s
13 3.047131 1 Ru px 4 -2.904534 1 Ru s
3 2.367831 1 Ru s 50 -1.525433 2 O s
55 1.411736 2 O px 33 1.318161 1 Ru d 2
51 0.806687 2 O px 31 -0.761041 1 Ru d 0
Vector 53 Occ=0.000000D+00 E= 1.878907D+00
MO Center= 2.5D-01, -1.4D-09, -1.4D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.180816 1 Ru s 28 -1.124300 1 Ru d 2
3 -0.989265 1 Ru s 23 0.859198 1 Ru d 2
26 0.649115 1 Ru d 0 33 0.541593 1 Ru d 2
46 0.518950 2 O s 5 -0.503823 1 Ru s
21 -0.496058 1 Ru d 0 51 0.491221 2 O px
Vector 54 Occ=0.000000D+00 E= 2.086367D+00
MO Center= 5.8D-01, -1.3D-10, -5.7D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.918294 1 Ru d -2 63 0.738199 2 O d -2
34 0.685337 1 Ru f -3 19 -0.508571 1 Ru d -2
52 -0.462163 2 O py 27 -0.398066 1 Ru d 1
11 0.385346 1 Ru py 66 -0.319998 2 O d 1
39 0.240873 1 Ru f 2 8 -0.221541 1 Ru py
Vector 55 Occ=0.000000D+00 E= 2.086367D+00
MO Center= 5.8D-01, -2.2D-11, -6.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.918294 1 Ru d 1 66 0.738199 2 O d 1
39 -0.555666 1 Ru f 2 22 -0.508571 1 Ru d 1
53 0.462163 2 O pz 37 0.436474 1 Ru f 0
24 0.398066 1 Ru d -2 12 -0.385346 1 Ru pz
63 0.319998 2 O d -2 34 0.297083 1 Ru f -3
Vector 56 Occ=0.000000D+00 E= 2.849512D+00
MO Center= 1.1D+00, 7.7D-10, 7.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.352010 2 O s 51 -2.731938 2 O px
10 -2.681871 1 Ru px 5 -2.283420 1 Ru s
4 -2.181848 1 Ru s 3 2.092799 1 Ru s
28 -1.260999 1 Ru d 2 67 1.200554 2 O d 2
13 -1.079299 1 Ru px 46 -1.001915 2 O s
Vector 57 Occ=0.000000D+00 E= 4.770471D+00
MO Center= 1.5D+00, -1.2D-11, 5.7D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.368563 2 O py 44 -1.128787 2 O py
52 -0.835588 2 O py 49 -0.720518 2 O pz
45 0.594281 2 O pz 53 0.439918 2 O pz
56 0.320806 2 O py 57 -0.168897 2 O pz
17 -0.099338 1 Ru py 29 0.070538 1 Ru d -2
Vector 58 Occ=0.000000D+00 E= 4.770471D+00
MO Center= 1.5D+00, -2.2D-11, -4.1D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.368563 2 O pz 45 -1.128787 2 O pz
53 -0.835588 2 O pz 48 0.720518 2 O py
44 -0.594281 2 O py 52 -0.439918 2 O py
57 0.320806 2 O pz 56 0.168897 2 O py
18 -0.099338 1 Ru pz 32 -0.070538 1 Ru d 1
Vector 59 Occ=0.000000D+00 E= 5.172680D+00
MO Center= 1.4D+00, 4.5D-11, 4.4D-11, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.678235 2 O px 43 -1.273478 2 O px
54 1.027752 2 O s 10 0.738834 1 Ru px
13 -0.645022 1 Ru px 51 -0.624786 2 O px
3 -0.620717 1 Ru s 4 0.611958 1 Ru s
28 0.572907 1 Ru d 2 5 -0.435558 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.406552D+00
MO Center= 1.5D+00, 4.4D-12, 5.0D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126542 2 O d -1 64 -0.528666 2 O d -1
30 0.046232 1 Ru d -1 35 0.034442 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.406649D+00
MO Center= 1.5D+00, 4.8D-12, 5.3D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975613 2 O d 0 62 0.563271 2 O d 2
65 -0.457853 2 O d 0 67 -0.264342 2 O d 2
31 0.039834 1 Ru d 0 38 -0.027286 1 Ru f 1
Vector 62 Occ=0.000000D+00 E= 6.574987D+00
MO Center= 1.5D+00, -1.3D-12, -7.1D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.976972 2 O d -2 61 0.595747 2 O d 1
63 -0.552018 2 O d -2 66 -0.336614 2 O d 1
24 -0.133172 1 Ru d -2 52 0.123989 2 O py
34 -0.098182 1 Ru f -3 11 -0.096349 1 Ru py
27 -0.081207 1 Ru d 1 53 -0.075607 2 O pz
Vector 63 Occ=0.000000D+00 E= 6.574987D+00
MO Center= 1.5D+00, 2.8D-12, 7.1D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.976972 2 O d 1 58 -0.595747 2 O d -2
66 -0.552018 2 O d 1 63 0.336614 2 O d -2
27 -0.133172 1 Ru d 1 53 -0.123989 2 O pz
12 0.096349 1 Ru pz 24 0.081207 1 Ru d -2
39 0.080175 1 Ru f 2 52 -0.075607 2 O py
Vector 64 Occ=0.000000D+00 E= 6.896766D+00
MO Center= 1.6D+00, -6.2D-12, -6.0D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.399231 1 Ru s 50 -1.189007 2 O s
51 1.071131 2 O px 62 1.029439 2 O d 2
54 -0.943007 2 O s 10 0.938137 1 Ru px
67 -0.897736 2 O d 2 13 0.699276 1 Ru px
4 0.663574 1 Ru s 3 -0.591420 1 Ru s
Vector 65 Occ=0.000000D+00 E= 2.792782D+01
MO Center= -9.8D-02, -3.8D-10, -3.8D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.265664 1 Ru s 3 -2.539187 1 Ru s
4 1.755289 1 Ru s 1 -1.704935 1 Ru s
5 -0.813975 1 Ru s 54 0.636306 2 O s
13 -0.377882 1 Ru px 10 0.314570 1 Ru px
55 -0.308925 2 O px 50 -0.172981 2 O s
Vector 66 Occ=0.000000D+00 E= 4.968522D+01
MO Center= 1.5D+00, -8.6D-14, -8.2D-14, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339796 2 O s 41 2.247025 2 O s
50 -0.515997 2 O s 46 0.326251 2 O s
5 0.271219 1 Ru s 13 0.205252 1 Ru px
51 0.189077 2 O px 10 0.096169 1 Ru px
33 0.086590 1 Ru d 2 31 -0.049992 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.609067D+01
MO Center= -1.2D-01, -2.8D-11, -2.8D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.950872 1 Ru s 2 -1.487528 1 Ru s
3 0.831416 1 Ru s 4 -0.550159 1 Ru s
5 0.258679 1 Ru s 54 -0.199909 2 O s
13 0.119108 1 Ru px 55 0.097052 2 O px
10 -0.092146 1 Ru px 50 0.048276 2 O s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.992584D+01
MO Center= 1.5D+00, 1.2D-13, 1.4D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552934 2 O s 42 0.469737 2 O s
Vector 2 Occ=1.000000D+00 E=-3.461768D+00
MO Center= -1.2D-01, 2.6D-09, 2.6D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.867597 1 Ru s 2 -0.657637 1 Ru s
4 0.434564 1 Ru s 1 0.156167 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.303999D+00
MO Center= -8.8D-02, -2.0D-11, -3.5D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.845168 1 Ru px 10 0.169365 1 Ru px
46 0.048546 2 O s 50 0.037816 2 O s
47 -0.028917 2 O px
Vector 4 Occ=1.000000D+00 E=-2.250838D+00
MO Center= -1.2D-01, 8.1D-11, 1.2D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.612353 1 Ru pz 8 0.608711 1 Ru py
12 -0.120380 1 Ru pz 11 0.119664 1 Ru py
Vector 5 Occ=1.000000D+00 E=-2.250838D+00
MO Center= -1.2D-01, -2.4D-09, -2.4D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.612353 1 Ru py 9 0.608711 1 Ru pz
11 0.120380 1 Ru py 12 0.119664 1 Ru pz
Vector 6 Occ=1.000000D+00 E=-1.271933D+00
MO Center= 1.3D+00, -4.9D-12, -8.6D-12, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.576517 2 O s 50 0.517879 2 O s
7 -0.201819 1 Ru px 42 -0.199356 2 O s
3 -0.148280 1 Ru s 41 -0.121176 2 O s
23 0.090671 1 Ru d 2 2 0.080060 1 Ru s
51 -0.070779 2 O px 28 0.062617 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.206599D-01
MO Center= 1.1D+00, -1.4D-09, -1.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.368012 2 O px 51 0.285229 2 O px
23 -0.277225 1 Ru d 2 43 0.243371 2 O px
28 -0.200990 1 Ru d 2 50 0.171461 2 O s
21 0.160056 1 Ru d 0 3 0.151256 1 Ru s
46 0.149531 2 O s 26 0.116042 1 Ru d 0
Vector 8 Occ=1.000000D+00 E=-6.732622D-01
MO Center= 8.6D-01, -1.8D-10, -1.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.240261 1 Ru d 1 19 0.229407 1 Ru d -2
49 -0.230442 2 O pz 48 0.220031 2 O py
53 -0.215510 2 O pz 52 0.205775 2 O py
27 0.177490 1 Ru d 1 24 0.169472 1 Ru d -2
45 -0.151885 2 O pz 44 0.145023 2 O py
Vector 9 Occ=1.000000D+00 E=-6.732622D-01
MO Center= 8.6D-01, 9.0D-10, 8.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.240261 1 Ru d -2 22 -0.229407 1 Ru d 1
48 0.230442 2 O py 49 0.220031 2 O pz
52 0.215510 2 O py 53 0.205775 2 O pz
24 0.177490 1 Ru d -2 27 -0.169472 1 Ru d 1
44 0.151885 2 O py 45 0.145023 2 O pz
Vector 10 Occ=1.000000D+00 E=-6.019599D-01
MO Center= -1.2D-01, 6.6D-10, 6.6D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.494038 1 Ru d 0 26 0.352029 1 Ru d 0
23 0.285233 1 Ru d 2 28 0.203244 1 Ru d 2
31 0.187805 1 Ru d 0 33 0.108429 1 Ru d 2
Vector 11 Occ=0.000000D+00 E=-3.626153D-01
MO Center= -1.9D-01, 4.3D-09, 4.3D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.545179 1 Ru s 3 -0.329050 1 Ru s
4 -0.305109 1 Ru s 13 -0.285106 1 Ru px
6 0.224705 1 Ru s 33 -0.204485 1 Ru d 2
2 0.197834 1 Ru s 23 -0.197635 1 Ru d 2
54 0.169191 2 O s 51 -0.151802 2 O px
Vector 12 Occ=0.000000D+00 E=-3.552855D-01
MO Center= -1.2D-01, 3.3D-09, 3.4D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.511957 1 Ru d -1 30 0.374924 1 Ru d -1
25 0.346054 1 Ru d -1
Vector 13 Occ=0.000000D+00 E=-3.153108D-01
MO Center= 1.9D-01, -4.4D-10, -1.6D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.358266 1 Ru d 1 53 0.272456 2 O pz
15 0.239798 1 Ru pz 27 0.238557 1 Ru d 1
32 0.231121 1 Ru d 1 19 0.223483 1 Ru d -2
49 0.212202 2 O pz 52 -0.169956 2 O py
14 -0.149584 1 Ru py 24 0.148810 1 Ru d -2
Vector 14 Occ=0.000000D+00 E=-3.153108D-01
MO Center= 1.9D-01, -1.3D-08, -1.2D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.358266 1 Ru d -2 52 -0.272456 2 O py
14 -0.239798 1 Ru py 24 0.238557 1 Ru d -2
29 0.231121 1 Ru d -2 22 -0.223483 1 Ru d 1
48 -0.212202 2 O py 53 -0.169956 2 O pz
15 -0.149584 1 Ru pz 27 -0.148810 1 Ru d 1
Vector 15 Occ=0.000000D+00 E=-2.664603D-01
MO Center= -7.2D-01, 6.2D-09, 6.2D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.440461 1 Ru px 6 -0.270538 1 Ru s
7 -0.265990 1 Ru px 51 -0.258850 2 O px
23 -0.246926 1 Ru d 2 5 -0.237390 1 Ru s
16 0.231060 1 Ru px 33 -0.229106 1 Ru d 2
47 -0.212105 2 O px 28 -0.178015 1 Ru d 2
Vector 16 Occ=0.000000D+00 E=-1.808053D-01
MO Center= -1.1D-01, 1.1D-09, 3.1D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.589428 1 Ru py 17 0.541239 1 Ru py
15 0.252462 1 Ru pz 18 0.231822 1 Ru pz
52 -0.214287 2 O py 19 0.189607 1 Ru d -2
56 -0.189336 2 O py 48 -0.165315 2 O py
8 -0.155533 1 Ru py 24 0.154109 1 Ru d -2
Vector 17 Occ=0.000000D+00 E=-1.808053D-01
MO Center= -1.1D-01, 1.1D-09, -1.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.589428 1 Ru pz 18 0.541239 1 Ru pz
14 -0.252462 1 Ru py 17 -0.231822 1 Ru py
53 -0.214287 2 O pz 22 -0.189607 1 Ru d 1
57 -0.189336 2 O pz 49 -0.165315 2 O pz
9 -0.155533 1 Ru pz 27 -0.154109 1 Ru d 1
Vector 18 Occ=0.000000D+00 E=-1.095071D-01
MO Center= 1.1D+00, -2.7D-09, -3.2D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.449133 1 Ru s 54 -1.363859 2 O s
16 1.165091 1 Ru px 13 0.558026 1 Ru px
50 -0.362255 2 O s 55 0.356035 2 O px
5 0.203916 1 Ru s 33 0.199500 1 Ru d 2
51 0.176005 2 O px 23 0.173429 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-4.699940D-02
MO Center= -1.6D+00, 2.7D-08, 2.4D-08, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.954465 1 Ru s 5 -1.150402 1 Ru s
13 1.124281 1 Ru px 54 -1.104967 2 O s
16 -0.606552 1 Ru px 55 0.521374 2 O px
4 0.354751 1 Ru s 3 0.186929 1 Ru s
10 -0.138141 1 Ru px 2 -0.127609 1 Ru s
Vector 20 Occ=0.000000D+00 E=-9.685888D-03
MO Center= 1.8D-01, -2.5D-08, -1.4D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.291230 1 Ru py 17 -1.044264 1 Ru py
15 0.711105 1 Ru pz 18 -0.575096 1 Ru pz
56 -0.243080 2 O py 11 -0.189156 1 Ru py
8 -0.171936 1 Ru py 57 -0.133869 2 O pz
12 -0.104172 1 Ru pz 9 -0.094689 1 Ru pz
Vector 21 Occ=0.000000D+00 E=-9.685888D-03
MO Center= 1.8D-01, 2.6D-09, -5.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.291230 1 Ru pz 18 -1.044264 1 Ru pz
14 -0.711105 1 Ru py 17 0.575096 1 Ru py
57 -0.243080 2 O pz 12 -0.189156 1 Ru pz
9 -0.171936 1 Ru pz 56 0.133869 2 O py
11 0.104172 1 Ru py 8 0.094689 1 Ru py
Vector 22 Occ=0.000000D+00 E= 3.977764D-02
MO Center= 1.0D+00, -1.6D-09, -6.9D-10, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.424794 2 O py 17 -0.782800 1 Ru py
57 0.610003 2 O pz 52 -0.533665 2 O py
18 -0.335143 1 Ru pz 53 -0.228480 2 O pz
29 0.116449 1 Ru d -2 44 -0.107761 2 O py
48 -0.104766 2 O py 14 0.093589 1 Ru py
Vector 23 Occ=0.000000D+00 E= 3.977764D-02
MO Center= 1.0D+00, 2.8D-11, -4.0D-11, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.424794 2 O pz 18 -0.782800 1 Ru pz
56 -0.610003 2 O py 53 -0.533665 2 O pz
17 0.335143 1 Ru py 52 0.228480 2 O py
32 -0.116449 1 Ru d 1 45 -0.107761 2 O pz
49 -0.104766 2 O pz 15 0.093589 1 Ru pz
Vector 24 Occ=0.000000D+00 E= 5.042492D-02
MO Center= 2.3D+00, -1.9D-09, -1.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.835984 2 O px 5 1.487731 1 Ru s
51 -0.546158 2 O px 6 -0.477485 1 Ru s
16 -0.466964 1 Ru px 13 0.249501 1 Ru px
50 -0.181449 2 O s 28 -0.176642 1 Ru d 2
4 -0.146480 1 Ru s 23 -0.138293 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 8.823583D-02
MO Center= 9.0D-01, -1.3D-09, -1.6D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.265547 2 O s 6 -1.714900 1 Ru s
50 -1.461958 2 O s 16 -1.396307 1 Ru px
55 -1.167078 2 O px 5 -1.111877 1 Ru s
46 -0.155011 2 O s 23 0.126763 1 Ru d 2
28 0.124017 1 Ru d 2 47 0.109294 2 O px
Vector 26 Occ=0.000000D+00 E= 1.179301D-01
MO Center= -1.2D-01, -5.9D-10, -6.9D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.151811 1 Ru d -1 25 -0.574190 1 Ru d -1
20 -0.365726 1 Ru d -1
Vector 27 Occ=0.000000D+00 E= 1.550412D-01
MO Center= -1.2D-01, 5.5D-10, 5.0D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.031024 1 Ru d 0 33 0.595262 1 Ru d 2
26 -0.447589 1 Ru d 0 28 -0.258415 1 Ru d 2
21 -0.253313 1 Ru d 0 23 -0.146250 1 Ru d 2
Vector 28 Occ=0.000000D+00 E= 1.737638D-01
MO Center= 4.8D-02, -3.6D-09, -3.3D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.613990 1 Ru s 54 -2.288164 2 O s
55 1.663491 2 O px 13 1.486291 1 Ru px
33 -0.865302 1 Ru d 2 50 0.516491 2 O s
31 0.499582 1 Ru d 0 16 -0.476151 1 Ru px
28 0.407802 1 Ru d 2 4 -0.273247 1 Ru s
Vector 29 Occ=0.000000D+00 E= 2.373654D-01
MO Center= 2.3D-01, -1.1D-10, -1.1D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.585605 1 Ru d -2 56 -1.094399 2 O py
14 0.608005 1 Ru py 24 -0.533887 1 Ru d -2
17 0.370317 1 Ru py 32 -0.309542 1 Ru d 1
19 -0.260212 1 Ru d -2 52 -0.246297 2 O py
57 -0.213649 2 O pz 15 0.118695 1 Ru pz
Vector 30 Occ=0.000000D+00 E= 2.373654D-01
MO Center= 2.3D-01, -1.3D-10, -2.3D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.585605 1 Ru d 1 57 1.094399 2 O pz
15 -0.608005 1 Ru pz 27 -0.533887 1 Ru d 1
18 -0.370317 1 Ru pz 29 0.309542 1 Ru d -2
22 -0.260212 1 Ru d 1 53 0.246297 2 O pz
56 -0.213649 2 O py 14 0.118695 1 Ru py
Vector 31 Occ=0.000000D+00 E= 3.179492D-01
MO Center= 5.5D-01, 3.5D-09, 3.4D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.579668 2 O s 5 -7.482051 1 Ru s
13 -5.891057 1 Ru px 55 -3.049894 2 O px
6 -2.243608 1 Ru s 33 -2.112579 1 Ru d 2
50 1.841643 2 O s 51 -1.388655 2 O px
31 1.219698 1 Ru d 0 4 0.969479 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.895958D-01
MO Center= 1.5D+00, -5.8D-09, -5.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.766780 2 O py 56 -0.907142 2 O py
48 -0.870071 2 O py 17 0.334777 1 Ru py
44 -0.264007 2 O py 14 -0.253243 1 Ru py
53 0.165872 2 O pz 11 0.126882 1 Ru py
29 -0.107186 1 Ru d -2 8 -0.104958 1 Ru py
Vector 33 Occ=0.000000D+00 E= 8.895958D-01
MO Center= 1.5D+00, 3.3D-10, -3.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.766780 2 O pz 57 -0.907142 2 O pz
49 -0.870071 2 O pz 18 0.334777 1 Ru pz
45 -0.264007 2 O pz 15 -0.253243 1 Ru pz
52 -0.165872 2 O py 12 0.126882 1 Ru pz
32 0.107186 1 Ru d 1 9 -0.104958 1 Ru pz
Vector 34 Occ=0.000000D+00 E= 8.923635D-01
MO Center= 1.9D+00, 4.8D-09, 3.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.270776 2 O s 5 3.124958 1 Ru s
51 2.874683 2 O px 13 2.532139 1 Ru px
50 -1.224806 2 O s 33 0.832421 1 Ru d 2
47 -0.834208 2 O px 6 0.701258 1 Ru s
31 -0.480599 1 Ru d 0 10 0.411828 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.101881D+00
MO Center= 5.3D-01, 3.1D-09, 2.4D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.306510 1 Ru py 12 1.077002 1 Ru pz
14 -0.955948 1 Ru py 8 -0.804666 1 Ru py
15 -0.788022 1 Ru pz 9 -0.663315 1 Ru pz
63 -0.415482 2 O d -2 66 0.342497 2 O d 1
56 0.297933 2 O py 57 0.245596 2 O pz
Vector 36 Occ=0.000000D+00 E= 1.101881D+00
MO Center= 5.3D-01, -1.1D-09, -4.7D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.306510 1 Ru pz 11 -1.077002 1 Ru py
15 -0.955948 1 Ru pz 9 -0.804666 1 Ru pz
14 0.788022 1 Ru py 8 0.663315 1 Ru py
66 0.415482 2 O d 1 63 0.342497 2 O d -2
57 0.297933 2 O pz 56 -0.245596 2 O py
Vector 37 Occ=0.000000D+00 E= 1.198545D+00
MO Center= -6.7D-02, -8.1D-11, -2.7D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.199644 1 Ru px 50 -2.012152 2 O s
10 -1.585995 1 Ru px 5 1.532623 1 Ru s
7 1.089104 1 Ru px 46 1.032051 2 O s
55 0.682108 2 O px 28 0.581209 1 Ru d 2
16 -0.544384 1 Ru px 54 -0.507994 2 O s
Vector 38 Occ=0.000000D+00 E= 1.253704D+00
MO Center= 1.3D+00, -7.7D-10, -7.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.819938 2 O d 0 67 0.473391 2 O d 2
38 -0.232375 1 Ru f 1 40 -0.179997 1 Ru f 3
31 -0.164211 1 Ru d 0 26 0.099489 1 Ru d 0
33 -0.094807 1 Ru d 2 21 -0.061485 1 Ru d 0
28 0.057440 1 Ru d 2 23 -0.035498 1 Ru d 2
Vector 39 Occ=0.000000D+00 E= 1.256840D+00
MO Center= 1.4D+00, -2.7D-10, -2.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.954632 2 O d -1 35 0.271678 1 Ru f -2
30 -0.181548 1 Ru d -1 25 0.111549 1 Ru d -1
20 -0.072647 1 Ru d -1
Vector 40 Occ=0.000000D+00 E= 1.276342D+00
MO Center= 3.5D-01, 1.2D-08, 1.3D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.100689 1 Ru pz 11 1.005737 1 Ru py
9 -0.663564 1 Ru pz 8 -0.606321 1 Ru py
15 -0.579126 1 Ru pz 14 -0.529167 1 Ru py
66 -0.436027 2 O d 1 63 0.398413 2 O d -2
34 -0.269789 1 Ru f -3 18 0.245899 1 Ru pz
Vector 41 Occ=0.000000D+00 E= 1.276342D+00
MO Center= 3.5D-01, -7.0D-11, -1.5D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.100689 1 Ru py 12 -1.005737 1 Ru pz
8 -0.663564 1 Ru py 9 0.606321 1 Ru pz
14 -0.579126 1 Ru py 15 0.529167 1 Ru pz
63 0.436027 2 O d -2 66 0.398413 2 O d 1
34 -0.295260 1 Ru f -3 17 0.245899 1 Ru py
Vector 42 Occ=0.000000D+00 E= 1.297908D+00
MO Center= 1.3D+00, -5.2D-09, -5.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.645856 2 O s 54 -2.316234 2 O s
46 -1.352243 2 O s 3 0.847307 1 Ru s
5 0.817810 1 Ru s 4 -0.786843 1 Ru s
55 0.757074 2 O px 67 -0.545574 2 O d 2
6 0.495896 1 Ru s 33 -0.428048 1 Ru d 2
Vector 43 Occ=0.000000D+00 E= 1.387405D+00
MO Center= -2.2D-03, -9.4D-09, -9.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.794281 1 Ru s 4 -2.707957 1 Ru s
50 -2.469715 2 O s 3 2.434706 1 Ru s
10 1.404969 1 Ru px 51 1.275224 2 O px
13 1.264098 1 Ru px 54 -1.249012 2 O s
46 0.966334 2 O s 2 -0.676229 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.615100D+00
MO Center= -1.4D-01, 2.4D-09, 2.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.644062 1 Ru d -1 20 -1.211255 1 Ru d -1
30 -0.732200 1 Ru d -1 35 -0.109090 1 Ru f -2
64 -0.035462 2 O d -1
Vector 45 Occ=0.000000D+00 E= 1.643453D+00
MO Center= -1.5D-01, -5.1D-09, -5.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.415604 1 Ru d 0 21 -1.034443 1 Ru d 0
28 0.817299 1 Ru d 2 31 -0.631401 1 Ru d 0
23 -0.597236 1 Ru d 2 33 -0.364539 1 Ru d 2
38 0.137599 1 Ru f 1 40 0.106584 1 Ru f 3
Vector 46 Occ=0.000000D+00 E= 1.655843D+00
MO Center= -1.3D-01, -1.4D-09, 1.2D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.669062 1 Ru f 0 36 -0.543649 1 Ru f -1
39 0.447668 1 Ru f 2 27 -0.208323 1 Ru d 1
34 -0.181400 1 Ru f -3 22 0.148845 1 Ru d 1
24 0.148311 1 Ru d -2 32 0.124355 1 Ru d 1
19 -0.105967 1 Ru d -2 29 -0.088532 1 Ru d -2
Vector 47 Occ=0.000000D+00 E= 1.655843D+00
MO Center= -1.3D-01, 8.0D-09, 5.6D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.763628 1 Ru f -1 37 0.476325 1 Ru f 0
39 0.318708 1 Ru f 2 34 0.254801 1 Ru f -3
24 -0.208323 1 Ru d -2 19 0.148845 1 Ru d -2
27 -0.148311 1 Ru d 1 29 0.124355 1 Ru d -2
22 0.105967 1 Ru d 1 32 0.088532 1 Ru d 1
Vector 48 Occ=0.000000D+00 E= 1.688172D+00
MO Center= 9.3D-02, 5.1D-09, 5.5D-09, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.744113 1 Ru f 1 40 0.576387 1 Ru f 3
65 0.305468 2 O d 0 26 -0.233180 1 Ru d 0
67 0.176362 2 O d 2 21 0.170707 1 Ru d 0
28 -0.134626 1 Ru d 2 23 0.098558 1 Ru d 2
31 0.061958 1 Ru d 0 33 0.035772 1 Ru d 2
Vector 49 Occ=0.000000D+00 E= 1.696357D+00
MO Center= -1.6D-01, -4.4D-09, -4.7D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.096978 1 Ru d 1 24 1.065417 1 Ru d -2
22 -0.764685 1 Ru d 1 19 -0.742684 1 Ru d -2
32 -0.645649 1 Ru d 1 29 -0.627073 1 Ru d -2
39 0.336465 1 Ru f 2 34 -0.287971 1 Ru f -3
57 -0.265217 2 O pz 56 0.257586 2 O py
Vector 50 Occ=0.000000D+00 E= 1.696357D+00
MO Center= -1.6D-01, -9.3D-09, -9.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.096978 1 Ru d -2 27 -1.065417 1 Ru d 1
19 -0.764685 1 Ru d -2 22 0.742684 1 Ru d 1
29 -0.645649 1 Ru d -2 32 0.627073 1 Ru d 1
39 -0.326784 1 Ru f 2 34 -0.296502 1 Ru f -3
56 0.265217 2 O py 57 0.257586 2 O pz
Vector 51 Occ=0.000000D+00 E= 1.711279D+00
MO Center= 5.7D-02, 4.3D-09, 4.4D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.957555 1 Ru f -2 64 -0.329384 2 O d -1
25 0.158503 1 Ru d -1 20 -0.115651 1 Ru d -1
30 -0.027094 1 Ru d -1
Vector 52 Occ=0.000000D+00 E= 1.794818D+00
MO Center= 1.1D-02, 3.0D-09, 3.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.299342 1 Ru s 54 -3.669249 2 O s
13 2.904308 1 Ru px 4 -2.641676 1 Ru s
3 2.166413 1 Ru s 50 -1.438065 2 O s
33 1.325983 1 Ru d 2 55 1.323511 2 O px
28 -0.849868 1 Ru d 2 51 0.800085 2 O px
Vector 53 Occ=0.000000D+00 E= 1.898849D+00
MO Center= 2.6D-01, 9.6D-11, 8.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.534832 1 Ru s 3 -1.276847 1 Ru s
5 -1.084483 1 Ru s 28 -0.988893 1 Ru d 2
23 0.772947 1 Ru d 2 26 0.570938 1 Ru d 0
46 0.485282 2 O s 21 -0.446261 1 Ru d 0
55 -0.446207 2 O px 54 0.408106 2 O s
Vector 54 Occ=0.000000D+00 E= 2.120898D+00
MO Center= 5.6D-01, -4.0D-11, -3.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.728980 1 Ru d -2 27 -0.611704 1 Ru d 1
63 0.609978 2 O d -2 34 0.585930 1 Ru f -3
66 -0.511847 2 O d 1 19 -0.404025 1 Ru d -2
39 0.404122 1 Ru f 2 52 -0.381711 2 O py
22 0.339027 1 Ru d 1 11 0.328219 1 Ru py
Vector 55 Occ=0.000000D+00 E= 2.120898D+00
MO Center= 5.6D-01, -3.3D-10, -3.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.728980 1 Ru d 1 24 0.611704 1 Ru d -2
66 0.609978 2 O d 1 63 0.511847 2 O d -2
34 0.491668 1 Ru f -3 39 -0.481600 1 Ru f 2
22 -0.404025 1 Ru d 1 53 0.381711 2 O pz
37 0.368104 1 Ru f 0 19 -0.339027 1 Ru d -2
Vector 56 Occ=0.000000D+00 E= 2.859398D+00
MO Center= 1.0D+00, 6.7D-10, 6.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.352330 2 O s 51 -2.724941 2 O px
10 -2.676287 1 Ru px 5 -2.269196 1 Ru s
4 -2.205930 1 Ru s 3 2.118935 1 Ru s
28 -1.250535 1 Ru d 2 67 1.200791 2 O d 2
13 -1.076055 1 Ru px 46 -1.009144 2 O s
Vector 57 Occ=0.000000D+00 E= 4.816295D+00
MO Center= 1.5D+00, -4.9D-11, 1.5D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.447784 2 O py 44 -1.207843 2 O py
52 -0.878419 2 O py 49 -0.510240 2 O pz
45 0.425678 2 O pz 56 0.338876 2 O py
53 0.309580 2 O pz 57 -0.119429 2 O pz
17 -0.104917 1 Ru py 29 0.072793 1 Ru d -2
Vector 58 Occ=0.000000D+00 E= 4.816295D+00
MO Center= 1.5D+00, -3.6D-11, -9.9D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.447784 2 O pz 45 -1.207843 2 O pz
53 -0.878419 2 O pz 48 0.510240 2 O py
44 -0.425678 2 O py 57 0.338876 2 O pz
52 -0.309580 2 O py 56 0.119429 2 O py
18 -0.104917 1 Ru pz 32 -0.072793 1 Ru d 1
Vector 59 Occ=0.000000D+00 E= 5.176651D+00
MO Center= 1.4D+00, 6.8D-11, 6.5D-11, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.674967 2 O px 43 -1.274736 2 O px
54 1.023747 2 O s 10 0.729563 1 Ru px
13 -0.637598 1 Ru px 51 -0.624519 2 O px
3 -0.617659 1 Ru s 4 0.606949 1 Ru s
28 0.565376 1 Ru d 2 5 -0.432268 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.497477D+00
MO Center= 1.5D+00, 1.3D-11, 1.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126554 2 O d -1 64 -0.523170 2 O d -1
30 0.044760 1 Ru d -1 35 0.034106 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.497496D+00
MO Center= 1.5D+00, 1.2D-11, 1.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975625 2 O d 0 62 0.563277 2 O d 2
65 -0.453136 2 O d 0 67 -0.261618 2 O d 2
31 0.039188 1 Ru d 0 38 -0.027016 1 Ru f 1
Vector 62 Occ=0.000000D+00 E= 6.610792D+00
MO Center= 1.5D+00, -6.3D-12, -6.0D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.898099 2 O d -2 61 -0.709214 2 O d 1
63 -0.504508 2 O d -2 66 0.398401 2 O d 1
24 -0.122408 1 Ru d -2 52 0.109713 2 O py
27 0.096663 1 Ru d 1 34 -0.089859 1 Ru f -3
11 -0.088496 1 Ru py 53 0.086639 2 O pz
Vector 63 Occ=0.000000D+00 E= 6.610792D+00
MO Center= 1.5D+00, -1.2D-11, -1.0D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.898099 2 O d 1 58 0.709214 2 O d -2
66 -0.504508 2 O d 1 63 -0.398401 2 O d -2
27 -0.122408 1 Ru d 1 53 -0.109713 2 O pz
24 -0.096663 1 Ru d -2 12 0.088496 1 Ru pz
52 0.086639 2 O py 39 0.073375 1 Ru f 2
Vector 64 Occ=0.000000D+00 E= 6.930559D+00
MO Center= 1.5D+00, -4.2D-12, -3.6D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.382893 1 Ru s 50 -1.165912 2 O s
51 1.055837 2 O px 62 1.029415 2 O d 2
54 -0.936649 2 O s 10 0.929689 1 Ru px
67 -0.891786 2 O d 2 13 0.688967 1 Ru px
4 0.659779 1 Ru s 60 -0.594333 2 O d 0
Vector 65 Occ=0.000000D+00 E= 2.789783D+01
MO Center= -9.8D-02, -3.3D-10, -3.2D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.265747 1 Ru s 3 -2.540860 1 Ru s
4 1.756586 1 Ru s 1 -1.704313 1 Ru s
5 -0.814201 1 Ru s 54 0.636667 2 O s
13 -0.378061 1 Ru px 10 0.314459 1 Ru px
55 -0.309105 2 O px 50 -0.173078 2 O s
Vector 66 Occ=0.000000D+00 E= 4.967001D+01
MO Center= 1.5D+00, 3.0D-14, 3.4D-14, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339865 2 O s 41 2.246968 2 O s
50 -0.515997 2 O s 46 0.326421 2 O s
5 0.271055 1 Ru s 13 0.205089 1 Ru px
51 0.189003 2 O px 10 0.096234 1 Ru px
33 0.086510 1 Ru d 2 31 -0.049947 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.608247D+01
MO Center= -1.2D-01, -2.4D-11, -2.4D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.951545 1 Ru s 2 -1.488815 1 Ru s
3 0.832432 1 Ru s 4 -0.550885 1 Ru s
5 0.258999 1 Ru s 54 -0.200176 2 O s
13 0.119262 1 Ru px 55 0.097181 2 O px
10 -0.092240 1 Ru px 50 0.048342 2 O s
Line search:
step= 1.00 grad=-7.7D-09 hess= 6.1D-09 energy= -169.601352 mode=accept
new step= 1.00 predicted energy= -169.601352
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ru 44.0000 -0.12016644 0.00000000 0.00000000
2 O 8.0000 1.52963567 0.00000000 0.00000000
Atomic Mass
-----------
Ru 101.903700
O 15.994910
Effective nuclear repulsion energy (a.u.) 112.9046869758
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
13.1331456487 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 27 5s4p2d
Ru Def2-TZVP 14 40 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -169.6013515170 3.83D-04 1.54D-04 24.5
Total DFT energy = -169.601351516954
One electron energy = -343.078317542492
Coulomb energy = 150.721838970155
Exchange-Corr. energy = -18.301122753994
Nuclear repulsion energy = 41.056249809376
Numeric. integr. density = 23.000001858084
Total iterative time = 0.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.994413D+01
MO Center= 1.5D+00, 1.1D-13, 1.7D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552629 2 O s 42 0.469586 2 O s
Vector 2 Occ=1.000000D+00 E=-3.542032D+00
MO Center= -1.2D-01, 1.9D-09, 1.8D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.864876 1 Ru s 2 -0.657043 1 Ru s
4 0.435511 1 Ru s 1 0.156177 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.388975D+00
MO Center= -9.7D-02, -2.0D-11, -2.6D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.845662 1 Ru px 10 0.173661 1 Ru px
46 0.047379 2 O s 47 -0.027581 2 O px
50 0.025454 2 O s
Vector 4 Occ=1.000000D+00 E=-2.355811D+00
MO Center= -1.2D-01, -2.7D-09, -2.6D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.626885 1 Ru py 9 0.589181 1 Ru pz
11 0.127447 1 Ru py 12 0.119782 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.355811D+00
MO Center= -1.2D-01, -3.7D-11, -1.5D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.626885 1 Ru pz 8 0.589181 1 Ru py
12 -0.127447 1 Ru pz 11 0.119782 1 Ru py
Vector 6 Occ=1.000000D+00 E=-1.343757D+00
MO Center= 1.4D+00, -2.4D-12, -5.9D-13, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.600129 2 O s 50 0.515104 2 O s
42 -0.204517 2 O s 7 -0.183684 1 Ru px
3 -0.142768 1 Ru s 41 -0.123803 2 O s
23 0.088046 1 Ru d 2 2 0.075360 1 Ru s
51 -0.067649 2 O px 28 0.058506 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.887719D-01
MO Center= 8.6D-01, 6.1D-10, -2.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.301648 1 Ru d -2 48 0.298792 2 O py
52 0.241074 2 O py 24 0.215492 1 Ru d -2
44 0.200446 2 O py 22 0.180516 1 Ru d 1
49 -0.178806 2 O pz 53 -0.144266 2 O pz
27 0.128957 1 Ru d 1 45 -0.119953 2 O pz
Vector 8 Occ=1.000000D+00 E=-7.887719D-01
MO Center= 8.6D-01, 1.2D-09, 1.9D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.301648 1 Ru d 1 49 -0.298792 2 O pz
53 -0.241074 2 O pz 27 0.215492 1 Ru d 1
45 -0.200446 2 O pz 19 -0.180516 1 Ru d -2
48 -0.178806 2 O py 52 -0.144266 2 O py
24 -0.128957 1 Ru d -2 44 -0.119953 2 O py
Vector 9 Occ=1.000000D+00 E=-7.579719D-01
MO Center= 1.0D+00, -1.6D-09, -1.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.359919 2 O px 23 -0.304095 1 Ru d 2
51 0.269545 2 O px 43 0.237089 2 O px
28 -0.217587 1 Ru d 2 21 0.175570 1 Ru d 0
50 0.151783 2 O s 46 0.150592 2 O s
3 0.148856 1 Ru s 26 0.125624 1 Ru d 0
Vector 10 Occ=1.000000D+00 E=-6.702256D-01
MO Center= -1.2D-01, -2.3D-11, -3.7D-12, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.591474 1 Ru d -1 25 0.418109 1 Ru d -1
30 0.167826 1 Ru d -1
Vector 11 Occ=1.000000D+00 E=-6.476885D-01
MO Center= -1.2D-01, -3.6D-10, -2.5D-10, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.512967 1 Ru d 0 26 0.355093 1 Ru d 0
23 0.296162 1 Ru d 2 28 0.205013 1 Ru d 2
31 0.155138 1 Ru d 0 33 0.089569 1 Ru d 2
Vector 12 Occ=1.000000D+00 E=-5.903712D-01
MO Center= 4.4D-01, -2.8D-09, -3.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.352968 1 Ru d 1 19 0.337585 1 Ru d -2
27 -0.244720 1 Ru d 1 24 0.234054 1 Ru d -2
53 -0.233482 2 O pz 49 -0.226877 2 O pz
52 -0.223306 2 O py 48 -0.216989 2 O py
45 -0.155387 2 O pz 44 -0.148615 2 O py
Vector 13 Occ=1.000000D+00 E=-5.903712D-01
MO Center= 4.4D-01, 1.9D-10, 5.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.352968 1 Ru d -2 22 0.337585 1 Ru d 1
24 0.244720 1 Ru d -2 27 0.234054 1 Ru d 1
52 -0.233482 2 O py 48 -0.226877 2 O py
53 0.223306 2 O pz 49 0.216989 2 O pz
44 -0.155387 2 O py 45 0.148615 2 O pz
Vector 14 Occ=0.000000D+00 E=-3.598025D-01
MO Center= 7.7D-02, 3.6D-10, 1.0D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.659600 1 Ru s 3 -0.402649 1 Ru s
23 -0.262053 1 Ru d 2 4 -0.234394 1 Ru s
2 0.219210 1 Ru s 6 0.205921 1 Ru s
28 -0.194732 1 Ru d 2 51 -0.182658 2 O px
47 -0.168123 2 O px 21 0.151296 1 Ru d 0
Vector 15 Occ=0.000000D+00 E=-2.642131D-01
MO Center= -7.9D-01, -4.0D-08, -1.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.572487 1 Ru s 6 0.409060 1 Ru s
7 0.291661 1 Ru px 51 0.281777 2 O px
50 -0.231299 2 O s 13 -0.226959 1 Ru px
23 0.223676 1 Ru d 2 47 0.210698 2 O px
33 0.198948 1 Ru d 2 16 -0.196939 1 Ru px
Vector 16 Occ=0.000000D+00 E=-1.707951D-01
MO Center= -2.5D-01, -8.9D-10, -7.0D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.771264 1 Ru pz 15 0.441292 1 Ru pz
9 -0.213250 1 Ru pz 57 -0.138918 2 O pz
53 -0.118317 2 O pz 49 -0.101989 2 O pz
22 -0.085368 1 Ru d 1 45 -0.068200 2 O pz
27 -0.043923 1 Ru d 1 32 -0.028060 1 Ru d 1
Vector 17 Occ=0.000000D+00 E=-1.707951D-01
MO Center= -2.5D-01, -2.9D-07, -6.2D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.771264 1 Ru py 14 0.441292 1 Ru py
8 -0.213250 1 Ru py 56 -0.138918 2 O py
52 -0.118317 2 O py 48 -0.101989 2 O py
19 0.085368 1 Ru d -2 44 -0.068200 2 O py
24 0.043923 1 Ru d -2 29 0.028059 1 Ru d -2
Vector 18 Occ=0.000000D+00 E=-1.179205D-01
MO Center= 9.5D-01, 6.4D-08, 3.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.381133 1 Ru s 54 -1.319672 2 O s
16 1.248902 1 Ru px 13 0.469825 1 Ru px
50 -0.305341 2 O s 55 0.258496 2 O px
33 0.188058 1 Ru d 2 51 0.159902 2 O px
5 0.151594 1 Ru s 23 0.149006 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-6.952631D-02
MO Center= -1.5D+00, -3.7D-07, 8.1D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.005791 1 Ru s 13 1.205058 1 Ru px
54 -1.203585 2 O s 5 -1.036503 1 Ru s
16 -0.573603 1 Ru px 55 0.571996 2 O px
4 0.302112 1 Ru s 3 0.226099 1 Ru s
2 -0.137965 1 Ru s 10 -0.135475 1 Ru px
Vector 20 Occ=0.000000D+00 E=-7.611044D-03
MO Center= -1.6D-01, 7.6D-10, -8.2D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.517526 1 Ru pz 18 -1.243909 1 Ru pz
9 -0.272066 1 Ru pz 12 -0.175211 1 Ru pz
53 -0.130163 2 O pz 22 -0.056524 1 Ru d 1
32 0.056479 1 Ru d 1 57 0.050253 2 O pz
27 -0.049863 1 Ru d 1 49 -0.048490 2 O pz
Vector 21 Occ=0.000000D+00 E=-7.611029D-03
MO Center= -1.6D-01, 4.9D-07, 2.5D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.517526 1 Ru py 17 -1.243909 1 Ru py
8 -0.272066 1 Ru py 11 -0.175211 1 Ru py
52 -0.130163 2 O py 19 0.056524 1 Ru d -2
29 -0.056479 1 Ru d -2 56 0.050252 2 O py
24 0.049863 1 Ru d -2 48 -0.048490 2 O py
Vector 22 Occ=0.000000D+00 E= 3.201792D-02
MO Center= 1.4D+00, 1.9D-10, 8.3D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.630395 2 O pz 18 -0.610257 1 Ru pz
53 -0.495747 2 O pz 15 -0.305472 1 Ru pz
45 -0.100900 2 O pz 49 -0.088277 2 O pz
22 0.082310 1 Ru d 1 56 -0.082083 2 O py
27 0.050943 1 Ru d 1 32 -0.050814 1 Ru d 1
Vector 23 Occ=0.000000D+00 E= 3.201792D-02
MO Center= 1.4D+00, -3.0D-08, -1.6D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.630395 2 O py 17 -0.610257 1 Ru py
52 -0.495747 2 O py 14 -0.305472 1 Ru py
44 -0.100900 2 O py 48 -0.088277 2 O py
19 -0.082310 1 Ru d -2 57 0.082083 2 O pz
24 -0.050943 1 Ru d -2 29 0.050814 1 Ru d -2
Vector 24 Occ=0.000000D+00 E= 4.934695D-02
MO Center= 2.5D+00, 4.5D-08, 3.3D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.953121 2 O px 5 1.622981 1 Ru s
51 -0.524377 2 O px 16 -0.406509 1 Ru px
6 -0.389067 1 Ru s 13 0.294659 1 Ru px
54 -0.264516 2 O s 4 -0.146880 1 Ru s
28 -0.141914 1 Ru d 2 23 -0.118648 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 8.402836D-02
MO Center= 9.1D-01, 1.0D-07, -2.4D-10, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.402150 2 O s 6 -1.804536 1 Ru s
16 -1.406062 1 Ru px 50 -1.359653 2 O s
5 -1.169736 1 Ru s 55 -1.123467 2 O px
46 -0.168511 2 O s 23 0.128212 1 Ru d 2
28 0.125011 1 Ru d 2 47 0.103859 2 O px
Vector 26 Occ=0.000000D+00 E= 1.690063D-01
MO Center= -1.1D-01, -1.5D-09, -1.7D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.027281 1 Ru d 0 33 0.593101 1 Ru d 2
26 -0.413009 1 Ru d 0 21 -0.249795 1 Ru d 0
28 -0.238451 1 Ru d 2 23 -0.144219 1 Ru d 2
Vector 27 Occ=0.000000D+00 E= 1.804521D-01
MO Center= -1.1D-01, 1.9D-11, 3.3D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.179010 1 Ru d -1 25 -0.455570 1 Ru d -1
20 -0.296697 1 Ru d -1
Vector 28 Occ=0.000000D+00 E= 1.993175D-01
MO Center= 1.8D-01, -4.6D-10, 3.0D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.787561 2 O s 5 3.738121 1 Ru s
13 2.400335 1 Ru px 55 2.073121 2 O px
33 -0.511132 1 Ru d 2 6 0.447222 1 Ru s
51 0.426778 2 O px 4 -0.397316 1 Ru s
28 0.341846 1 Ru d 2 31 0.295102 1 Ru d 0
Vector 29 Occ=0.000000D+00 E= 2.645946D-01
MO Center= 9.7D-02, 5.0D-10, -3.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.596115 1 Ru d 1 57 1.013475 2 O pz
15 -0.557646 1 Ru pz 27 -0.469670 1 Ru d 1
18 -0.335651 1 Ru pz 53 0.274579 2 O pz
22 -0.259890 1 Ru d 1 29 0.230158 1 Ru d -2
56 -0.146142 2 O py 14 0.080412 1 Ru py
Vector 30 Occ=0.000000D+00 E= 2.645946D-01
MO Center= 9.7D-02, -1.1D-08, -1.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.596115 1 Ru d -2 56 -1.013475 2 O py
14 0.557646 1 Ru py 24 -0.469670 1 Ru d -2
17 0.335651 1 Ru py 52 -0.274579 2 O py
19 -0.259890 1 Ru d -2 32 -0.230158 1 Ru d 1
57 -0.146142 2 O pz 15 0.080412 1 Ru pz
Vector 31 Occ=0.000000D+00 E= 3.457303D-01
MO Center= 3.0D-01, 3.3D-08, 5.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.846957 2 O s 5 -6.801405 1 Ru s
13 -5.474527 1 Ru px 55 -2.692230 2 O px
33 -2.199221 1 Ru d 2 6 -2.101802 1 Ru s
50 1.897507 2 O s 51 -1.292591 2 O px
31 1.269721 1 Ru d 0 4 0.879415 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.516487D-01
MO Center= 1.4D+00, -8.2D-10, 8.7D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.310617 2 O pz 52 1.221849 2 O py
57 0.669379 2 O pz 56 -0.624042 2 O py
49 0.609536 2 O pz 48 -0.568252 2 O py
18 -0.251481 1 Ru pz 17 0.234448 1 Ru py
15 0.207262 1 Ru pz 14 -0.193224 1 Ru py
Vector 33 Occ=0.000000D+00 E= 8.516487D-01
MO Center= 1.4D+00, -1.4D-09, -1.3D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.310617 2 O py 53 1.221849 2 O pz
56 -0.669379 2 O py 57 -0.624042 2 O pz
48 -0.609536 2 O py 49 -0.568252 2 O pz
17 0.251481 1 Ru py 18 0.234448 1 Ru pz
14 -0.207262 1 Ru py 15 -0.193224 1 Ru pz
Vector 34 Occ=0.000000D+00 E= 8.936821D-01
MO Center= 2.0D+00, 4.6D-09, 3.9D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.386576 2 O s 5 3.137534 1 Ru s
51 2.856708 2 O px 13 2.525078 1 Ru px
50 -1.091168 2 O s 33 0.828127 1 Ru d 2
47 -0.820257 2 O px 6 0.734443 1 Ru s
31 -0.478120 1 Ru d 0 10 0.421923 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.079870D+00
MO Center= 6.0D-01, 4.6D-09, -1.1D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.557444 1 Ru py 14 -1.186097 1 Ru py
8 -0.949525 1 Ru py 63 -0.546817 2 O d -2
56 0.399022 2 O py 12 -0.379708 1 Ru pz
15 0.289173 1 Ru pz 17 0.260167 1 Ru py
34 0.256215 1 Ru f -3 9 0.231496 1 Ru pz
Vector 36 Occ=0.000000D+00 E= 1.079870D+00
MO Center= 6.0D-01, 2.0D-09, 8.1D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.557444 1 Ru pz 15 -1.186097 1 Ru pz
9 -0.949525 1 Ru pz 66 0.546817 2 O d 1
57 0.399022 2 O pz 11 0.379708 1 Ru py
14 -0.289173 1 Ru py 18 0.260167 1 Ru pz
8 -0.231496 1 Ru py 39 0.207330 1 Ru f 2
Vector 37 Occ=0.000000D+00 E= 1.186542D+00
MO Center= -1.3D-01, 1.3D-10, 5.2D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.362566 1 Ru px 50 -2.013270 2 O s
5 1.649415 1 Ru s 10 -1.623680 1 Ru px
7 1.102161 1 Ru px 46 0.998253 2 O s
55 0.728187 2 O px 54 -0.704450 2 O s
28 0.567120 1 Ru d 2 16 -0.533479 1 Ru px
Vector 38 Occ=0.000000D+00 E= 1.227679D+00
MO Center= 1.3D+00, 4.6D-12, -1.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.935756 2 O d -1 35 0.319785 1 Ru f -2
30 -0.178721 1 Ru d -1 25 0.081758 1 Ru d -1
20 -0.041006 1 Ru d -1
Vector 39 Occ=0.000000D+00 E= 1.229134D+00
MO Center= 1.3D+00, 1.7D-10, -4.1D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.813898 2 O d 0 67 0.469904 2 O d 2
38 -0.244107 1 Ru f 1 40 -0.189085 1 Ru f 3
31 -0.155744 1 Ru d 0 33 -0.089919 1 Ru d 2
26 0.076046 1 Ru d 0 28 0.043905 1 Ru d 2
21 -0.040685 1 Ru d 0
Vector 40 Occ=0.000000D+00 E= 1.254936D+00
MO Center= 2.7D-01, 1.5D-08, 3.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.471858 1 Ru pz 9 -0.883043 1 Ru pz
15 -0.820752 1 Ru pz 11 0.639573 1 Ru py
66 -0.503404 2 O d 1 8 -0.383713 1 Ru py
14 -0.356645 1 Ru py 18 0.324483 1 Ru pz
39 -0.307364 1 Ru f 2 22 -0.231544 1 Ru d 1
Vector 41 Occ=0.000000D+00 E= 1.254936D+00
MO Center= 2.7D-01, 1.3D-08, -5.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.471858 1 Ru py 8 -0.883043 1 Ru py
14 -0.820752 1 Ru py 12 -0.639573 1 Ru pz
63 0.503404 2 O d -2 9 0.383713 1 Ru pz
34 -0.358561 1 Ru f -3 15 0.356645 1 Ru pz
17 0.324483 1 Ru py 19 0.231544 1 Ru d -2
Vector 42 Occ=0.000000D+00 E= 1.283102D+00
MO Center= 1.3D+00, -8.8D-09, -8.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.729011 2 O s 54 -2.288730 2 O s
46 -1.366161 2 O s 3 0.859167 1 Ru s
4 -0.803309 1 Ru s 55 0.768229 2 O px
5 0.753109 1 Ru s 67 -0.536045 2 O d 2
6 0.496345 1 Ru s 10 -0.459808 1 Ru px
Vector 43 Occ=0.000000D+00 E= 1.349561D+00
MO Center= 1.5D-02, -1.9D-08, -2.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.731537 1 Ru s 4 -2.655244 1 Ru s
50 -2.414659 2 O s 3 2.380021 1 Ru s
10 1.353206 1 Ru px 51 1.264275 2 O px
13 1.206963 1 Ru px 54 -1.184293 2 O s
46 0.960858 2 O s 2 -0.660624 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.577774D+00
MO Center= -1.2D-01, 1.7D-09, 1.7D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.705575 1 Ru f -1 37 0.537073 1 Ru f 0
39 0.427259 1 Ru f 2 34 0.172462 1 Ru f -3
24 0.037500 1 Ru d -2 27 0.035432 1 Ru d 1
19 -0.027721 1 Ru d -2 22 -0.026192 1 Ru d 1
29 -0.025951 1 Ru d -2
Vector 45 Occ=0.000000D+00 E= 1.577774D+00
MO Center= -1.2D-01, 1.6D-09, 1.5D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.666666 1 Ru f -1 37 -0.568418 1 Ru f 0
39 -0.452195 1 Ru f 2 34 0.162952 1 Ru f -3
27 -0.037500 1 Ru d 1 24 0.035432 1 Ru d -2
22 0.027721 1 Ru d 1 19 -0.026192 1 Ru d -2
32 0.025951 1 Ru d 1
Vector 46 Occ=0.000000D+00 E= 1.594289D+00
MO Center= -1.5D-01, -7.2D-10, -5.9D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.291266 1 Ru d -1 20 -0.924801 1 Ru d -1
30 -0.625809 1 Ru d -1 35 -0.614780 1 Ru f -2
64 0.201602 2 O d -1
Vector 47 Occ=0.000000D+00 E= 1.609252D+00
MO Center= -1.4D-01, -8.5D-10, -1.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.042287 1 Ru d 0 21 -0.749467 1 Ru d 0
28 0.601765 1 Ru d 2 38 0.530385 1 Ru f 1
31 -0.501232 1 Ru d 0 23 -0.432705 1 Ru d 2
40 0.410834 1 Ru f 3 33 -0.289386 1 Ru d 2
65 0.185694 2 O d 0 67 0.107211 2 O d 2
Vector 48 Occ=0.000000D+00 E= 1.628390D+00
MO Center= 1.2D-01, 8.8D-10, 1.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.064682 1 Ru d -1 20 -0.766055 1 Ru d -1
35 0.722756 1 Ru f -2 30 -0.441706 1 Ru d -1
64 -0.314206 2 O d -1
Vector 49 Occ=0.000000D+00 E= 1.643787D+00
MO Center= 9.7D-02, 5.2D-10, 1.7D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.001826 1 Ru d 0 21 -0.722735 1 Ru d 0
28 0.578404 1 Ru d 2 38 -0.534529 1 Ru f 1
23 -0.417271 1 Ru d 2 31 -0.415736 1 Ru d 0
40 -0.414045 1 Ru f 3 65 -0.253728 2 O d 0
33 -0.240025 1 Ru d 2 67 -0.146490 2 O d 2
Vector 50 Occ=0.000000D+00 E= 1.659865D+00
MO Center= -1.8D-01, -8.0D-09, -8.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 -1.106450 1 Ru d 1 24 1.078918 1 Ru d -2
22 0.760603 1 Ru d 1 19 -0.741676 1 Ru d -2
32 0.685199 1 Ru d 1 29 -0.668149 1 Ru d -2
34 -0.330260 1 Ru f -3 57 0.275551 2 O pz
56 0.268695 2 O py 39 -0.256584 1 Ru f 2
Vector 51 Occ=0.000000D+00 E= 1.659865D+00
MO Center= -1.8D-01, -2.8D-09, -2.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.106450 1 Ru d -2 27 1.078918 1 Ru d 1
19 -0.760603 1 Ru d -2 22 -0.741676 1 Ru d 1
29 -0.685199 1 Ru d -2 32 -0.668149 1 Ru d 1
34 -0.338688 1 Ru f -3 56 0.275551 2 O py
57 -0.268695 2 O pz 39 0.250199 1 Ru f 2
Vector 52 Occ=0.000000D+00 E= 1.767520D+00
MO Center= -3.3D-03, 3.9D-09, 3.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.615608 1 Ru s 54 -3.799601 2 O s
13 3.047131 1 Ru px 4 -2.904534 1 Ru s
3 2.367831 1 Ru s 50 -1.525433 2 O s
55 1.411736 2 O px 33 1.318161 1 Ru d 2
51 0.806687 2 O px 31 -0.761041 1 Ru d 0
Vector 53 Occ=0.000000D+00 E= 1.878907D+00
MO Center= 2.5D-01, -1.3D-09, -1.4D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.180816 1 Ru s 28 -1.124300 1 Ru d 2
3 -0.989265 1 Ru s 23 0.859198 1 Ru d 2
26 0.649115 1 Ru d 0 33 0.541593 1 Ru d 2
46 0.518950 2 O s 5 -0.503823 1 Ru s
21 -0.496058 1 Ru d 0 51 0.491221 2 O px
Vector 54 Occ=0.000000D+00 E= 2.086367D+00
MO Center= 5.8D-01, -1.1D-10, -6.1D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.893622 1 Ru d -2 63 0.718366 2 O d -2
34 0.666924 1 Ru f -3 19 -0.494907 1 Ru d -2
27 -0.450733 1 Ru d 1 52 -0.449746 2 O py
11 0.374993 1 Ru py 66 -0.362335 2 O d 1
39 0.272742 1 Ru f 2 22 0.249626 1 Ru d 1
Vector 55 Occ=0.000000D+00 E= 2.086367D+00
MO Center= 5.8D-01, -2.1D-11, -6.1D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.893622 1 Ru d 1 66 0.718366 2 O d 1
39 -0.540737 1 Ru f 2 22 -0.494907 1 Ru d 1
24 0.450733 1 Ru d -2 53 0.449746 2 O pz
37 0.424747 1 Ru f 0 12 -0.374993 1 Ru pz
63 0.362335 2 O d -2 34 0.336389 1 Ru f -3
Vector 56 Occ=0.000000D+00 E= 2.849512D+00
MO Center= 1.1D+00, 7.7D-10, 7.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.352010 2 O s 51 -2.731938 2 O px
10 -2.681871 1 Ru px 5 -2.283420 1 Ru s
4 -2.181848 1 Ru s 3 2.092799 1 Ru s
28 -1.260999 1 Ru d 2 67 1.200554 2 O d 2
13 -1.079299 1 Ru px 46 -1.001915 2 O s
Vector 57 Occ=0.000000D+00 E= 4.770471D+00
MO Center= 1.5D+00, -6.1D-12, 1.5D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.357007 2 O py 44 -1.119255 2 O py
52 -0.828532 2 O py 49 -0.742054 2 O pz
45 0.612043 2 O pz 53 0.453067 2 O pz
56 0.318097 2 O py 57 -0.173945 2 O pz
17 -0.098499 1 Ru py 29 0.069942 1 Ru d -2
Vector 58 Occ=0.000000D+00 E= 4.770471D+00
MO Center= 1.5D+00, -2.2D-11, -3.7D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.357007 2 O pz 45 -1.119255 2 O pz
53 -0.828532 2 O pz 48 0.742054 2 O py
44 -0.612043 2 O py 52 -0.453067 2 O py
57 0.318097 2 O pz 56 0.173945 2 O py
18 -0.098499 1 Ru pz 32 -0.069942 1 Ru d 1
Vector 59 Occ=0.000000D+00 E= 5.172680D+00
MO Center= 1.4D+00, 1.1D-10, 4.5D-11, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.678235 2 O px 43 -1.273478 2 O px
54 1.027752 2 O s 10 0.738834 1 Ru px
13 -0.645022 1 Ru px 51 -0.624786 2 O px
3 -0.620717 1 Ru s 4 0.611958 1 Ru s
28 0.572907 1 Ru d 2 5 -0.435558 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.406552D+00
MO Center= 1.5D+00, 4.3D-12, 5.0D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126542 2 O d -1 64 -0.528666 2 O d -1
30 0.046232 1 Ru d -1 35 0.034442 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.406649D+00
MO Center= 1.5D+00, 4.0D-12, 5.4D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975613 2 O d 0 62 0.563271 2 O d 2
65 -0.457853 2 O d 0 67 -0.264342 2 O d 2
31 0.039834 1 Ru d 0 38 -0.027286 1 Ru f 1
Vector 62 Occ=0.000000D+00 E= 6.574987D+00
MO Center= 1.5D+00, -1.3D-12, -7.1D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.975941 2 O d -2 61 0.597434 2 O d 1
63 -0.551435 2 O d -2 66 -0.337568 2 O d 1
24 -0.133032 1 Ru d -2 52 0.123858 2 O py
34 -0.098078 1 Ru f -3 11 -0.096247 1 Ru py
27 -0.081437 1 Ru d 1 53 -0.075821 2 O pz
Vector 63 Occ=0.000000D+00 E= 6.574987D+00
MO Center= 1.5D+00, 2.8D-12, 7.1D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.975941 2 O d 1 58 -0.597434 2 O d -2
66 -0.551435 2 O d 1 63 0.337568 2 O d -2
27 -0.133032 1 Ru d 1 53 -0.123858 2 O pz
12 0.096247 1 Ru pz 24 0.081437 1 Ru d -2
39 0.080090 1 Ru f 2 52 -0.075821 2 O py
Vector 64 Occ=0.000000D+00 E= 6.896766D+00
MO Center= 1.6D+00, -7.8D-12, -6.0D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.399231 1 Ru s 50 -1.189007 2 O s
51 1.071131 2 O px 62 1.029439 2 O d 2
54 -0.943007 2 O s 10 0.938137 1 Ru px
67 -0.897736 2 O d 2 13 0.699276 1 Ru px
4 0.663574 1 Ru s 3 -0.591420 1 Ru s
Vector 65 Occ=0.000000D+00 E= 2.792782D+01
MO Center= -9.8D-02, -3.8D-10, -3.8D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.265664 1 Ru s 3 -2.539187 1 Ru s
4 1.755289 1 Ru s 1 -1.704935 1 Ru s
5 -0.813975 1 Ru s 54 0.636306 2 O s
13 -0.377882 1 Ru px 10 0.314570 1 Ru px
55 -0.308925 2 O px 50 -0.172981 2 O s
Vector 66 Occ=0.000000D+00 E= 4.968522D+01
MO Center= 1.5D+00, -6.3D-15, -8.0D-14, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339796 2 O s 41 2.247025 2 O s
50 -0.515997 2 O s 46 0.326251 2 O s
5 0.271219 1 Ru s 13 0.205252 1 Ru px
51 0.189077 2 O px 10 0.096169 1 Ru px
33 0.086590 1 Ru d 2 31 -0.049992 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.609067D+01
MO Center= -1.2D-01, -2.8D-11, -2.8D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.950872 1 Ru s 2 -1.487528 1 Ru s
3 0.831416 1 Ru s 4 -0.550159 1 Ru s
5 0.258679 1 Ru s 54 -0.199909 2 O s
13 0.119108 1 Ru px 55 0.097052 2 O px
10 -0.092146 1 Ru px 50 0.048276 2 O s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.992584D+01
MO Center= 1.5D+00, 1.2D-13, 1.4D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552934 2 O s 42 0.469737 2 O s
Vector 2 Occ=1.000000D+00 E=-3.461768D+00
MO Center= -1.2D-01, 2.6D-09, 2.6D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.867597 1 Ru s 2 -0.657637 1 Ru s
4 0.434564 1 Ru s 1 0.156167 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.303999D+00
MO Center= -8.8D-02, -2.0D-11, -3.5D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.845168 1 Ru px 10 0.169365 1 Ru px
46 0.048546 2 O s 50 0.037816 2 O s
47 -0.028917 2 O px
Vector 4 Occ=1.000000D+00 E=-2.250838D+00
MO Center= -1.2D-01, 8.1D-11, 1.2D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.612373 1 Ru pz 8 0.608691 1 Ru py
12 -0.120383 1 Ru pz 11 0.119660 1 Ru py
Vector 5 Occ=1.000000D+00 E=-2.250838D+00
MO Center= -1.2D-01, -2.4D-09, -2.4D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.612373 1 Ru py 9 0.608691 1 Ru pz
11 0.120383 1 Ru py 12 0.119660 1 Ru pz
Vector 6 Occ=1.000000D+00 E=-1.271933D+00
MO Center= 1.3D+00, -5.1D-12, -8.6D-12, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.576517 2 O s 50 0.517879 2 O s
7 -0.201819 1 Ru px 42 -0.199356 2 O s
3 -0.148280 1 Ru s 41 -0.121176 2 O s
23 0.090671 1 Ru d 2 2 0.080060 1 Ru s
51 -0.070779 2 O px 28 0.062617 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.206599D-01
MO Center= 1.1D+00, -1.4D-09, -1.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.368012 2 O px 51 0.285229 2 O px
23 -0.277225 1 Ru d 2 43 0.243371 2 O px
28 -0.200990 1 Ru d 2 50 0.171461 2 O s
21 0.160056 1 Ru d 0 3 0.151256 1 Ru s
46 0.149531 2 O s 26 0.116042 1 Ru d 0
Vector 8 Occ=1.000000D+00 E=-6.732622D-01
MO Center= 8.6D-01, -1.9D-10, -1.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.241086 1 Ru d 1 49 -0.231233 2 O pz
19 0.228540 1 Ru d -2 48 0.219200 2 O py
53 -0.216250 2 O pz 52 0.204997 2 O py
27 0.178099 1 Ru d 1 24 0.168831 1 Ru d -2
45 -0.152406 2 O pz 44 0.144475 2 O py
Vector 9 Occ=1.000000D+00 E=-6.732622D-01
MO Center= 8.6D-01, 9.1D-10, 8.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.241086 1 Ru d -2 48 0.231233 2 O py
22 -0.228540 1 Ru d 1 49 0.219200 2 O pz
52 0.216250 2 O py 53 0.204997 2 O pz
24 0.178099 1 Ru d -2 27 -0.168831 1 Ru d 1
44 0.152406 2 O py 45 0.144475 2 O pz
Vector 10 Occ=1.000000D+00 E=-6.019599D-01
MO Center= -1.2D-01, 6.7D-10, 6.6D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.494038 1 Ru d 0 26 0.352029 1 Ru d 0
23 0.285233 1 Ru d 2 28 0.203244 1 Ru d 2
31 0.187805 1 Ru d 0 33 0.108429 1 Ru d 2
Vector 11 Occ=0.000000D+00 E=-3.626153D-01
MO Center= -1.9D-01, -1.1D-08, 4.1D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.545179 1 Ru s 3 -0.329050 1 Ru s
4 -0.305109 1 Ru s 13 -0.285106 1 Ru px
6 0.224705 1 Ru s 33 -0.204485 1 Ru d 2
2 0.197834 1 Ru s 23 -0.197635 1 Ru d 2
54 0.169191 2 O s 51 -0.151802 2 O px
Vector 12 Occ=0.000000D+00 E=-3.552855D-01
MO Center= -1.2D-01, 3.2D-09, 3.4D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.511957 1 Ru d -1 30 0.374924 1 Ru d -1
25 0.346054 1 Ru d -1
Vector 13 Occ=0.000000D+00 E=-3.153108D-01
MO Center= 1.9D-01, -4.1D-09, -6.3D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.419407 1 Ru d 1 53 0.318953 2 O pz
15 0.280721 1 Ru pz 27 0.279269 1 Ru d 1
32 0.270563 1 Ru d 1 49 0.248416 2 O pz
45 0.170060 2 O pz 9 -0.141399 1 Ru pz
18 0.087713 1 Ru pz 57 0.069413 2 O pz
Vector 14 Occ=0.000000D+00 E=-3.153108D-01
MO Center= 1.9D-01, -9.6D-09, -7.1D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.419407 1 Ru d -2 52 -0.318953 2 O py
14 -0.280721 1 Ru py 24 0.279269 1 Ru d -2
29 0.270563 1 Ru d -2 48 -0.248416 2 O py
44 -0.170060 2 O py 8 0.141399 1 Ru py
17 -0.087713 1 Ru py 56 -0.069413 2 O py
Vector 15 Occ=0.000000D+00 E=-2.664603D-01
MO Center= -7.2D-01, -2.2D-09, 6.1D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.440461 1 Ru px 6 -0.270538 1 Ru s
7 -0.265990 1 Ru px 51 -0.258850 2 O px
23 -0.246926 1 Ru d 2 5 -0.237390 1 Ru s
16 0.231060 1 Ru px 33 -0.229106 1 Ru d 2
47 -0.212105 2 O px 28 -0.178015 1 Ru d 2
Vector 16 Occ=0.000000D+00 E=-1.808053D-01
MO Center= -1.1D-01, 1.9D-09, -1.2D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.641202 1 Ru pz 18 0.588781 1 Ru pz
53 -0.233110 2 O pz 22 -0.206262 1 Ru d 1
57 -0.205967 2 O pz 49 -0.179836 2 O pz
9 -0.169195 1 Ru pz 27 -0.167646 1 Ru d 1
45 -0.120917 2 O pz 12 -0.101379 1 Ru pz
Vector 17 Occ=0.000000D+00 E=-1.808053D-01
MO Center= -1.1D-01, -1.2D-07, 1.7D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.641202 1 Ru py 17 0.588781 1 Ru py
52 -0.233110 2 O py 19 0.206262 1 Ru d -2
56 -0.205967 2 O py 48 -0.179836 2 O py
8 -0.169195 1 Ru py 24 0.167646 1 Ru d -2
44 -0.120917 2 O py 11 -0.101379 1 Ru py
Vector 18 Occ=0.000000D+00 E=-1.095071D-01
MO Center= 1.1D+00, -4.9D-08, -3.4D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.449133 1 Ru s 54 -1.363858 2 O s
16 1.165091 1 Ru px 13 0.558026 1 Ru px
50 -0.362255 2 O s 55 0.356035 2 O px
5 0.203916 1 Ru s 33 0.199500 1 Ru d 2
51 0.176005 2 O px 23 0.173429 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-4.699939D-02
MO Center= -1.6D+00, -5.8D-07, 1.7D-08, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.954465 1 Ru s 5 -1.150402 1 Ru s
13 1.124281 1 Ru px 54 -1.104966 2 O s
16 -0.606552 1 Ru px 55 0.521374 2 O px
4 0.354751 1 Ru s 3 0.186929 1 Ru s
10 -0.138141 1 Ru px 2 -0.127609 1 Ru s
Vector 20 Occ=0.000000D+00 E=-9.685888D-03
MO Center= 1.8D-01, 4.7D-10, -1.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.474080 1 Ru pz 18 -1.192142 1 Ru pz
57 -0.277503 2 O pz 12 -0.215942 1 Ru pz
9 -0.196284 1 Ru pz 32 0.108624 1 Ru d 1
27 -0.082821 1 Ru d 1 22 -0.071825 1 Ru d 1
Vector 21 Occ=0.000000D+00 E=-9.685874D-03
MO Center= 1.8D-01, 6.2D-07, 2.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.474079 1 Ru py 17 -1.192142 1 Ru py
56 -0.277503 2 O py 11 -0.215942 1 Ru py
8 -0.196284 1 Ru py 29 -0.108624 1 Ru d -2
24 0.082821 1 Ru d -2 19 0.071825 1 Ru d -2
Vector 22 Occ=0.000000D+00 E= 3.977764D-02
MO Center= 1.0D+00, 6.2D-10, -1.6D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.549827 2 O pz 18 -0.851494 1 Ru pz
53 -0.580497 2 O pz 32 -0.126668 1 Ru d 1
45 -0.117218 2 O pz 49 -0.113959 2 O pz
15 0.101802 1 Ru pz 27 0.072566 1 Ru d 1
9 -0.069574 1 Ru pz 22 0.067021 1 Ru d 1
Vector 23 Occ=0.000000D+00 E= 3.977764D-02
MO Center= 1.0D+00, -8.5D-08, -6.9D-10, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.549827 2 O py 17 -0.851495 1 Ru py
52 -0.580497 2 O py 29 0.126668 1 Ru d -2
44 -0.117218 2 O py 48 -0.113959 2 O py
14 0.101802 1 Ru py 24 -0.072566 1 Ru d -2
8 -0.069574 1 Ru py 19 -0.067021 1 Ru d -2
Vector 24 Occ=0.000000D+00 E= 5.042492D-02
MO Center= 2.3D+00, 9.7D-08, -4.3D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.835985 2 O px 5 1.487732 1 Ru s
51 -0.546158 2 O px 6 -0.477485 1 Ru s
16 -0.466964 1 Ru px 13 0.249501 1 Ru px
50 -0.181449 2 O s 28 -0.176642 1 Ru d 2
4 -0.146480 1 Ru s 23 -0.138293 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 8.823583D-02
MO Center= 9.0D-01, 1.1D-07, -8.3D-11, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.265547 2 O s 6 -1.714901 1 Ru s
50 -1.461958 2 O s 16 -1.396307 1 Ru px
55 -1.167078 2 O px 5 -1.111877 1 Ru s
46 -0.155011 2 O s 23 0.126763 1 Ru d 2
28 0.124017 1 Ru d 2 47 0.109294 2 O px
Vector 26 Occ=0.000000D+00 E= 1.179301D-01
MO Center= -1.2D-01, -9.2D-10, -7.5D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.151811 1 Ru d -1 25 -0.574190 1 Ru d -1
20 -0.365726 1 Ru d -1
Vector 27 Occ=0.000000D+00 E= 1.550412D-01
MO Center= -1.2D-01, -8.2D-10, 5.2D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.031024 1 Ru d 0 33 0.595262 1 Ru d 2
26 -0.447589 1 Ru d 0 28 -0.258415 1 Ru d 2
21 -0.253313 1 Ru d 0 23 -0.146250 1 Ru d 2
Vector 28 Occ=0.000000D+00 E= 1.737638D-01
MO Center= 4.8D-02, -9.3D-11, -3.4D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.613990 1 Ru s 54 -2.288164 2 O s
55 1.663491 2 O px 13 1.486291 1 Ru px
33 -0.865302 1 Ru d 2 50 0.516491 2 O s
31 0.499582 1 Ru d 0 16 -0.476151 1 Ru px
28 0.407802 1 Ru d 2 4 -0.273247 1 Ru s
Vector 29 Occ=0.000000D+00 E= 2.373654D-01
MO Center= 2.3D-01, -1.7D-11, -5.3D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.615442 1 Ru d 1 57 1.114992 2 O pz
15 -0.619446 1 Ru pz 27 -0.543933 1 Ru d 1
18 -0.377285 1 Ru pz 22 -0.265108 1 Ru d 1
53 0.250932 2 O pz 9 0.064649 1 Ru pz
12 0.038191 1 Ru pz 49 -0.033990 2 O pz
Vector 30 Occ=0.000000D+00 E= 2.373654D-01
MO Center= 2.3D-01, -9.5D-09, 3.4D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.615442 1 Ru d -2 56 -1.114992 2 O py
14 0.619446 1 Ru py 24 -0.543933 1 Ru d -2
17 0.377285 1 Ru py 19 -0.265108 1 Ru d -2
52 -0.250932 2 O py 8 -0.064649 1 Ru py
11 -0.038191 1 Ru py 48 0.033990 2 O py
Vector 31 Occ=0.000000D+00 E= 3.179492D-01
MO Center= 5.5D-01, 3.5D-08, 3.8D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.579668 2 O s 5 -7.482051 1 Ru s
13 -5.891057 1 Ru px 55 -3.049894 2 O px
6 -2.243608 1 Ru s 33 -2.112579 1 Ru d 2
50 1.841643 2 O s 51 -1.388655 2 O px
31 1.219698 1 Ru d 0 4 0.969479 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.895958D-01
MO Center= 1.5D+00, -3.0D-08, -9.7D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.689244 2 O py 56 -0.867331 2 O py
48 -0.831888 2 O py 53 0.543581 2 O pz
17 0.320085 1 Ru py 57 -0.279098 2 O pz
49 -0.267693 2 O pz 44 -0.252421 2 O py
14 -0.242129 1 Ru py 11 0.121314 1 Ru py
Vector 33 Occ=0.000000D+00 E= 8.895958D-01
MO Center= 1.5D+00, -1.5D-09, 4.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.689244 2 O pz 57 -0.867331 2 O pz
49 -0.831888 2 O pz 52 -0.543581 2 O py
18 0.320085 1 Ru pz 56 0.279098 2 O py
48 0.267693 2 O py 45 -0.252421 2 O pz
15 -0.242129 1 Ru pz 12 0.121314 1 Ru pz
Vector 34 Occ=0.000000D+00 E= 8.923635D-01
MO Center= 1.9D+00, 3.3D-08, 4.4D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.270776 2 O s 5 3.124958 1 Ru s
51 2.874683 2 O px 13 2.532139 1 Ru px
50 -1.224806 2 O s 33 0.832421 1 Ru d 2
47 -0.834208 2 O px 6 0.701258 1 Ru s
31 -0.480599 1 Ru d 0 10 0.411828 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.101881D+00
MO Center= 5.3D-01, 3.2D-09, 1.9D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.372414 1 Ru py 14 -1.004168 1 Ru py
12 0.991656 1 Ru pz 8 -0.845256 1 Ru py
15 -0.725576 1 Ru pz 9 -0.610751 1 Ru pz
63 -0.436441 2 O d -2 66 0.315356 2 O d 1
56 0.312961 2 O py 17 0.232111 1 Ru py
Vector 36 Occ=0.000000D+00 E= 1.101881D+00
MO Center= 5.3D-01, -1.2D-09, 9.1D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.372414 1 Ru pz 15 -1.004168 1 Ru pz
11 -0.991656 1 Ru py 9 -0.845256 1 Ru pz
14 0.725576 1 Ru py 8 0.610751 1 Ru py
66 0.436441 2 O d 1 63 0.315356 2 O d -2
57 0.312961 2 O pz 18 0.232111 1 Ru pz
Vector 37 Occ=0.000000D+00 E= 1.198545D+00
MO Center= -6.7D-02, -9.2D-11, -2.7D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.199644 1 Ru px 50 -2.012152 2 O s
10 -1.585995 1 Ru px 5 1.532623 1 Ru s
7 1.089104 1 Ru px 46 1.032051 2 O s
55 0.682108 2 O px 28 0.581209 1 Ru d 2
16 -0.544384 1 Ru px 54 -0.507994 2 O s
Vector 38 Occ=0.000000D+00 E= 1.253704D+00
MO Center= 1.3D+00, -5.8D-10, -7.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.819938 2 O d 0 67 0.473391 2 O d 2
38 -0.232375 1 Ru f 1 40 -0.179997 1 Ru f 3
31 -0.164211 1 Ru d 0 26 0.099489 1 Ru d 0
33 -0.094807 1 Ru d 2 21 -0.061485 1 Ru d 0
28 0.057440 1 Ru d 2 23 -0.035498 1 Ru d 2
Vector 39 Occ=0.000000D+00 E= 1.256840D+00
MO Center= 1.4D+00, -2.4D-10, -2.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.954632 2 O d -1 35 0.271678 1 Ru f -2
30 -0.181548 1 Ru d -1 25 0.111549 1 Ru d -1
20 -0.072647 1 Ru d -1
Vector 40 Occ=0.000000D+00 E= 1.276342D+00
MO Center= 3.5D-01, 1.3D-08, 1.2D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.065186 1 Ru py 12 1.043265 1 Ru pz
8 -0.642161 1 Ru py 9 -0.628945 1 Ru pz
14 -0.560446 1 Ru py 15 -0.548913 1 Ru pz
63 0.421963 2 O d -2 66 -0.413279 2 O d 1
34 -0.285736 1 Ru f -3 17 0.237968 1 Ru py
Vector 41 Occ=0.000000D+00 E= 1.276342D+00
MO Center= 3.5D-01, -6.6D-10, -5.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -1.065186 1 Ru pz 11 1.043265 1 Ru py
9 0.642161 1 Ru pz 8 -0.628945 1 Ru py
15 0.560446 1 Ru pz 14 -0.548913 1 Ru py
66 0.421963 2 O d 1 63 0.413279 2 O d -2
34 -0.279856 1 Ru f -3 18 -0.237968 1 Ru pz
Vector 42 Occ=0.000000D+00 E= 1.297908D+00
MO Center= 1.3D+00, -5.5D-09, -5.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.645856 2 O s 54 -2.316234 2 O s
46 -1.352243 2 O s 3 0.847307 1 Ru s
5 0.817810 1 Ru s 4 -0.786843 1 Ru s
55 0.757074 2 O px 67 -0.545574 2 O d 2
6 0.495896 1 Ru s 33 -0.428048 1 Ru d 2
Vector 43 Occ=0.000000D+00 E= 1.387405D+00
MO Center= -2.2D-03, -6.4D-09, -9.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.794281 1 Ru s 4 -2.707957 1 Ru s
50 -2.469715 2 O s 3 2.434706 1 Ru s
10 1.404969 1 Ru px 51 1.275224 2 O px
13 1.264098 1 Ru px 54 -1.249012 2 O s
46 0.966334 2 O s 2 -0.676229 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.615100D+00
MO Center= -1.4D-01, 2.2D-09, 2.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.644062 1 Ru d -1 20 -1.211255 1 Ru d -1
30 -0.732200 1 Ru d -1 35 -0.109090 1 Ru f -2
64 -0.035462 2 O d -1
Vector 45 Occ=0.000000D+00 E= 1.643453D+00
MO Center= -1.5D-01, -6.6D-09, -5.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.415604 1 Ru d 0 21 -1.034443 1 Ru d 0
28 0.817299 1 Ru d 2 31 -0.631401 1 Ru d 0
23 -0.597236 1 Ru d 2 33 -0.364539 1 Ru d 2
38 0.137599 1 Ru f 1 40 0.106584 1 Ru f 3
Vector 46 Occ=0.000000D+00 E= 1.655843D+00
MO Center= -1.3D-01, -1.2D-09, 8.7D-10, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.669722 1 Ru f 0 36 -0.542591 1 Ru f -1
39 0.448109 1 Ru f 2 27 -0.208528 1 Ru d 1
34 -0.181047 1 Ru f -3 22 0.148991 1 Ru d 1
24 0.148022 1 Ru d -2 32 0.124477 1 Ru d 1
19 -0.105761 1 Ru d -2 29 -0.088359 1 Ru d -2
Vector 47 Occ=0.000000D+00 E= 1.655843D+00
MO Center= -1.3D-01, 8.4D-09, 5.9D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.764380 1 Ru f -1 37 0.475398 1 Ru f 0
39 0.318088 1 Ru f 2 34 0.255052 1 Ru f -3
24 -0.208528 1 Ru d -2 19 0.148991 1 Ru d -2
27 -0.148022 1 Ru d 1 29 0.124477 1 Ru d -2
22 0.105761 1 Ru d 1 32 0.088359 1 Ru d 1
Vector 48 Occ=0.000000D+00 E= 1.688172D+00
MO Center= 9.3D-02, 4.9D-09, 5.5D-09, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.744113 1 Ru f 1 40 0.576387 1 Ru f 3
65 0.305468 2 O d 0 26 -0.233180 1 Ru d 0
67 0.176362 2 O d 2 21 0.170707 1 Ru d 0
28 -0.134626 1 Ru d 2 23 0.098558 1 Ru d 2
31 0.061958 1 Ru d 0 33 0.035772 1 Ru d 2
Vector 49 Occ=0.000000D+00 E= 1.696357D+00
MO Center= -1.6D-01, -4.2D-09, -4.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.103786 1 Ru d 1 24 1.058362 1 Ru d -2
22 -0.769431 1 Ru d 1 19 -0.737766 1 Ru d -2
32 -0.649656 1 Ru d 1 29 -0.622921 1 Ru d -2
39 0.338553 1 Ru f 2 34 -0.286064 1 Ru f -3
57 -0.266863 2 O pz 56 0.255881 2 O py
Vector 50 Occ=0.000000D+00 E= 1.696357D+00
MO Center= -1.6D-01, -9.1D-09, -9.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.103786 1 Ru d -2 27 -1.058362 1 Ru d 1
19 -0.769431 1 Ru d -2 22 0.737766 1 Ru d 1
29 -0.649656 1 Ru d -2 32 0.622921 1 Ru d 1
39 -0.324620 1 Ru f 2 34 -0.298342 1 Ru f -3
56 0.266863 2 O py 57 0.255881 2 O pz
Vector 51 Occ=0.000000D+00 E= 1.711279D+00
MO Center= 5.7D-02, 4.4D-09, 4.4D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.957555 1 Ru f -2 64 -0.329384 2 O d -1
25 0.158503 1 Ru d -1 20 -0.115651 1 Ru d -1
30 -0.027094 1 Ru d -1
Vector 52 Occ=0.000000D+00 E= 1.794818D+00
MO Center= 1.1D-02, 3.0D-09, 3.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.299342 1 Ru s 54 -3.669249 2 O s
13 2.904308 1 Ru px 4 -2.641676 1 Ru s
3 2.166413 1 Ru s 50 -1.438065 2 O s
33 1.325983 1 Ru d 2 55 1.323511 2 O px
28 -0.849868 1 Ru d 2 51 0.800085 2 O px
Vector 53 Occ=0.000000D+00 E= 1.898849D+00
MO Center= 2.6D-01, 1.6D-10, 8.1D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.534832 1 Ru s 3 -1.276847 1 Ru s
5 -1.084483 1 Ru s 28 -0.988893 1 Ru d 2
23 0.772947 1 Ru d 2 26 0.570938 1 Ru d 0
46 0.485282 2 O s 21 -0.446261 1 Ru d 0
55 -0.446207 2 O px 54 0.408106 2 O s
Vector 54 Occ=0.000000D+00 E= 2.120898D+00
MO Center= 5.6D-01, -2.8D-11, -3.9D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.717483 1 Ru d -2 27 -0.625150 1 Ru d 1
63 0.600358 2 O d -2 34 0.576689 1 Ru f -3
66 -0.523097 2 O d 1 39 0.413005 1 Ru f 2
19 -0.397653 1 Ru d -2 52 -0.375691 2 O py
22 0.346479 1 Ru d 1 53 -0.327343 2 O pz
Vector 55 Occ=0.000000D+00 E= 2.120898D+00
MO Center= 5.6D-01, -3.2D-10, -3.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.717483 1 Ru d 1 24 0.625150 1 Ru d -2
66 0.600358 2 O d 1 63 0.523097 2 O d -2
34 0.502475 1 Ru f -3 39 -0.474005 1 Ru f 2
22 -0.397653 1 Ru d 1 53 0.375691 2 O pz
37 0.362298 1 Ru f 0 19 -0.346479 1 Ru d -2
Vector 56 Occ=0.000000D+00 E= 2.859398D+00
MO Center= 1.0D+00, 6.2D-10, 6.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.352330 2 O s 51 -2.724941 2 O px
10 -2.676287 1 Ru px 5 -2.269196 1 Ru s
4 -2.205930 1 Ru s 3 2.118935 1 Ru s
28 -1.250535 1 Ru d 2 67 1.200791 2 O d 2
13 -1.076055 1 Ru px 46 -1.009144 2 O s
Vector 57 Occ=0.000000D+00 E= 4.816295D+00
MO Center= 1.5D+00, -4.4D-11, 1.4D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.428278 2 O py 44 -1.191569 2 O py
52 -0.866584 2 O py 49 -0.562535 2 O pz
45 0.469306 2 O pz 53 0.341309 2 O pz
56 0.334310 2 O py 57 -0.131670 2 O pz
17 -0.103503 1 Ru py 29 0.071812 1 Ru d -2
Vector 58 Occ=0.000000D+00 E= 4.816295D+00
MO Center= 1.5D+00, -4.1D-11, -9.8D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.428278 2 O pz 45 -1.191569 2 O pz
53 -0.866584 2 O pz 48 0.562535 2 O py
44 -0.469306 2 O py 52 -0.341309 2 O py
57 0.334310 2 O pz 56 0.131670 2 O py
18 -0.103503 1 Ru pz 32 -0.071812 1 Ru d 1
Vector 59 Occ=0.000000D+00 E= 5.176651D+00
MO Center= 1.4D+00, 1.1D-10, 6.6D-11, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.674967 2 O px 43 -1.274736 2 O px
54 1.023747 2 O s 10 0.729563 1 Ru px
13 -0.637598 1 Ru px 51 -0.624519 2 O px
3 -0.617659 1 Ru s 4 0.606949 1 Ru s
28 0.565376 1 Ru d 2 5 -0.432268 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.497477D+00
MO Center= 1.5D+00, 1.2D-11, 1.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126554 2 O d -1 64 -0.523170 2 O d -1
30 0.044760 1 Ru d -1 35 0.034106 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.497496D+00
MO Center= 1.5D+00, 1.2D-11, 1.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975625 2 O d 0 62 0.563277 2 O d 2
65 -0.453136 2 O d 0 67 -0.261618 2 O d 2
31 0.039188 1 Ru d 0 38 -0.027016 1 Ru f 1
Vector 62 Occ=0.000000D+00 E= 6.610792D+00
MO Center= 1.5D+00, -6.4D-12, -6.0D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.897380 2 O d -2 61 -0.710124 2 O d 1
63 -0.504104 2 O d -2 66 0.398913 2 O d 1
24 -0.122310 1 Ru d -2 52 0.109625 2 O py
27 0.096788 1 Ru d 1 34 -0.089787 1 Ru f -3
11 -0.088425 1 Ru py 53 0.086750 2 O pz
Vector 63 Occ=0.000000D+00 E= 6.610792D+00
MO Center= 1.5D+00, -1.2D-11, -1.0D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.897380 2 O d 1 58 0.710124 2 O d -2
66 -0.504104 2 O d 1 63 -0.398913 2 O d -2
27 -0.122310 1 Ru d 1 53 -0.109625 2 O pz
24 -0.096788 1 Ru d -2 12 0.088425 1 Ru pz
52 0.086750 2 O py 39 0.073316 1 Ru f 2
Vector 64 Occ=0.000000D+00 E= 6.930559D+00
MO Center= 1.5D+00, -2.5D-12, -3.6D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.382893 1 Ru s 50 -1.165912 2 O s
51 1.055837 2 O px 62 1.029415 2 O d 2
54 -0.936649 2 O s 10 0.929689 1 Ru px
67 -0.891786 2 O d 2 13 0.688967 1 Ru px
4 0.659779 1 Ru s 60 -0.594333 2 O d 0
Vector 65 Occ=0.000000D+00 E= 2.789783D+01
MO Center= -9.8D-02, -3.2D-10, -3.2D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.265747 1 Ru s 3 -2.540860 1 Ru s
4 1.756586 1 Ru s 1 -1.704313 1 Ru s
5 -0.814201 1 Ru s 54 0.636667 2 O s
13 -0.378061 1 Ru px 10 0.314459 1 Ru px
55 -0.309105 2 O px 50 -0.173078 2 O s
Vector 66 Occ=0.000000D+00 E= 4.967001D+01
MO Center= 1.5D+00, 9.1D-14, 3.6D-14, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339865 2 O s 41 2.246968 2 O s
50 -0.515997 2 O s 46 0.326421 2 O s
5 0.271055 1 Ru s 13 0.205089 1 Ru px
51 0.189003 2 O px 10 0.096234 1 Ru px
33 0.086510 1 Ru d 2 31 -0.049947 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.608247D+01
MO Center= -1.2D-01, -2.4D-11, -2.4D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.951545 1 Ru s 2 -1.488815 1 Ru s
3 0.832432 1 Ru s 4 -0.550885 1 Ru s
5 0.258999 1 Ru s 54 -0.200176 2 O s
13 0.119262 1 Ru px 55 0.097181 2 O px
10 -0.092240 1 Ru px 50 0.048342 2 O s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.227082 0.000000 0.000000 -0.000038 0.000000 0.000000
2 O 2.890592 0.000000 0.000000 0.000038 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.46 |
----------------------------------------
| WALL | 0.00 | 0.46 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -169.60135152 -1.5D-09 0.00004 0.00004 0.00003 0.00006 25.2
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.64980 0.00004
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -169.60135152 -1.5D-09 0.00004 0.00004 0.00003 0.00006 25.2
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.64980 0.00004
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ru 44.0000 -0.12016644 0.00000000 0.00000000
2 O 8.0000 1.52963567 0.00000000 0.00000000
Atomic Mass
-----------
Ru 101.903700
O 15.994910
Effective nuclear repulsion energy (a.u.) 112.9046869758
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
13.1331456487 0.0000000000 0.0000000000
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.64980 -0.38610
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 Ru | 3.11767 | 1.64980
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 25.2s wall: 25.2s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
MetaGGA xc detected
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 27 5s4p2d
Ru Def2-TZVP 14 40 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -169.6013515170 3.83D-04 1.54D-04 25.4
Total DFT energy = -169.601351516977
One electron energy = -343.078317542492
Coulomb energy = 150.721838970155
Exchange-Corr. energy = -18.301122754017
Nuclear repulsion energy = 41.056249809376
Numeric. integr. density = 23.000001859120
Total iterative time = 0.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.994413D+01
MO Center= 1.5D+00, 1.1D-13, 1.7D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552629 2 O s 42 0.469586 2 O s
Vector 2 Occ=1.000000D+00 E=-3.542032D+00
MO Center= -1.2D-01, 1.9D-09, 1.8D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.864876 1 Ru s 2 -0.657043 1 Ru s
4 0.435511 1 Ru s 1 0.156177 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.388975D+00
MO Center= -9.7D-02, -2.0D-11, -2.6D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.845662 1 Ru px 10 0.173661 1 Ru px
46 0.047379 2 O s 47 -0.027581 2 O px
50 0.025454 2 O s
Vector 4 Occ=1.000000D+00 E=-2.355811D+00
MO Center= -1.2D-01, -2.7D-09, -2.6D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.626930 1 Ru py 9 0.589133 1 Ru pz
11 0.127456 1 Ru py 12 0.119772 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.355811D+00
MO Center= -1.2D-01, -3.6D-11, -1.5D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.626930 1 Ru pz 8 0.589133 1 Ru py
12 -0.127456 1 Ru pz 11 0.119772 1 Ru py
Vector 6 Occ=1.000000D+00 E=-1.343757D+00
MO Center= 1.4D+00, -2.7D-12, -5.9D-13, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.600129 2 O s 50 0.515104 2 O s
42 -0.204517 2 O s 7 -0.183684 1 Ru px
3 -0.142768 1 Ru s 41 -0.123803 2 O s
23 0.088046 1 Ru d 2 2 0.075360 1 Ru s
51 -0.067649 2 O px 28 0.058506 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.887719D-01
MO Center= 8.6D-01, 6.6D-10, -2.6D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.306031 1 Ru d -2 48 0.303133 2 O py
52 0.244576 2 O py 24 0.218622 1 Ru d -2
44 0.203358 2 O py 22 0.172983 1 Ru d 1
49 -0.171345 2 O pz 53 -0.138246 2 O pz
27 0.123575 1 Ru d 1 45 -0.114947 2 O pz
Vector 8 Occ=1.000000D+00 E=-7.887719D-01
MO Center= 8.6D-01, 1.1D-09, 1.9D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.306031 1 Ru d 1 49 -0.303133 2 O pz
53 -0.244576 2 O pz 27 0.218622 1 Ru d 1
45 -0.203358 2 O pz 19 -0.172983 1 Ru d -2
48 -0.171345 2 O py 52 -0.138246 2 O py
24 -0.123575 1 Ru d -2 44 -0.114947 2 O py
Vector 9 Occ=1.000000D+00 E=-7.579719D-01
MO Center= 1.0D+00, -1.6D-09, -1.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.359919 2 O px 23 -0.304095 1 Ru d 2
51 0.269545 2 O px 43 0.237089 2 O px
28 -0.217587 1 Ru d 2 21 0.175570 1 Ru d 0
50 0.151783 2 O s 46 0.150592 2 O s
3 0.148856 1 Ru s 26 0.125624 1 Ru d 0
Vector 10 Occ=1.000000D+00 E=-6.702256D-01
MO Center= -1.2D-01, -2.2D-11, -3.5D-12, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.591474 1 Ru d -1 25 0.418109 1 Ru d -1
30 0.167826 1 Ru d -1
Vector 11 Occ=1.000000D+00 E=-6.476885D-01
MO Center= -1.2D-01, -3.5D-10, -2.5D-10, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.512967 1 Ru d 0 26 0.355093 1 Ru d 0
23 0.296162 1 Ru d 2 28 0.205013 1 Ru d 2
31 0.155138 1 Ru d 0 33 0.089569 1 Ru d 2
Vector 12 Occ=1.000000D+00 E=-5.903712D-01
MO Center= 4.4D-01, -3.1D-09, -2.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.366798 1 Ru d -2 22 -0.322505 1 Ru d 1
24 0.254308 1 Ru d -2 52 -0.242630 2 O py
48 -0.235766 2 O py 27 -0.223599 1 Ru d 1
53 -0.213331 2 O pz 49 -0.207296 2 O pz
44 -0.161476 2 O py 45 -0.141977 2 O pz
Vector 13 Occ=1.000000D+00 E=-5.903712D-01
MO Center= 4.4D-01, 4.5D-10, 2.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.366798 1 Ru d 1 19 0.322505 1 Ru d -2
27 0.254308 1 Ru d 1 53 0.242630 2 O pz
49 0.235766 2 O pz 24 0.223599 1 Ru d -2
52 -0.213331 2 O py 48 -0.207296 2 O py
45 0.161476 2 O pz 44 -0.141977 2 O py
Vector 14 Occ=0.000000D+00 E=-3.598025D-01
MO Center= 7.7D-02, 1.1D-08, 1.0D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.659600 1 Ru s 3 -0.402649 1 Ru s
23 -0.262053 1 Ru d 2 4 -0.234394 1 Ru s
2 0.219210 1 Ru s 6 0.205921 1 Ru s
28 -0.194732 1 Ru d 2 51 -0.182658 2 O px
47 -0.168123 2 O px 21 0.151296 1 Ru d 0
Vector 15 Occ=0.000000D+00 E=-2.642131D-01
MO Center= -7.9D-01, -9.6D-10, -1.2D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.572487 1 Ru s 6 0.409060 1 Ru s
7 0.291661 1 Ru px 51 0.281777 2 O px
50 -0.231299 2 O s 13 -0.226959 1 Ru px
23 0.223676 1 Ru d 2 47 0.210698 2 O px
33 0.198948 1 Ru d 2 16 -0.196939 1 Ru px
Vector 16 Occ=0.000000D+00 E=-1.707951D-01
MO Center= -2.5D-01, 7.6D-11, 1.1D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.553621 1 Ru py 18 -0.537236 1 Ru pz
14 0.316764 1 Ru py 15 -0.307389 1 Ru pz
8 -0.153073 1 Ru py 9 0.148542 1 Ru pz
56 -0.099717 2 O py 57 0.096766 2 O pz
52 -0.084929 2 O py 53 0.082416 2 O pz
Vector 17 Occ=0.000000D+00 E=-1.707951D-01
MO Center= -2.5D-01, -1.0D-08, -1.1D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.553621 1 Ru pz 17 0.537236 1 Ru py
15 0.316764 1 Ru pz 14 0.307389 1 Ru py
9 -0.153073 1 Ru pz 8 -0.148542 1 Ru py
57 -0.099717 2 O pz 56 -0.096766 2 O py
53 -0.084929 2 O pz 52 -0.082416 2 O py
Vector 18 Occ=0.000000D+00 E=-1.179205D-01
MO Center= 9.5D-01, 1.6D-09, 2.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.381133 1 Ru s 54 -1.319672 2 O s
16 1.248902 1 Ru px 13 0.469825 1 Ru px
50 -0.305341 2 O s 55 0.258496 2 O px
33 0.188058 1 Ru d 2 51 0.159902 2 O px
5 0.151594 1 Ru s 23 0.149006 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-6.952632D-02
MO Center= -1.5D+00, 6.4D-09, 1.2D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.005791 1 Ru s 13 1.205058 1 Ru px
54 -1.203585 2 O s 5 -1.036503 1 Ru s
16 -0.573603 1 Ru px 55 0.571996 2 O px
4 0.302112 1 Ru s 3 0.226099 1 Ru s
2 -0.137965 1 Ru s 10 -0.135475 1 Ru px
Vector 20 Occ=0.000000D+00 E=-7.611046D-03
MO Center= -1.6D-01, -5.0D-09, -1.1D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.395400 1 Ru pz 18 -1.143804 1 Ru pz
14 0.596496 1 Ru py 17 -0.488945 1 Ru py
9 -0.250171 1 Ru pz 12 -0.161110 1 Ru pz
53 -0.119688 2 O pz 8 -0.106942 1 Ru py
11 -0.068870 1 Ru py 22 -0.051975 1 Ru d 1
Vector 21 Occ=0.000000D+00 E=-7.611045D-03
MO Center= -1.6D-01, -1.1D-09, 7.9D-11, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.395400 1 Ru py 17 -1.143804 1 Ru py
15 -0.596496 1 Ru pz 18 0.488945 1 Ru pz
8 -0.250171 1 Ru py 11 -0.161110 1 Ru py
52 -0.119688 2 O py 9 0.106942 1 Ru pz
12 0.068870 1 Ru pz 19 0.051975 1 Ru d -2
Vector 22 Occ=0.000000D+00 E= 3.201792D-02
MO Center= 1.4D+00, -1.6D-10, 2.2D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.342421 2 O pz 56 -0.928887 2 O py
18 -0.502468 1 Ru pz 53 -0.408184 2 O pz
17 0.347682 1 Ru py 52 0.282443 2 O py
15 -0.251517 1 Ru pz 14 0.174037 1 Ru py
45 -0.083078 2 O pz 49 -0.072685 2 O pz
Vector 23 Occ=0.000000D+00 E= 3.201792D-02
MO Center= 1.4D+00, -5.5D-10, -3.7D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.342421 2 O py 57 0.928887 2 O pz
17 -0.502468 1 Ru py 52 -0.408184 2 O py
18 -0.347682 1 Ru pz 53 -0.282443 2 O pz
14 -0.251517 1 Ru py 15 -0.174037 1 Ru pz
44 -0.083078 2 O py 48 -0.072685 2 O py
Vector 24 Occ=0.000000D+00 E= 4.934695D-02
MO Center= 2.5D+00, 3.3D-09, 2.5D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.953121 2 O px 5 1.622981 1 Ru s
51 -0.524377 2 O px 16 -0.406509 1 Ru px
6 -0.389067 1 Ru s 13 0.294659 1 Ru px
54 -0.264516 2 O s 4 -0.146880 1 Ru s
28 -0.141914 1 Ru d 2 23 -0.118648 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 8.402836D-02
MO Center= 9.1D-01, -1.5D-09, -2.2D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.402150 2 O s 6 -1.804536 1 Ru s
16 -1.406062 1 Ru px 50 -1.359653 2 O s
5 -1.169737 1 Ru s 55 -1.123467 2 O px
46 -0.168511 2 O s 23 0.128212 1 Ru d 2
28 0.125011 1 Ru d 2 47 0.103859 2 O px
Vector 26 Occ=0.000000D+00 E= 1.690063D-01
MO Center= -1.1D-01, -3.1D-10, -1.9D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.027281 1 Ru d 0 33 0.593101 1 Ru d 2
26 -0.413009 1 Ru d 0 21 -0.249795 1 Ru d 0
28 -0.238451 1 Ru d 2 23 -0.144219 1 Ru d 2
Vector 27 Occ=0.000000D+00 E= 1.804521D-01
MO Center= -1.1D-01, 2.9D-10, 3.6D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.179010 1 Ru d -1 25 -0.455570 1 Ru d -1
20 -0.296697 1 Ru d -1
Vector 28 Occ=0.000000D+00 E= 1.993175D-01
MO Center= 1.8D-01, 5.3D-10, 3.4D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.787561 2 O s 5 3.738121 1 Ru s
13 2.400335 1 Ru px 55 2.073121 2 O px
33 -0.511132 1 Ru d 2 6 0.447222 1 Ru s
51 0.426778 2 O px 4 -0.397316 1 Ru s
28 0.341846 1 Ru d 2 31 0.295102 1 Ru d 0
Vector 29 Occ=0.000000D+00 E= 2.645946D-01
MO Center= 9.7D-02, -1.6D-09, 8.5D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.335947 1 Ru d -2 32 0.903217 1 Ru d 1
56 -0.848278 2 O py 57 0.573510 2 O pz
14 0.466749 1 Ru py 24 -0.393113 1 Ru d -2
15 -0.315563 1 Ru pz 17 0.280940 1 Ru py
27 -0.265779 1 Ru d 1 52 -0.229822 2 O py
Vector 30 Occ=0.000000D+00 E= 2.645946D-01
MO Center= 9.7D-02, -4.0D-09, -5.8D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.335947 1 Ru d 1 29 -0.903217 1 Ru d -2
57 0.848278 2 O pz 56 0.573510 2 O py
15 -0.466749 1 Ru pz 27 -0.393113 1 Ru d 1
14 -0.315563 1 Ru py 18 -0.280940 1 Ru pz
24 0.265779 1 Ru d -2 53 0.229822 2 O pz
Vector 31 Occ=0.000000D+00 E= 3.457303D-01
MO Center= 3.0D-01, 5.7D-09, 4.9D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.846957 2 O s 5 -6.801405 1 Ru s
13 -5.474527 1 Ru px 55 -2.692230 2 O px
33 -2.199221 1 Ru d 2 6 -2.101801 1 Ru s
50 1.897507 2 O s 51 -1.292591 2 O px
31 1.269721 1 Ru d 0 4 0.879415 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.516487D-01
MO Center= 1.4D+00, -2.2D-10, 1.0D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.565219 2 O py 53 -0.872193 2 O pz
56 -0.799414 2 O py 48 -0.727945 2 O py
57 0.445460 2 O pz 49 0.405636 2 O pz
17 0.300333 1 Ru py 14 -0.247525 1 Ru py
44 -0.227741 2 O py 18 -0.167356 1 Ru pz
Vector 33 Occ=0.000000D+00 E= 8.516487D-01
MO Center= 1.4D+00, -2.6D-10, -4.6D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.565219 2 O pz 52 0.872193 2 O py
57 -0.799414 2 O pz 49 -0.727945 2 O pz
56 -0.445460 2 O py 48 -0.405636 2 O py
18 0.300333 1 Ru pz 15 -0.247525 1 Ru pz
45 -0.227741 2 O pz 17 0.167356 1 Ru py
Vector 34 Occ=0.000000D+00 E= 8.936821D-01
MO Center= 2.0D+00, 4.9D-10, 3.0D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.386576 2 O s 5 3.137534 1 Ru s
51 2.856708 2 O px 13 2.525078 1 Ru px
50 -1.091168 2 O s 33 0.828127 1 Ru d 2
47 -0.820257 2 O px 6 0.734443 1 Ru s
31 -0.478120 1 Ru d 0 10 0.421923 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.079870D+00
MO Center= 6.0D-01, 3.9D-09, -1.6D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.496337 1 Ru py 14 -1.139560 1 Ru py
8 -0.912270 1 Ru py 12 -0.575138 1 Ru pz
63 -0.525363 2 O d -2 15 0.438006 1 Ru pz
56 0.383367 2 O py 9 0.350644 1 Ru pz
17 0.249959 1 Ru py 34 0.246162 1 Ru f -3
Vector 36 Occ=0.000000D+00 E= 1.079870D+00
MO Center= 6.0D-01, 3.2D-09, 8.6D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.496337 1 Ru pz 15 -1.139560 1 Ru pz
9 -0.912270 1 Ru pz 11 0.575138 1 Ru py
66 0.525363 2 O d 1 14 -0.438006 1 Ru py
57 0.383367 2 O pz 8 -0.350644 1 Ru py
18 0.249959 1 Ru pz 63 -0.201931 2 O d -2
Vector 37 Occ=0.000000D+00 E= 1.186542D+00
MO Center= -1.3D-01, 5.1D-10, 5.3D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.362566 1 Ru px 50 -2.013270 2 O s
5 1.649415 1 Ru s 10 -1.623680 1 Ru px
7 1.102161 1 Ru px 46 0.998253 2 O s
55 0.728187 2 O px 54 -0.704450 2 O s
28 0.567120 1 Ru d 2 16 -0.533479 1 Ru px
Vector 38 Occ=0.000000D+00 E= 1.227679D+00
MO Center= 1.3D+00, -3.0D-11, -2.3D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.935756 2 O d -1 35 0.319785 1 Ru f -2
30 -0.178721 1 Ru d -1 25 0.081758 1 Ru d -1
20 -0.041006 1 Ru d -1
Vector 39 Occ=0.000000D+00 E= 1.229134D+00
MO Center= 1.3D+00, -2.4D-11, -3.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.813898 2 O d 0 67 0.469904 2 O d 2
38 -0.244107 1 Ru f 1 40 -0.189085 1 Ru f 3
31 -0.155744 1 Ru d 0 33 -0.089919 1 Ru d 2
26 0.076046 1 Ru d 0 28 0.043905 1 Ru d 2
21 -0.040685 1 Ru d 0
Vector 40 Occ=0.000000D+00 E= 1.254936D+00
MO Center= 2.7D-01, 1.9D-08, 3.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.412550 1 Ru pz 9 -0.847461 1 Ru pz
15 -0.787679 1 Ru pz 11 0.761659 1 Ru py
66 -0.483120 2 O d 1 8 -0.456958 1 Ru py
14 -0.424723 1 Ru py 18 0.311408 1 Ru pz
39 -0.294979 1 Ru f 2 63 0.260502 2 O d -2
Vector 41 Occ=0.000000D+00 E= 1.254936D+00
MO Center= 2.7D-01, 1.1D-08, -5.9D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.412550 1 Ru py 8 -0.847461 1 Ru py
14 -0.787679 1 Ru py 12 -0.761659 1 Ru pz
63 0.483120 2 O d -2 9 0.456958 1 Ru pz
15 0.424723 1 Ru pz 34 -0.344113 1 Ru f -3
17 0.311408 1 Ru py 66 0.260502 2 O d 1
Vector 42 Occ=0.000000D+00 E= 1.283102D+00
MO Center= 1.3D+00, -8.2D-09, -8.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.729011 2 O s 54 -2.288730 2 O s
46 -1.366161 2 O s 3 0.859167 1 Ru s
4 -0.803309 1 Ru s 55 0.768229 2 O px
5 0.753109 1 Ru s 67 -0.536045 2 O d 2
6 0.496345 1 Ru s 10 -0.459808 1 Ru px
Vector 43 Occ=0.000000D+00 E= 1.349561D+00
MO Center= 1.5D-02, -2.5D-08, -2.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.731537 1 Ru s 4 -2.655244 1 Ru s
50 -2.414659 2 O s 3 2.380021 1 Ru s
10 1.353206 1 Ru px 51 1.264275 2 O px
13 1.206963 1 Ru px 54 -1.184293 2 O s
46 0.960858 2 O s 2 -0.660624 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.577774D+00
MO Center= -1.2D-01, 1.6D-09, 1.6D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.705717 1 Ru f -1 37 0.536951 1 Ru f 0
39 0.427162 1 Ru f 2 34 0.172497 1 Ru f -3
24 0.037507 1 Ru d -2 27 0.035424 1 Ru d 1
19 -0.027727 1 Ru d -2 22 -0.026187 1 Ru d 1
29 -0.025956 1 Ru d -2
Vector 45 Occ=0.000000D+00 E= 1.577774D+00
MO Center= -1.2D-01, 1.5D-09, 1.5D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.666516 1 Ru f -1 37 -0.568533 1 Ru f 0
39 -0.452286 1 Ru f 2 34 0.162915 1 Ru f -3
27 -0.037507 1 Ru d 1 24 0.035424 1 Ru d -2
22 0.027727 1 Ru d 1 19 -0.026187 1 Ru d -2
32 0.025956 1 Ru d 1
Vector 46 Occ=0.000000D+00 E= 1.594289D+00
MO Center= -1.5D-01, -5.6D-10, -5.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.291266 1 Ru d -1 20 -0.924801 1 Ru d -1
30 -0.625809 1 Ru d -1 35 -0.614780 1 Ru f -2
64 0.201602 2 O d -1
Vector 47 Occ=0.000000D+00 E= 1.609252D+00
MO Center= -1.4D-01, -1.4D-10, -1.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.042287 1 Ru d 0 21 -0.749467 1 Ru d 0
28 0.601765 1 Ru d 2 38 0.530385 1 Ru f 1
31 -0.501232 1 Ru d 0 23 -0.432705 1 Ru d 2
40 0.410834 1 Ru f 3 33 -0.289386 1 Ru d 2
65 0.185694 2 O d 0 67 0.107211 2 O d 2
Vector 48 Occ=0.000000D+00 E= 1.628390D+00
MO Center= 1.2D-01, 1.0D-09, 1.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.064682 1 Ru d -1 20 -0.766055 1 Ru d -1
35 0.722756 1 Ru f -2 30 -0.441706 1 Ru d -1
64 -0.314206 2 O d -1
Vector 49 Occ=0.000000D+00 E= 1.643787D+00
MO Center= 9.7D-02, 1.9D-09, 1.7D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.001826 1 Ru d 0 21 -0.722735 1 Ru d 0
28 0.578404 1 Ru d 2 38 -0.534529 1 Ru f 1
23 -0.417271 1 Ru d 2 31 -0.415736 1 Ru d 0
40 -0.414045 1 Ru f 3 65 -0.253728 2 O d 0
33 -0.240025 1 Ru d 2 67 -0.146490 2 O d 2
Vector 50 Occ=0.000000D+00 E= 1.659865D+00
MO Center= -1.8D-01, -8.9D-09, -8.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.130610 1 Ru d -2 27 -1.053573 1 Ru d 1
19 -0.777211 1 Ru d -2 22 0.724254 1 Ru d 1
29 -0.700161 1 Ru d -2 32 0.652453 1 Ru d 1
34 -0.346083 1 Ru f -3 56 0.281568 2 O py
57 0.262383 2 O pz 39 -0.244322 1 Ru f 2
Vector 51 Occ=0.000000D+00 E= 1.659865D+00
MO Center= -1.8D-01, -2.9D-09, -3.5D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.130610 1 Ru d 1 24 1.053573 1 Ru d -2
22 -0.777211 1 Ru d 1 19 -0.724254 1 Ru d -2
32 -0.700161 1 Ru d 1 29 -0.652453 1 Ru d -2
34 -0.322502 1 Ru f -3 57 -0.281568 2 O pz
39 0.262186 1 Ru f 2 56 0.262383 2 O py
Vector 52 Occ=0.000000D+00 E= 1.767520D+00
MO Center= -3.3D-03, 4.0D-09, 3.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.615608 1 Ru s 54 -3.799601 2 O s
13 3.047131 1 Ru px 4 -2.904534 1 Ru s
3 2.367831 1 Ru s 50 -1.525433 2 O s
55 1.411736 2 O px 33 1.318161 1 Ru d 2
51 0.806687 2 O px 31 -0.761041 1 Ru d 0
Vector 53 Occ=0.000000D+00 E= 1.878907D+00
MO Center= 2.5D-01, -1.4D-09, -1.4D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.180816 1 Ru s 28 -1.124300 1 Ru d 2
3 -0.989265 1 Ru s 23 0.859198 1 Ru d 2
26 0.649115 1 Ru d 0 33 0.541593 1 Ru d 2
46 0.518950 2 O s 5 -0.503823 1 Ru s
21 -0.496058 1 Ru d 0 51 0.491221 2 O px
Vector 54 Occ=0.000000D+00 E= 2.086367D+00
MO Center= 5.8D-01, -1.3D-10, -5.7D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.918307 1 Ru d -2 63 0.738210 2 O d -2
34 0.685347 1 Ru f -3 19 -0.508578 1 Ru d -2
52 -0.462169 2 O py 27 -0.398035 1 Ru d 1
11 0.385351 1 Ru py 66 -0.319973 2 O d 1
39 0.240854 1 Ru f 2 8 -0.221545 1 Ru py
Vector 55 Occ=0.000000D+00 E= 2.086367D+00
MO Center= 5.8D-01, -2.2D-11, -6.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.918307 1 Ru d 1 66 0.738210 2 O d 1
39 -0.555674 1 Ru f 2 22 -0.508578 1 Ru d 1
53 0.462169 2 O pz 37 0.436480 1 Ru f 0
24 0.398035 1 Ru d -2 12 -0.385351 1 Ru pz
63 0.319973 2 O d -2 34 0.297060 1 Ru f -3
Vector 56 Occ=0.000000D+00 E= 2.849512D+00
MO Center= 1.1D+00, 7.7D-10, 7.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.352010 2 O s 51 -2.731938 2 O px
10 -2.681871 1 Ru px 5 -2.283420 1 Ru s
4 -2.181848 1 Ru s 3 2.092799 1 Ru s
28 -1.260999 1 Ru d 2 67 1.200554 2 O d 2
13 -1.079299 1 Ru px 46 -1.001915 2 O s
Vector 57 Occ=0.000000D+00 E= 4.770471D+00
MO Center= 1.5D+00, -1.2D-11, 5.7D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.368548 2 O py 44 -1.128774 2 O py
52 -0.835579 2 O py 49 -0.720546 2 O pz
45 0.594304 2 O pz 53 0.439936 2 O pz
56 0.320802 2 O py 57 -0.168904 2 O pz
17 -0.099337 1 Ru py 29 0.070537 1 Ru d -2
Vector 58 Occ=0.000000D+00 E= 4.770471D+00
MO Center= 1.5D+00, -2.2D-11, -4.1D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.368548 2 O pz 45 -1.128774 2 O pz
53 -0.835579 2 O pz 48 0.720546 2 O py
44 -0.594304 2 O py 52 -0.439936 2 O py
57 0.320802 2 O pz 56 0.168904 2 O py
18 -0.099337 1 Ru pz 32 -0.070537 1 Ru d 1
Vector 59 Occ=0.000000D+00 E= 5.172680D+00
MO Center= 1.4D+00, 4.5D-11, 4.4D-11, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.678235 2 O px 43 -1.273478 2 O px
54 1.027752 2 O s 10 0.738834 1 Ru px
13 -0.645022 1 Ru px 51 -0.624786 2 O px
3 -0.620717 1 Ru s 4 0.611958 1 Ru s
28 0.572907 1 Ru d 2 5 -0.435558 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.406552D+00
MO Center= 1.5D+00, 4.4D-12, 5.0D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126542 2 O d -1 64 -0.528666 2 O d -1
30 0.046232 1 Ru d -1 35 0.034442 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.406649D+00
MO Center= 1.5D+00, 4.8D-12, 5.3D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975613 2 O d 0 62 0.563271 2 O d 2
65 -0.457853 2 O d 0 67 -0.264342 2 O d 2
31 0.039834 1 Ru d 0 38 -0.027286 1 Ru f 1
Vector 62 Occ=0.000000D+00 E= 6.574987D+00
MO Center= 1.5D+00, -1.3D-12, -7.1D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.977027 2 O d -2 61 0.595656 2 O d 1
63 -0.552049 2 O d -2 66 -0.336563 2 O d 1
24 -0.133180 1 Ru d -2 52 0.123996 2 O py
34 -0.098187 1 Ru f -3 11 -0.096354 1 Ru py
27 -0.081195 1 Ru d 1 53 -0.075596 2 O pz
Vector 63 Occ=0.000000D+00 E= 6.574987D+00
MO Center= 1.5D+00, 2.8D-12, 7.1D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.977027 2 O d 1 58 -0.595656 2 O d -2
66 -0.552049 2 O d 1 63 0.336563 2 O d -2
27 -0.133180 1 Ru d 1 53 -0.123996 2 O pz
12 0.096354 1 Ru pz 24 0.081195 1 Ru d -2
39 0.080179 1 Ru f 2 52 -0.075596 2 O py
Vector 64 Occ=0.000000D+00 E= 6.896766D+00
MO Center= 1.6D+00, -6.2D-12, -6.0D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.399231 1 Ru s 50 -1.189007 2 O s
51 1.071131 2 O px 62 1.029439 2 O d 2
54 -0.943007 2 O s 10 0.938137 1 Ru px
67 -0.897736 2 O d 2 13 0.699276 1 Ru px
4 0.663574 1 Ru s 3 -0.591420 1 Ru s
Vector 65 Occ=0.000000D+00 E= 2.792782D+01
MO Center= -9.8D-02, -3.8D-10, -3.8D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.265664 1 Ru s 3 -2.539187 1 Ru s
4 1.755289 1 Ru s 1 -1.704935 1 Ru s
5 -0.813975 1 Ru s 54 0.636306 2 O s
13 -0.377882 1 Ru px 10 0.314570 1 Ru px
55 -0.308925 2 O px 50 -0.172981 2 O s
Vector 66 Occ=0.000000D+00 E= 4.968522D+01
MO Center= 1.5D+00, -8.6D-14, -8.2D-14, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339796 2 O s 41 2.247025 2 O s
50 -0.515997 2 O s 46 0.326251 2 O s
5 0.271219 1 Ru s 13 0.205252 1 Ru px
51 0.189077 2 O px 10 0.096169 1 Ru px
33 0.086590 1 Ru d 2 31 -0.049992 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.609067D+01
MO Center= -1.2D-01, -2.8D-11, -2.8D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.950872 1 Ru s 2 -1.487528 1 Ru s
3 0.831416 1 Ru s 4 -0.550159 1 Ru s
5 0.258679 1 Ru s 54 -0.199909 2 O s
13 0.119108 1 Ru px 55 0.097052 2 O px
10 -0.092146 1 Ru px 50 0.048276 2 O s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.992584D+01
MO Center= 1.5D+00, 1.2D-13, 1.4D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552934 2 O s 42 0.469737 2 O s
Vector 2 Occ=1.000000D+00 E=-3.461768D+00
MO Center= -1.2D-01, 2.6D-09, 2.6D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.867597 1 Ru s 2 -0.657637 1 Ru s
4 0.434564 1 Ru s 1 0.156167 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.303999D+00
MO Center= -8.8D-02, -2.0D-11, -3.5D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.845168 1 Ru px 10 0.169365 1 Ru px
46 0.048546 2 O s 50 0.037816 2 O s
47 -0.028917 2 O px
Vector 4 Occ=1.000000D+00 E=-2.250838D+00
MO Center= -1.2D-01, 8.1D-11, 1.2D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.612353 1 Ru pz 8 0.608711 1 Ru py
12 -0.120380 1 Ru pz 11 0.119664 1 Ru py
Vector 5 Occ=1.000000D+00 E=-2.250838D+00
MO Center= -1.2D-01, -2.4D-09, -2.4D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.612353 1 Ru py 9 0.608711 1 Ru pz
11 0.120380 1 Ru py 12 0.119664 1 Ru pz
Vector 6 Occ=1.000000D+00 E=-1.271933D+00
MO Center= 1.3D+00, -4.9D-12, -8.6D-12, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.576517 2 O s 50 0.517879 2 O s
7 -0.201819 1 Ru px 42 -0.199356 2 O s
3 -0.148280 1 Ru s 41 -0.121176 2 O s
23 0.090671 1 Ru d 2 2 0.080060 1 Ru s
51 -0.070779 2 O px 28 0.062617 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-7.206599D-01
MO Center= 1.1D+00, -1.4D-09, -1.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.368012 2 O px 51 0.285229 2 O px
23 -0.277225 1 Ru d 2 43 0.243371 2 O px
28 -0.200990 1 Ru d 2 50 0.171461 2 O s
21 0.160056 1 Ru d 0 3 0.151256 1 Ru s
46 0.149531 2 O s 26 0.116042 1 Ru d 0
Vector 8 Occ=1.000000D+00 E=-6.732622D-01
MO Center= 8.6D-01, -1.8D-10, -1.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.240261 1 Ru d 1 19 0.229407 1 Ru d -2
49 -0.230441 2 O pz 48 0.220031 2 O py
53 -0.215510 2 O pz 52 0.205775 2 O py
27 0.177490 1 Ru d 1 24 0.169472 1 Ru d -2
45 -0.151885 2 O pz 44 0.145023 2 O py
Vector 9 Occ=1.000000D+00 E=-6.732622D-01
MO Center= 8.6D-01, 9.0D-10, 8.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.240261 1 Ru d -2 22 -0.229407 1 Ru d 1
48 0.230441 2 O py 49 0.220031 2 O pz
52 0.215510 2 O py 53 0.205775 2 O pz
24 0.177490 1 Ru d -2 27 -0.169472 1 Ru d 1
44 0.151885 2 O py 45 0.145023 2 O pz
Vector 10 Occ=1.000000D+00 E=-6.019599D-01
MO Center= -1.2D-01, 6.6D-10, 6.6D-10, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.494038 1 Ru d 0 26 0.352029 1 Ru d 0
23 0.285233 1 Ru d 2 28 0.203244 1 Ru d 2
31 0.187805 1 Ru d 0 33 0.108429 1 Ru d 2
Vector 11 Occ=0.000000D+00 E=-3.626153D-01
MO Center= -1.9D-01, 4.3D-09, 4.3D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.545179 1 Ru s 3 -0.329050 1 Ru s
4 -0.305109 1 Ru s 13 -0.285106 1 Ru px
6 0.224705 1 Ru s 33 -0.204485 1 Ru d 2
2 0.197834 1 Ru s 23 -0.197635 1 Ru d 2
54 0.169191 2 O s 51 -0.151802 2 O px
Vector 12 Occ=0.000000D+00 E=-3.552855D-01
MO Center= -1.2D-01, 3.3D-09, 3.4D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.511957 1 Ru d -1 30 0.374924 1 Ru d -1
25 0.346054 1 Ru d -1
Vector 13 Occ=0.000000D+00 E=-3.153108D-01
MO Center= 1.9D-01, -4.4D-10, -1.6D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.358251 1 Ru d 1 53 0.272445 2 O pz
15 0.239788 1 Ru pz 27 0.238547 1 Ru d 1
32 0.231111 1 Ru d 1 19 0.223507 1 Ru d -2
49 0.212193 2 O pz 52 -0.169974 2 O py
14 -0.149599 1 Ru py 24 0.148826 1 Ru d -2
Vector 14 Occ=0.000000D+00 E=-3.153108D-01
MO Center= 1.9D-01, -1.3D-08, -1.2D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.358251 1 Ru d -2 52 -0.272445 2 O py
14 -0.239788 1 Ru py 24 0.238547 1 Ru d -2
29 0.231111 1 Ru d -2 22 -0.223507 1 Ru d 1
48 -0.212193 2 O py 53 -0.169974 2 O pz
15 -0.149599 1 Ru pz 27 -0.148826 1 Ru d 1
Vector 15 Occ=0.000000D+00 E=-2.664603D-01
MO Center= -7.2D-01, 6.2D-09, 6.2D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.440461 1 Ru px 6 -0.270538 1 Ru s
7 -0.265990 1 Ru px 51 -0.258850 2 O px
23 -0.246926 1 Ru d 2 5 -0.237390 1 Ru s
16 0.231060 1 Ru px 33 -0.229106 1 Ru d 2
47 -0.212105 2 O px 28 -0.178015 1 Ru d 2
Vector 16 Occ=0.000000D+00 E=-1.808053D-01
MO Center= -1.1D-01, 1.1D-09, 3.1D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.589471 1 Ru py 17 0.541279 1 Ru py
15 0.252361 1 Ru pz 18 0.231729 1 Ru pz
52 -0.214303 2 O py 19 0.189621 1 Ru d -2
56 -0.189350 2 O py 48 -0.165327 2 O py
8 -0.155545 1 Ru py 24 0.154120 1 Ru d -2
Vector 17 Occ=0.000000D+00 E=-1.808053D-01
MO Center= -1.1D-01, 1.1D-09, -1.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.589471 1 Ru pz 18 0.541279 1 Ru pz
14 -0.252361 1 Ru py 17 -0.231729 1 Ru py
53 -0.214303 2 O pz 22 -0.189621 1 Ru d 1
57 -0.189350 2 O pz 49 -0.165327 2 O pz
9 -0.155545 1 Ru pz 27 -0.154120 1 Ru d 1
Vector 18 Occ=0.000000D+00 E=-1.095071D-01
MO Center= 1.1D+00, -2.7D-09, -3.2D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.449133 1 Ru s 54 -1.363859 2 O s
16 1.165091 1 Ru px 13 0.558026 1 Ru px
50 -0.362255 2 O s 55 0.356035 2 O px
5 0.203916 1 Ru s 33 0.199500 1 Ru d 2
51 0.176005 2 O px 23 0.173429 1 Ru d 2
Vector 19 Occ=0.000000D+00 E=-4.699940D-02
MO Center= -1.6D+00, 2.7D-08, 2.4D-08, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.954465 1 Ru s 5 -1.150402 1 Ru s
13 1.124281 1 Ru px 54 -1.104967 2 O s
16 -0.606552 1 Ru px 55 0.521374 2 O px
4 0.354751 1 Ru s 3 0.186929 1 Ru s
10 -0.138141 1 Ru px 2 -0.127609 1 Ru s
Vector 20 Occ=0.000000D+00 E=-9.685888D-03
MO Center= 1.8D-01, -2.5D-08, -1.4D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.291226 1 Ru py 17 -1.044262 1 Ru py
15 0.711111 1 Ru pz 18 -0.575101 1 Ru pz
56 -0.243080 2 O py 11 -0.189155 1 Ru py
8 -0.171936 1 Ru py 57 -0.133870 2 O pz
12 -0.104173 1 Ru pz 9 -0.094689 1 Ru pz
Vector 21 Occ=0.000000D+00 E=-9.685888D-03
MO Center= 1.8D-01, 2.6D-09, -5.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.291226 1 Ru pz 18 -1.044262 1 Ru pz
14 -0.711111 1 Ru py 17 0.575101 1 Ru py
57 -0.243080 2 O pz 12 -0.189155 1 Ru pz
9 -0.171936 1 Ru pz 56 0.133870 2 O py
11 0.104173 1 Ru py 8 0.094689 1 Ru py
Vector 22 Occ=0.000000D+00 E= 3.977764D-02
MO Center= 1.0D+00, -1.6D-09, -6.9D-10, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.424729 2 O py 17 -0.782764 1 Ru py
57 0.610153 2 O pz 52 -0.533641 2 O py
18 -0.335226 1 Ru pz 53 -0.228537 2 O pz
29 0.116444 1 Ru d -2 44 -0.107756 2 O py
48 -0.104761 2 O py 14 0.093584 1 Ru py
Vector 23 Occ=0.000000D+00 E= 3.977764D-02
MO Center= 1.0D+00, 2.8D-11, -4.0D-11, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.424729 2 O pz 18 -0.782764 1 Ru pz
56 -0.610153 2 O py 53 -0.533641 2 O pz
17 0.335226 1 Ru py 52 0.228537 2 O py
32 -0.116444 1 Ru d 1 45 -0.107756 2 O pz
49 -0.104761 2 O pz 15 0.093584 1 Ru pz
Vector 24 Occ=0.000000D+00 E= 5.042492D-02
MO Center= 2.3D+00, -1.9D-09, -1.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.835984 2 O px 5 1.487731 1 Ru s
51 -0.546158 2 O px 6 -0.477485 1 Ru s
16 -0.466964 1 Ru px 13 0.249501 1 Ru px
50 -0.181449 2 O s 28 -0.176642 1 Ru d 2
4 -0.146480 1 Ru s 23 -0.138293 1 Ru d 2
Vector 25 Occ=0.000000D+00 E= 8.823583D-02
MO Center= 9.0D-01, -1.3D-09, -1.6D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.265547 2 O s 6 -1.714900 1 Ru s
50 -1.461958 2 O s 16 -1.396307 1 Ru px
55 -1.167078 2 O px 5 -1.111877 1 Ru s
46 -0.155011 2 O s 23 0.126763 1 Ru d 2
28 0.124017 1 Ru d 2 47 0.109294 2 O px
Vector 26 Occ=0.000000D+00 E= 1.179301D-01
MO Center= -1.2D-01, -5.9D-10, -6.9D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.151811 1 Ru d -1 25 -0.574190 1 Ru d -1
20 -0.365726 1 Ru d -1
Vector 27 Occ=0.000000D+00 E= 1.550412D-01
MO Center= -1.2D-01, 5.5D-10, 5.0D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.031024 1 Ru d 0 33 0.595262 1 Ru d 2
26 -0.447589 1 Ru d 0 28 -0.258415 1 Ru d 2
21 -0.253313 1 Ru d 0 23 -0.146250 1 Ru d 2
Vector 28 Occ=0.000000D+00 E= 1.737638D-01
MO Center= 4.8D-02, -3.6D-09, -3.3D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.613990 1 Ru s 54 -2.288164 2 O s
55 1.663491 2 O px 13 1.486291 1 Ru px
33 -0.865302 1 Ru d 2 50 0.516491 2 O s
31 0.499582 1 Ru d 0 16 -0.476151 1 Ru px
28 0.407802 1 Ru d 2 4 -0.273247 1 Ru s
Vector 29 Occ=0.000000D+00 E= 2.373654D-01
MO Center= 2.3D-01, -1.1D-10, -1.1D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.585612 1 Ru d -2 56 -1.094403 2 O py
14 0.608007 1 Ru py 24 -0.533889 1 Ru d -2
17 0.370318 1 Ru py 32 -0.309509 1 Ru d 1
19 -0.260213 1 Ru d -2 52 -0.246298 2 O py
57 -0.213626 2 O pz 15 0.118682 1 Ru pz
Vector 30 Occ=0.000000D+00 E= 2.373654D-01
MO Center= 2.3D-01, -1.3D-10, -2.3D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.585612 1 Ru d 1 57 1.094403 2 O pz
15 -0.608007 1 Ru pz 27 -0.533889 1 Ru d 1
18 -0.370318 1 Ru pz 29 0.309509 1 Ru d -2
22 -0.260213 1 Ru d 1 53 0.246298 2 O pz
56 -0.213626 2 O py 14 0.118682 1 Ru py
Vector 31 Occ=0.000000D+00 E= 3.179492D-01
MO Center= 5.5D-01, 3.5D-09, 3.4D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.579668 2 O s 5 -7.482051 1 Ru s
13 -5.891057 1 Ru px 55 -3.049894 2 O px
6 -2.243608 1 Ru s 33 -2.112579 1 Ru d 2
50 1.841643 2 O s 51 -1.388655 2 O px
31 1.219698 1 Ru d 0 4 0.969479 1 Ru s
Vector 32 Occ=0.000000D+00 E= 8.895958D-01
MO Center= 1.5D+00, -5.8D-09, -5.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.766778 2 O py 56 -0.907140 2 O py
48 -0.870070 2 O py 17 0.334776 1 Ru py
44 -0.264007 2 O py 14 -0.253242 1 Ru py
53 0.165897 2 O pz 11 0.126882 1 Ru py
29 -0.107186 1 Ru d -2 8 -0.104957 1 Ru py
Vector 33 Occ=0.000000D+00 E= 8.895958D-01
MO Center= 1.5D+00, 3.3D-10, -3.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.766778 2 O pz 57 -0.907140 2 O pz
49 -0.870070 2 O pz 18 0.334776 1 Ru pz
45 -0.264007 2 O pz 15 -0.253242 1 Ru pz
52 -0.165897 2 O py 12 0.126882 1 Ru pz
32 0.107186 1 Ru d 1 9 -0.104957 1 Ru pz
Vector 34 Occ=0.000000D+00 E= 8.923635D-01
MO Center= 1.9D+00, 4.8D-09, 3.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.270776 2 O s 5 3.124958 1 Ru s
51 2.874683 2 O px 13 2.532139 1 Ru px
50 -1.224806 2 O s 33 0.832421 1 Ru d 2
47 -0.834208 2 O px 6 0.701258 1 Ru s
31 -0.480599 1 Ru d 0 10 0.411828 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.101881D+00
MO Center= 5.3D-01, 3.1D-09, 2.4D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.306518 1 Ru py 12 1.076992 1 Ru pz
14 -0.955954 1 Ru py 8 -0.804672 1 Ru py
15 -0.788014 1 Ru pz 9 -0.663309 1 Ru pz
63 -0.415485 2 O d -2 66 0.342494 2 O d 1
56 0.297934 2 O py 57 0.245594 2 O pz
Vector 36 Occ=0.000000D+00 E= 1.101881D+00
MO Center= 5.3D-01, -1.1D-09, -4.7D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.306518 1 Ru pz 11 -1.076992 1 Ru py
15 -0.955954 1 Ru pz 9 -0.804672 1 Ru pz
14 0.788014 1 Ru py 8 0.663309 1 Ru py
66 0.415485 2 O d 1 63 0.342494 2 O d -2
57 0.297934 2 O pz 56 -0.245594 2 O py
Vector 37 Occ=0.000000D+00 E= 1.198545D+00
MO Center= -6.7D-02, -8.1D-11, -2.7D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.199644 1 Ru px 50 -2.012152 2 O s
10 -1.585995 1 Ru px 5 1.532623 1 Ru s
7 1.089104 1 Ru px 46 1.032051 2 O s
55 0.682108 2 O px 28 0.581209 1 Ru d 2
16 -0.544384 1 Ru px 54 -0.507994 2 O s
Vector 38 Occ=0.000000D+00 E= 1.253704D+00
MO Center= 1.3D+00, -7.7D-10, -7.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.819938 2 O d 0 67 0.473391 2 O d 2
38 -0.232375 1 Ru f 1 40 -0.179997 1 Ru f 3
31 -0.164211 1 Ru d 0 26 0.099489 1 Ru d 0
33 -0.094807 1 Ru d 2 21 -0.061485 1 Ru d 0
28 0.057440 1 Ru d 2 23 -0.035498 1 Ru d 2
Vector 39 Occ=0.000000D+00 E= 1.256840D+00
MO Center= 1.4D+00, -2.7D-10, -2.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.954632 2 O d -1 35 0.271678 1 Ru f -2
30 -0.181548 1 Ru d -1 25 0.111549 1 Ru d -1
20 -0.072647 1 Ru d -1
Vector 40 Occ=0.000000D+00 E= 1.276342D+00
MO Center= 3.5D-01, 1.2D-08, 1.3D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.100682 1 Ru pz 11 1.005745 1 Ru py
9 -0.663560 1 Ru pz 8 -0.606326 1 Ru py
15 -0.579122 1 Ru pz 14 -0.529171 1 Ru py
66 -0.436024 2 O d 1 63 0.398416 2 O d -2
34 -0.269791 1 Ru f -3 18 0.245898 1 Ru pz
Vector 41 Occ=0.000000D+00 E= 1.276342D+00
MO Center= 3.5D-01, -7.0D-11, -1.5D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.100682 1 Ru py 12 -1.005745 1 Ru pz
8 -0.663560 1 Ru py 9 0.606326 1 Ru pz
14 -0.579122 1 Ru py 15 0.529171 1 Ru pz
63 0.436024 2 O d -2 66 0.398416 2 O d 1
34 -0.295258 1 Ru f -3 17 0.245898 1 Ru py
Vector 42 Occ=0.000000D+00 E= 1.297908D+00
MO Center= 1.3D+00, -5.2D-09, -5.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.645856 2 O s 54 -2.316234 2 O s
46 -1.352243 2 O s 3 0.847307 1 Ru s
5 0.817810 1 Ru s 4 -0.786843 1 Ru s
55 0.757074 2 O px 67 -0.545574 2 O d 2
6 0.495896 1 Ru s 33 -0.428048 1 Ru d 2
Vector 43 Occ=0.000000D+00 E= 1.387405D+00
MO Center= -2.2D-03, -9.4D-09, -9.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.794281 1 Ru s 4 -2.707957 1 Ru s
50 -2.469715 2 O s 3 2.434706 1 Ru s
10 1.404969 1 Ru px 51 1.275224 2 O px
13 1.264098 1 Ru px 54 -1.249012 2 O s
46 0.966334 2 O s 2 -0.676229 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.615100D+00
MO Center= -1.4D-01, 2.4D-09, 2.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.644062 1 Ru d -1 20 -1.211255 1 Ru d -1
30 -0.732200 1 Ru d -1 35 -0.109090 1 Ru f -2
64 -0.035462 2 O d -1
Vector 45 Occ=0.000000D+00 E= 1.643453D+00
MO Center= -1.5D-01, -5.1D-09, -5.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.415604 1 Ru d 0 21 -1.034443 1 Ru d 0
28 0.817299 1 Ru d 2 31 -0.631401 1 Ru d 0
23 -0.597236 1 Ru d 2 33 -0.364539 1 Ru d 2
38 0.137599 1 Ru f 1 40 0.106584 1 Ru f 3
Vector 46 Occ=0.000000D+00 E= 1.655843D+00
MO Center= -1.3D-01, -1.4D-09, 1.2D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.669056 1 Ru f 0 36 -0.543660 1 Ru f -1
39 0.447663 1 Ru f 2 27 -0.208320 1 Ru d 1
34 -0.181404 1 Ru f -3 22 0.148843 1 Ru d 1
24 0.148314 1 Ru d -2 32 0.124353 1 Ru d 1
19 -0.105969 1 Ru d -2 29 -0.088534 1 Ru d -2
Vector 47 Occ=0.000000D+00 E= 1.655843D+00
MO Center= -1.3D-01, 8.0D-09, 5.6D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.763620 1 Ru f -1 37 0.476335 1 Ru f 0
39 0.318714 1 Ru f 2 34 0.254798 1 Ru f -3
24 -0.208320 1 Ru d -2 19 0.148843 1 Ru d -2
27 -0.148314 1 Ru d 1 29 0.124353 1 Ru d -2
22 0.105969 1 Ru d 1 32 0.088534 1 Ru d 1
Vector 48 Occ=0.000000D+00 E= 1.688172D+00
MO Center= 9.3D-02, 5.1D-09, 5.5D-09, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.744113 1 Ru f 1 40 0.576387 1 Ru f 3
65 0.305468 2 O d 0 26 -0.233180 1 Ru d 0
67 0.176362 2 O d 2 21 0.170707 1 Ru d 0
28 -0.134626 1 Ru d 2 23 0.098558 1 Ru d 2
31 0.061958 1 Ru d 0 33 0.035772 1 Ru d 2
Vector 49 Occ=0.000000D+00 E= 1.696357D+00
MO Center= -1.6D-01, -4.4D-09, -4.7D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.096982 1 Ru d 1 24 1.065412 1 Ru d -2
22 -0.764688 1 Ru d 1 19 -0.742681 1 Ru d -2
32 -0.645652 1 Ru d 1 29 -0.627071 1 Ru d -2
39 0.336466 1 Ru f 2 34 -0.287970 1 Ru f -3
57 -0.265218 2 O pz 56 0.257585 2 O py
Vector 50 Occ=0.000000D+00 E= 1.696357D+00
MO Center= -1.6D-01, -9.3D-09, -9.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.096982 1 Ru d -2 27 -1.065412 1 Ru d 1
19 -0.764688 1 Ru d -2 22 0.742681 1 Ru d 1
29 -0.645652 1 Ru d -2 32 0.627071 1 Ru d 1
39 -0.326783 1 Ru f 2 34 -0.296503 1 Ru f -3
56 0.265218 2 O py 57 0.257585 2 O pz
Vector 51 Occ=0.000000D+00 E= 1.711279D+00
MO Center= 5.7D-02, 4.3D-09, 4.4D-09, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.957555 1 Ru f -2 64 -0.329384 2 O d -1
25 0.158503 1 Ru d -1 20 -0.115651 1 Ru d -1
30 -0.027094 1 Ru d -1
Vector 52 Occ=0.000000D+00 E= 1.794818D+00
MO Center= 1.1D-02, 3.0D-09, 3.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.299342 1 Ru s 54 -3.669249 2 O s
13 2.904308 1 Ru px 4 -2.641676 1 Ru s
3 2.166413 1 Ru s 50 -1.438065 2 O s
33 1.325983 1 Ru d 2 55 1.323511 2 O px
28 -0.849868 1 Ru d 2 51 0.800085 2 O px
Vector 53 Occ=0.000000D+00 E= 1.898849D+00
MO Center= 2.6D-01, 9.6D-11, 8.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.534832 1 Ru s 3 -1.276847 1 Ru s
5 -1.084483 1 Ru s 28 -0.988893 1 Ru d 2
23 0.772947 1 Ru d 2 26 0.570938 1 Ru d 0
46 0.485282 2 O s 21 -0.446261 1 Ru d 0
55 -0.446207 2 O px 54 0.408106 2 O s
Vector 54 Occ=0.000000D+00 E= 2.120898D+00
MO Center= 5.6D-01, -4.0D-11, -3.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.728975 1 Ru d -2 27 -0.611711 1 Ru d 1
63 0.609973 2 O d -2 34 0.585926 1 Ru f -3
66 -0.511852 2 O d 1 19 -0.404022 1 Ru d -2
39 0.404126 1 Ru f 2 52 -0.381708 2 O py
22 0.339031 1 Ru d 1 11 0.328217 1 Ru py
Vector 55 Occ=0.000000D+00 E= 2.120898D+00
MO Center= 5.6D-01, -3.3D-10, -3.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.728975 1 Ru d 1 24 0.611711 1 Ru d -2
66 0.609973 2 O d 1 63 0.511852 2 O d -2
34 0.491673 1 Ru f -3 39 -0.481597 1 Ru f 2
22 -0.404022 1 Ru d 1 53 0.381708 2 O pz
37 0.368101 1 Ru f 0 19 -0.339031 1 Ru d -2
Vector 56 Occ=0.000000D+00 E= 2.859398D+00
MO Center= 1.0D+00, 6.7D-10, 6.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.352330 2 O s 51 -2.724941 2 O px
10 -2.676287 1 Ru px 5 -2.269196 1 Ru s
4 -2.205930 1 Ru s 3 2.118935 1 Ru s
28 -1.250535 1 Ru d 2 67 1.200791 2 O d 2
13 -1.076055 1 Ru px 46 -1.009144 2 O s
Vector 57 Occ=0.000000D+00 E= 4.816295D+00
MO Center= 1.5D+00, -4.9D-11, 1.5D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.447766 2 O py 44 -1.207827 2 O py
52 -0.878408 2 O py 49 -0.510292 2 O pz
45 0.425722 2 O pz 56 0.338871 2 O py
53 0.309612 2 O pz 57 -0.119442 2 O pz
17 -0.104915 1 Ru py 29 0.072792 1 Ru d -2
Vector 58 Occ=0.000000D+00 E= 4.816295D+00
MO Center= 1.5D+00, -3.6D-11, -9.9D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.447766 2 O pz 45 -1.207827 2 O pz
53 -0.878408 2 O pz 48 0.510292 2 O py
44 -0.425722 2 O py 57 0.338871 2 O pz
52 -0.309612 2 O py 56 0.119442 2 O py
18 -0.104915 1 Ru pz 32 -0.072792 1 Ru d 1
Vector 59 Occ=0.000000D+00 E= 5.176651D+00
MO Center= 1.4D+00, 6.8D-11, 6.5D-11, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.674967 2 O px 43 -1.274736 2 O px
54 1.023747 2 O s 10 0.729563 1 Ru px
13 -0.637598 1 Ru px 51 -0.624519 2 O px
3 -0.617659 1 Ru s 4 0.606949 1 Ru s
28 0.565376 1 Ru d 2 5 -0.432268 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.497477D+00
MO Center= 1.5D+00, 1.3D-11, 1.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126554 2 O d -1 64 -0.523170 2 O d -1
30 0.044760 1 Ru d -1 35 0.034106 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.497496D+00
MO Center= 1.5D+00, 1.2D-11, 1.1D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975625 2 O d 0 62 0.563277 2 O d 2
65 -0.453136 2 O d 0 67 -0.261618 2 O d 2
31 0.039188 1 Ru d 0 38 -0.027016 1 Ru f 1
Vector 62 Occ=0.000000D+00 E= 6.610792D+00
MO Center= 1.5D+00, -6.3D-12, -6.0D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.898080 2 O d -2 61 -0.709239 2 O d 1
63 -0.504497 2 O d -2 66 0.398415 2 O d 1
24 -0.122405 1 Ru d -2 52 0.109711 2 O py
27 0.096667 1 Ru d 1 34 -0.089857 1 Ru f -3
11 -0.088494 1 Ru py 53 0.086642 2 O pz
Vector 63 Occ=0.000000D+00 E= 6.610792D+00
MO Center= 1.5D+00, -1.2D-11, -1.0D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.898080 2 O d 1 58 0.709239 2 O d -2
66 -0.504497 2 O d 1 63 -0.398415 2 O d -2
27 -0.122405 1 Ru d 1 53 -0.109711 2 O pz
24 -0.096667 1 Ru d -2 12 0.088494 1 Ru pz
52 0.086642 2 O py 39 0.073374 1 Ru f 2
Vector 64 Occ=0.000000D+00 E= 6.930559D+00
MO Center= 1.5D+00, -4.2D-12, -3.6D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.382893 1 Ru s 50 -1.165912 2 O s
51 1.055837 2 O px 62 1.029415 2 O d 2
54 -0.936649 2 O s 10 0.929689 1 Ru px
67 -0.891786 2 O d 2 13 0.688967 1 Ru px
4 0.659779 1 Ru s 60 -0.594333 2 O d 0
Vector 65 Occ=0.000000D+00 E= 2.789783D+01
MO Center= -9.8D-02, -3.3D-10, -3.2D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.265747 1 Ru s 3 -2.540860 1 Ru s
4 1.756586 1 Ru s 1 -1.704313 1 Ru s
5 -0.814201 1 Ru s 54 0.636667 2 O s
13 -0.378061 1 Ru px 10 0.314459 1 Ru px
55 -0.309105 2 O px 50 -0.173078 2 O s
Vector 66 Occ=0.000000D+00 E= 4.967001D+01
MO Center= 1.5D+00, 3.0D-14, 3.4D-14, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339865 2 O s 41 2.246968 2 O s
50 -0.515997 2 O s 46 0.326421 2 O s
5 0.271055 1 Ru s 13 0.205089 1 Ru px
51 0.189003 2 O px 10 0.096234 1 Ru px
33 0.086510 1 Ru d 2 31 -0.049947 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.608247D+01
MO Center= -1.2D-01, -2.4D-11, -2.4D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.951545 1 Ru s 2 -1.488815 1 Ru s
3 0.832432 1 Ru s 4 -0.550885 1 Ru s
5 0.258999 1 Ru s 54 -0.200176 2 O s
13 0.119262 1 Ru px 55 0.097181 2 O px
10 -0.092240 1 Ru px 50 0.048342 2 O s
Saving state for dft with suffix hess
./dft-m06-2x-173432.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 25.5 date: Sun Jul 2 08:25:51 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Caching 1-el integrals
Total DFT energy = -169.601322370314
One electron energy = -343.332179057060
Coulomb energy = 150.847313772732
Exchange-Corr. energy = -18.304819371239
Nuclear repulsion energy = 41.188362285253
Numeric. integr. density = 23.000002268629
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.217082 0.000000 0.000000 0.005864 0.000000 0.000000
2 O 2.890592 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 27.2 date: Sun Jul 2 08:25:53 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Caching 1-el integrals
Total DFT energy = -169.601322624790
One electron energy = -342.825792324782
Coulomb energy = 150.596921145217
Exchange-Corr. energy = -18.297433575710
Nuclear repulsion energy = 40.924982130486
Numeric. integr. density = 23.000001448695
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.237082 0.000000 0.000000 -0.005731 0.000000 0.000000
2 O 2.890592 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 29.0 date: Sun Jul 2 08:25:55 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Caching 1-el integrals
Total DFT energy = -169.601351538561
One electron energy = -343.077866983363
Coulomb energy = 150.721580803944
Exchange-Corr. energy = -18.301103973074
Nuclear repulsion energy = 41.056038613932
Numeric. integr. density = 23.000001872450
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.227082 0.010000 0.000000 -0.000026 0.000015 0.000000
2 O 2.890592 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 31.0 date: Sun Jul 2 08:25:57 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Caching 1-el integrals
Total DFT energy = -169.601351538229
One electron energy = -343.077866974309
Coulomb energy = 150.721580793769
Exchange-Corr. energy = -18.301103971621
Nuclear repulsion energy = 41.056038613932
Numeric. integr. density = 23.000001871405
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.227082 -0.010000 0.000000 -0.000026 -0.000015 0.000000
2 O 2.890592 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 33.0 date: Sun Jul 2 08:25:59 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Caching 1-el integrals
Total DFT energy = -169.601351538527
One electron energy = -343.077866973630
Coulomb energy = 150.721580793055
Exchange-Corr. energy = -18.301103971884
Nuclear repulsion energy = 41.056038613932
Numeric. integr. density = 23.000001872450
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.227082 0.000000 0.010000 -0.000026 0.000000 0.000015
2 O 2.890592 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 35.0 date: Sun Jul 2 08:26:01 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Caching 1-el integrals
Total DFT energy = -169.601351538195
One electron energy = -343.077866974433
Coulomb energy = 150.721580793925
Exchange-Corr. energy = -18.301103971618
Nuclear repulsion energy = 41.056038613932
Numeric. integr. density = 23.000001871406
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.227082 0.000000 -0.010000 -0.000026 0.000000 -0.000015
2 O 2.890592 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 36.9 date: Sun Jul 2 08:26:03 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Caching 1-el integrals
Total DFT energy = -169.601322624685
One electron energy = -342.825792325557
Coulomb energy = 150.596921146983
Exchange-Corr. energy = -18.297433576596
Nuclear repulsion energy = 40.924982130486
Numeric. integr. density = 23.000001447718
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.227082 0.000000 0.000000 -0.005731 0.000000 0.000000
2 O 2.900592 0.000000 0.000000 0.005731 -0.000000 -0.000000
atom: 2 xyz: 1(-) wall time: 38.8 date: Sun Jul 2 08:26:04 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Caching 1-el integrals
Total DFT energy = -169.601322369875
One electron energy = -343.332179059208
Coulomb energy = 150.847313776547
Exchange-Corr. energy = -18.304819372467
Nuclear repulsion energy = 41.188362285253
Numeric. integr. density = 23.000002267694
Total iterative time = 1.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.227082 0.000000 0.000000 0.005864 0.000000 0.000000
2 O 2.880592 0.000000 0.000000 -0.005864 -0.000000 -0.000000
atom: 2 xyz: 2(+) wall time: 40.5 date: Sun Jul 2 08:26:06 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Caching 1-el integrals
Total DFT energy = -169.601351538775
One electron energy = -343.077866974280
Coulomb energy = 150.721580793723
Exchange-Corr. energy = -18.301103972150
Nuclear repulsion energy = 41.056038613932
Numeric. integr. density = 23.000001870783
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.227082 0.000000 0.000000 -0.000026 -0.000015 0.000000
2 O 2.890592 0.010000 0.000000 0.000026 0.000015 -0.000000
atom: 2 xyz: 2(-) wall time: 42.5 date: Sun Jul 2 08:26:08 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Caching 1-el integrals
Total DFT energy = -169.601351538873
One electron energy = -343.077866972487
Coulomb energy = 150.721580791724
Exchange-Corr. energy = -18.301103972041
Nuclear repulsion energy = 41.056038613932
Numeric. integr. density = 23.000001871765
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.227082 0.000000 0.000000 -0.000026 0.000015 0.000000
2 O 2.890592 -0.010000 0.000000 0.000026 -0.000015 -0.000000
atom: 2 xyz: 3(+) wall time: 44.5 date: Sun Jul 2 08:26:10 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Caching 1-el integrals
Total DFT energy = -169.601351538206
One electron energy = -343.077866979358
Coulomb energy = 150.721580799447
Exchange-Corr. energy = -18.301103972227
Nuclear repulsion energy = 41.056038613932
Numeric. integr. density = 23.000001871406
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.227082 0.000000 0.000000 -0.000026 0.000000 -0.000015
2 O 2.890592 0.000000 0.010000 0.000026 -0.000000 0.000015
atom: 2 xyz: 3(-) wall time: 46.5 date: Sun Jul 2 08:26:12 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Caching 1-el integrals
Total DFT energy = -169.601351538537
One electron energy = -343.077866980944
Coulomb energy = 150.721580801211
Exchange-Corr. energy = -18.301103972736
Nuclear repulsion energy = 41.056038613932
Numeric. integr. density = 23.000001872450
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.227082 0.000000 0.000000 -0.000026 0.000000 0.000015
2 O 2.890592 0.000000 -0.010000 0.000026 -0.000000 -0.000015
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6
1 0.5797 0.0000 0.0000 -0.5797 0.0000 0.0000
2 0.0000 0.0015 0.0000 -0.0000 -0.0015 -0.0000
3 0.0000 0.0000 0.0015 -0.0000 0.0000 -0.0015
4 -0.5797 -0.0000 -0.0000 0.5797 0.0000 0.0000
5 0.0000 -0.0015 0.0000 0.0000 0.0015 -0.0000
6 0.0000 -0.0000 -0.0015 0.0000 -0.0000 0.0015
triangle hessian written to ./dft-m06-2x-173432.hess
Deleting state for dft with suffix hess
./dft-m06-2x-173432.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
--------------------------------------------------------------------------
Ru 1 -2.2708165D-01 0.0000000D+00 0.0000000D+00 1.0190370D+02
O 2 2.8905923D+00 0.0000000D+00 0.0000000D+00 1.5994910D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 5.68910D+00
2 5.93115D-08 1.43847D-02
3 1.83506D-07 2.26979D-07 1.43846D-02
4 -1.43598D+01 -1.58793D-06 -1.57219D-06 3.62453D+01
5 6.71104D-07 -3.63077D-02 2.06532D-07 1.15688D-06 9.16438D-02
6 1.05971D-06 -1.69628D-08 -3.63075D-02 6.46507D-07 -2.39244D-07 9.16431D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.06 0.06 0.10 52.93 52.93 1052.66
1 0.05410 0.07410 0.00797 0.00000 0.00000 -0.03649
2 0.05250 -0.03090 -0.06907 -0.00953 -0.03522 -0.00000
3 -0.05290 0.04512 -0.06039 -0.03522 0.00953 -0.00000
4 0.05410 0.07410 0.00797 0.00000 0.00000 0.23246
5 0.05250 -0.03090 -0.06907 0.06074 0.22438 0.00000
6 -0.05290 0.04512 -0.06039 0.22438 -0.06074 0.00000
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:1.2326D-32
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 5.68910D+00
2 -3.24691D-23 0.00000D+00
3 -6.49382D-23 -3.24691D-23 0.00000D+00
4 -1.43598D+01 0.00000D+00 0.00000D+00 3.62453D+01
5 -2.45864D-22 -5.37099D-18 0.00000D+00 6.20583D-22 0.00000D+00
6 -1.63910D-22 2.56109D-24 -5.37099D-18 4.13722D-22 5.17152D-23 0.00000D+00
center of mass
--------------
x = 0.19588274 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 134.376849202079 0.000000000000
0.000000000000 0.000000000000 134.376849202079
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.447995 cm-1 ( 0.644551 K)
C= 0.447995 cm-1 ( 0.644551 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 1.504 kcal/mol ( 0.002397 au)
Thermal correction to Energy = 3.004 kcal/mol ( 0.004786 au)
Thermal correction to Enthalpy = 3.596 kcal/mol ( 0.005730 au)
Total Entropy = 54.442 cal/mol-K
- Translational = 40.191 cal/mol-K (mol. weight = 117.8986)
- Rotational = 14.176 cal/mol-K (symmetry # = 1)
- Vibrational = 0.076 cal/mol-K
Cv (constant volume heat capacity) = 5.289 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.323 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 1052.66
1 0.09210 0.00000 0.00000 0.00000 0.00000 -0.03649
2 0.00000 0.09906 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.09906 0.00000 0.00000 0.00000
4 0.09210 0.00000 0.00000 0.00000 0.00000 0.23246
5 0.00000 0.00000 0.00000 0.25004 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.00000 0.25004 0.00000
vib:animation F
Task times cpu: 23.3s wall: 23.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 27 5s4p2d
Ru Def2-TZVP 14 40 6s4p3d1f
in cosmo_initialize ...
SSSSSSSSSSSSSSS
SSSSSSSSSSSSSSS
calling solv_data
SSSSSSSSSSSSSSS
SSSSSSSSSSSSSSS
SSSSSSSSSSSSSSS
SSSSSSSSSSSSSSS
icds 1
h2o water
icds 1
h2o water
icds 1
h2o water
icds 1
h2o water
icds 1
h2o water
icds 1
h2o water
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
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.22708165 0.00000000 0.00000000 2.223
2 2.89059229 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 = 69.877 angstrom**2
molecular volume = 48.397 angstrom**3
G(cav/disp) = 1.209 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 16.000 2.223
2 8.000 1.576
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 23
Alpha electrons : 13
Beta electrons : 10
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 67
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
Ru 1.30 123 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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=O1Ru1 charge=1 mult=4
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
COSMO gas phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -169.6013515169 3.83D-04 1.54D-04 48.7
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -169.7286764441 1.23D-01 4.46D-02 48.9
2 -169.7333040286 3.80D-02 1.53D-02 49.3
3 -169.7338424840 1.26D-02 4.46D-03 49.9
4 -169.7338944296 3.85D-03 1.34D-03 50.6
5 -169.7338992416 1.17D-03 4.08D-04 51.2
6 -169.7338997025 3.60D-04 1.29D-04 51.8
Total DFT energy = -169.733899702519
One electron energy = -338.090954045196
Coulomb energy = 150.643482874900
Exchange-Corr. energy = -18.304760737209
Nuclear repulsion energy = 41.056249809376
COSMO energy = -5.037917604390
Numeric. integr. density = 23.000001917939
Total iterative time = 3.2s
COSMO solvation results
-----------------------
gas phase energy = -169.601351516948
sol phase energy = -169.733899702519
(electrostatic) solvation energy = 0.132548185571 ( 83.18 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.972263D+01
MO Center= 1.5D+00, 1.3D-13, 2.1D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552676 2 O s 42 0.469565 2 O s
Vector 2 Occ=1.000000D+00 E=-3.337324D+00
MO Center= -1.2D-01, 1.9D-09, 1.8D-09, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.866539 1 Ru s 2 -0.657669 1 Ru s
4 0.434620 1 Ru s 1 0.156332 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.185987D+00
MO Center= -9.8D-02, -1.9D-11, -2.4D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.847821 1 Ru px 10 0.171908 1 Ru px
46 0.046245 2 O s 47 -0.027016 2 O px
Vector 4 Occ=1.000000D+00 E=-2.149171D+00
MO Center= -1.2D-01, -2.7D-09, -2.6D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.626739 1 Ru py 9 0.591740 1 Ru pz
11 0.125993 1 Ru py 12 0.118957 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.149171D+00
MO Center= -1.2D-01, -5.8D-11, -1.6D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.626739 1 Ru pz 8 0.591740 1 Ru py
12 -0.125993 1 Ru pz 11 0.118957 1 Ru py
Vector 6 Occ=1.000000D+00 E=-1.130085D+00
MO Center= 1.4D+00, 2.0D-11, 2.3D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.591791 2 O s 50 0.521906 2 O s
42 -0.203273 2 O s 7 -0.182831 1 Ru px
3 -0.143323 1 Ru s 41 -0.123122 2 O s
23 0.088303 1 Ru d 2 2 0.075138 1 Ru s
51 -0.061828 2 O px 28 0.058126 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-5.775059D-01
MO Center= 8.4D-01, 4.0D-10, -1.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.287686 1 Ru d -2 48 0.269755 2 O py
52 0.228809 2 O py 22 0.217253 1 Ru d 1
24 0.204296 1 Ru d -2 49 -0.203712 2 O pz
44 0.181582 2 O py 53 -0.172791 2 O pz
27 0.154279 1 Ru d 1 45 -0.137127 2 O pz
Vector 8 Occ=1.000000D+00 E=-5.775059D-01
MO Center= 8.4D-01, 1.4D-09, 1.9D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.287686 1 Ru d 1 49 -0.269755 2 O pz
53 -0.228809 2 O pz 19 -0.217253 1 Ru d -2
27 0.204296 1 Ru d 1 48 -0.203712 2 O py
45 -0.181582 2 O pz 52 -0.172791 2 O py
24 -0.154279 1 Ru d -2 44 -0.137127 2 O py
Vector 9 Occ=1.000000D+00 E=-5.526896D-01
MO Center= 1.1D+00, -1.6D-09, -1.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.356873 2 O px 23 -0.302228 1 Ru d 2
51 0.290292 2 O px 43 0.236202 2 O px
28 -0.212472 1 Ru d 2 21 0.174491 1 Ru d 0
3 0.152656 1 Ru s 46 0.138960 2 O s
50 0.131243 2 O s 26 0.122671 1 Ru d 0
Vector 10 Occ=1.000000D+00 E=-4.582984D-01
MO Center= -1.2D-01, -5.6D-11, -3.8D-11, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.597438 1 Ru d -1 25 0.419265 1 Ru d -1
30 0.156524 1 Ru d -1
Vector 11 Occ=1.000000D+00 E=-4.355427D-01
MO Center= -1.2D-01, -3.8D-10, -2.9D-10, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.518011 1 Ru d 0 26 0.356206 1 Ru d 0
23 0.299074 1 Ru d 2 28 0.205656 1 Ru d 2
31 0.145485 1 Ru d 0 33 0.083996 1 Ru d 2
Vector 12 Occ=1.000000D+00 E=-3.792923D-01
MO Center= 4.8D-01, -2.6D-09, -1.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.423486 1 Ru d -2 24 0.290299 1 Ru d -2
52 -0.283840 2 O py 48 -0.269198 2 O py
22 -0.249960 1 Ru d 1 44 -0.184556 2 O py
27 -0.171348 1 Ru d 1 53 -0.167535 2 O pz
49 -0.158893 2 O pz 29 0.128085 1 Ru d -2
Vector 13 Occ=1.000000D+00 E=-3.792923D-01
MO Center= 4.8D-01, 6.6D-10, -2.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.423486 1 Ru d 1 27 0.290299 1 Ru d 1
53 0.283840 2 O pz 49 0.269198 2 O pz
19 0.249960 1 Ru d -2 45 0.184556 2 O pz
24 0.171348 1 Ru d -2 52 -0.167535 2 O py
48 -0.158893 2 O py 32 0.128085 1 Ru d 1
Vector 14 Occ=0.000000D+00 E=-1.417122D-01
MO Center= 1.7D-01, 8.1D-09, 7.6D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.575431 1 Ru s 3 -0.395185 1 Ru s
23 -0.286660 1 Ru d 2 6 0.265181 1 Ru s
28 -0.216961 1 Ru d 2 2 0.210884 1 Ru s
4 -0.201607 1 Ru s 51 -0.200359 2 O px
47 -0.180128 2 O px 21 0.165503 1 Ru d 0
Vector 15 Occ=0.000000D+00 E=-3.888773D-02
MO Center= -8.3D-01, -1.3D-09, -1.3D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.747574 1 Ru s 5 0.707205 1 Ru s
54 -0.491936 2 O s 55 0.370445 2 O px
50 -0.278119 2 O s 51 0.272901 2 O px
7 0.271180 1 Ru px 23 0.216569 1 Ru d 2
33 0.208027 1 Ru d 2 16 -0.204479 1 Ru px
Vector 16 Occ=0.000000D+00 E= 2.285746D-02
MO Center= -2.5D-01, 2.1D-09, -2.5D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.890420 1 Ru pz 17 -0.555320 1 Ru py
9 -0.135374 1 Ru pz 57 -0.124727 2 O pz
8 0.084427 1 Ru py 53 -0.078179 2 O pz
56 0.077787 2 O py 49 -0.075192 2 O pz
32 -0.054153 1 Ru d 1 22 -0.052527 1 Ru d 1
Vector 17 Occ=0.000000D+00 E= 2.285746D-02
MO Center= -2.5D-01, -2.7D-08, -1.7D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.890420 1 Ru py 18 0.555320 1 Ru pz
8 -0.135374 1 Ru py 56 -0.124727 2 O py
9 -0.084427 1 Ru pz 52 -0.078179 2 O py
57 -0.077787 2 O pz 48 -0.075192 2 O py
29 0.054153 1 Ru d -2 19 0.052527 1 Ru d -2
Vector 18 Occ=0.000000D+00 E= 3.547371D-02
MO Center= 1.1D+00, 1.5D-08, 1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.851154 2 O s 6 -1.521422 1 Ru s
16 -1.363036 1 Ru px 55 -0.616357 2 O px
13 -0.539515 1 Ru px 5 -0.413094 1 Ru s
33 -0.224965 1 Ru d 2 50 0.160269 2 O s
31 0.129883 1 Ru d 0 46 0.127972 2 O s
Vector 19 Occ=0.000000D+00 E= 1.139197D-01
MO Center= -1.5D+00, 5.8D-09, 9.4D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.994856 1 Ru s 54 -1.501059 2 O s
13 1.386505 1 Ru px 5 -0.840920 1 Ru s
55 0.710844 2 O px 16 -0.545923 1 Ru px
4 0.293559 1 Ru s 3 0.250159 1 Ru s
10 -0.157225 1 Ru px 7 -0.149815 1 Ru px
Vector 20 Occ=0.000000D+00 E= 1.839724D-01
MO Center= -1.0D-01, -4.0D-09, -5.8D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.358393 1 Ru pz 14 0.855509 1 Ru py
18 -0.856923 1 Ru pz 17 -0.539686 1 Ru py
9 -0.262924 1 Ru pz 8 -0.165589 1 Ru py
12 -0.156226 1 Ru pz 53 -0.132009 2 O pz
11 -0.098390 1 Ru py 52 -0.083139 2 O py
Vector 21 Occ=0.000000D+00 E= 1.839724D-01
MO Center= -1.0D-01, 4.7D-10, -8.5D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.358393 1 Ru py 15 -0.855509 1 Ru pz
17 -0.856923 1 Ru py 18 0.539686 1 Ru pz
8 -0.262924 1 Ru py 9 0.165589 1 Ru pz
11 -0.156226 1 Ru py 52 -0.132009 2 O py
12 0.098390 1 Ru pz 53 0.083139 2 O pz
Vector 22 Occ=0.000000D+00 E= 1.932832D-01
MO Center= 2.2D+00, -3.5D-09, -4.2D-10, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.931065 2 O px 5 1.812092 1 Ru s
6 -0.789303 1 Ru s 16 -0.723042 1 Ru px
51 -0.510173 2 O px 13 0.424559 1 Ru px
50 -0.222389 2 O s 4 -0.210120 1 Ru s
54 0.129927 2 O s 33 -0.108569 1 Ru d 2
Vector 23 Occ=0.000000D+00 E= 1.958010D-01
MO Center= 1.5D+00, 5.5D-10, -1.2D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.588993 2 O pz 56 -0.727549 2 O py
18 -0.604138 1 Ru pz 53 -0.448906 2 O pz
15 -0.320652 1 Ru pz 17 0.276615 1 Ru py
52 0.205539 2 O py 14 0.146816 1 Ru py
32 0.115275 1 Ru d 1 45 -0.093946 2 O pz
Vector 24 Occ=0.000000D+00 E= 1.958010D-01
MO Center= 1.5D+00, 4.6D-09, 2.1D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.588993 2 O py 57 0.727549 2 O pz
17 -0.604138 1 Ru py 52 -0.448906 2 O py
14 -0.320652 1 Ru py 18 -0.276615 1 Ru pz
53 -0.205539 2 O pz 15 -0.146816 1 Ru pz
29 -0.115275 1 Ru d -2 44 -0.093946 2 O py
Vector 25 Occ=0.000000D+00 E= 2.585881D-01
MO Center= 1.1D+00, -1.3D-10, -1.2D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 5.133486 2 O s 5 -2.229934 1 Ru s
6 -1.718541 1 Ru s 55 -1.657639 2 O px
50 -1.247807 2 O s 16 -1.224535 1 Ru px
13 -0.642019 1 Ru px 33 -0.181855 1 Ru d 2
46 -0.168362 2 O s 23 0.131353 1 Ru d 2
Vector 26 Occ=0.000000D+00 E= 3.971314D-01
MO Center= -1.1D-01, -5.1D-11, 1.2D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.026878 1 Ru d 0 33 0.592869 1 Ru d 2
26 -0.405838 1 Ru d 0 21 -0.246611 1 Ru d 0
28 -0.234310 1 Ru d 2 23 -0.142381 1 Ru d 2
Vector 27 Occ=0.000000D+00 E= 4.078522D-01
MO Center= 1.4D-01, -1.9D-10, -3.8D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -4.461993 2 O s 5 4.392090 1 Ru s
13 3.103203 1 Ru px 55 2.110458 2 O px
51 0.681767 2 O px 6 0.634012 1 Ru s
4 -0.529670 1 Ru s 28 0.338246 1 Ru d 2
23 0.255656 1 Ru d 2 33 -0.196828 1 Ru d 2
Vector 28 Occ=0.000000D+00 E= 4.093054D-01
MO Center= -1.1D-01, 4.6D-10, 5.4D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.178671 1 Ru d -1 25 -0.447714 1 Ru d -1
20 -0.292451 1 Ru d -1
Vector 29 Occ=0.000000D+00 E= 4.831403D-01
MO Center= -1.1D-01, -1.5D-09, 7.7D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.374937 1 Ru d -2 32 0.832966 1 Ru d 1
56 -0.723610 2 O py 57 0.438378 2 O pz
14 0.414264 1 Ru py 24 -0.403987 1 Ru d -2
52 -0.265029 2 O py 15 -0.250970 1 Ru pz
17 0.244738 1 Ru py 27 -0.244744 1 Ru d 1
Vector 30 Occ=0.000000D+00 E= 4.831403D-01
MO Center= -1.1D-01, -2.7D-09, -4.4D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.374937 1 Ru d 1 29 -0.832966 1 Ru d -2
57 0.723610 2 O pz 56 0.438378 2 O py
15 -0.414264 1 Ru pz 27 -0.403987 1 Ru d 1
53 0.265029 2 O pz 14 -0.250970 1 Ru py
18 -0.244738 1 Ru pz 24 0.244744 1 Ru d -2
Vector 31 Occ=0.000000D+00 E= 5.568345D-01
MO Center= 5.0D-02, 5.1D-09, 4.4D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.849946 2 O s 5 -6.109356 1 Ru s
13 -5.013449 1 Ru px 55 -2.289620 2 O px
33 -2.224403 1 Ru d 2 50 1.965232 2 O s
6 -1.816317 1 Ru s 31 1.284260 1 Ru d 0
51 -1.191159 2 O px 4 0.837263 1 Ru s
Vector 32 Occ=0.000000D+00 E= 1.046905D+00
MO Center= 1.5D+00, -2.6D-10, 1.3D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.568234 2 O py 53 -0.869991 2 O pz
56 -0.794558 2 O py 48 -0.739455 2 O py
57 0.440787 2 O pz 49 0.410219 2 O pz
17 0.286463 1 Ru py 44 -0.227887 2 O py
14 -0.220997 1 Ru py 18 -0.158918 1 Ru pz
Vector 33 Occ=0.000000D+00 E= 1.046905D+00
MO Center= 1.5D+00, -1.7D-10, -3.0D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.568234 2 O pz 52 0.869991 2 O py
57 -0.794558 2 O pz 49 -0.739455 2 O pz
56 -0.440787 2 O py 48 -0.410219 2 O py
18 0.286463 1 Ru pz 45 -0.227887 2 O pz
15 -0.220997 1 Ru pz 17 0.158918 1 Ru py
Vector 34 Occ=0.000000D+00 E= 1.068868D+00
MO Center= 2.0D+00, 5.4D-10, 2.1D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.415685 2 O s 5 -3.102393 1 Ru s
51 -2.836170 2 O px 13 -2.462411 1 Ru px
50 1.013617 2 O s 33 -0.834402 1 Ru d 2
47 0.829891 2 O px 6 -0.754842 1 Ru s
31 0.481742 1 Ru d 0 10 -0.465200 1 Ru px
Vector 35 Occ=0.000000D+00 E= 1.284012D+00
MO Center= 6.2D-01, 3.3D-09, -1.4D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.432461 1 Ru py 14 -1.104828 1 Ru py
8 -0.874679 1 Ru py 12 -0.570463 1 Ru pz
63 -0.545284 2 O d -2 15 0.439987 1 Ru pz
9 0.348332 1 Ru pz 56 0.346668 2 O py
34 0.257720 1 Ru f -3 17 0.238509 1 Ru py
Vector 36 Occ=0.000000D+00 E= 1.284012D+00
MO Center= 6.2D-01, 2.9D-09, 7.5D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.432461 1 Ru pz 15 -1.104828 1 Ru pz
9 -0.874679 1 Ru pz 11 0.570463 1 Ru py
66 0.545284 2 O d 1 14 -0.439987 1 Ru py
8 -0.348332 1 Ru py 57 0.346668 2 O pz
18 0.238509 1 Ru pz 63 -0.217154 2 O d -2
Vector 37 Occ=0.000000D+00 E= 1.398891D+00
MO Center= -1.2D-01, 1.5D-10, 1.8D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.507069 1 Ru px 50 -2.153041 2 O s
5 1.895326 1 Ru s 10 -1.564388 1 Ru px
7 1.079716 1 Ru px 46 1.041073 2 O s
54 -0.886271 2 O s 55 0.750019 2 O px
28 0.592839 1 Ru d 2 51 0.574764 2 O px
Vector 38 Occ=0.000000D+00 E= 1.430012D+00
MO Center= 1.3D+00, -3.6D-12, 2.7D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.938661 2 O d -1 35 0.314079 1 Ru f -2
30 -0.183312 1 Ru d -1 25 0.081843 1 Ru d -1
20 -0.039708 1 Ru d -1
Vector 39 Occ=0.000000D+00 E= 1.431362D+00
MO Center= 1.3D+00, -1.3D-11, -2.5D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.816380 2 O d 0 67 0.471337 2 O d 2
38 -0.239600 1 Ru f 1 40 -0.185594 1 Ru f 3
31 -0.159401 1 Ru d 0 33 -0.092030 1 Ru d 2
26 0.075757 1 Ru d 0 28 0.043739 1 Ru d 2
21 -0.039341 1 Ru d 0
Vector 40 Occ=0.000000D+00 E= 1.464250D+00
MO Center= 2.2D-01, 2.2D-08, 4.2D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.474460 1 Ru pz 9 -0.884297 1 Ru pz
15 -0.826994 1 Ru pz 11 0.779621 1 Ru py
8 -0.467572 1 Ru py 66 -0.468814 2 O d 1
14 -0.437273 1 Ru py 18 0.309390 1 Ru pz
39 -0.289164 1 Ru f 2 63 0.247886 2 O d -2
Vector 41 Occ=0.000000D+00 E= 1.464250D+00
MO Center= 2.2D-01, 1.3D-08, -7.1D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.474460 1 Ru py 8 -0.884297 1 Ru py
14 -0.826994 1 Ru py 12 -0.779621 1 Ru pz
9 0.467572 1 Ru pz 63 0.468814 2 O d -2
15 0.437273 1 Ru pz 34 -0.336440 1 Ru f -3
17 0.309390 1 Ru py 66 0.247886 2 O d 1
Vector 42 Occ=0.000000D+00 E= 1.483523D+00
MO Center= 1.3D+00, -1.3D-08, -1.3D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.711503 2 O s 54 -2.200564 2 O s
46 -1.351812 2 O s 3 0.863813 1 Ru s
4 -0.801834 1 Ru s 55 0.750301 2 O px
5 0.705406 1 Ru s 67 -0.541913 2 O d 2
10 -0.477129 1 Ru px 6 0.469452 1 Ru s
Vector 43 Occ=0.000000D+00 E= 1.563253D+00
MO Center= -3.1D-02, -2.4D-08, -2.4D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.638917 1 Ru s 4 -2.641073 1 Ru s
3 2.374637 1 Ru s 50 -2.344590 2 O s
10 1.405695 1 Ru px 51 1.262265 2 O px
54 -1.145942 2 O s 13 1.113330 1 Ru px
46 0.928565 2 O s 2 -0.659369 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.789307D+00
MO Center= -1.2D-01, 1.5D-09, 1.5D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.706930 1 Ru f -1 37 0.535998 1 Ru f 0
39 0.426182 1 Ru f 2 34 0.172984 1 Ru f -3
24 0.036491 1 Ru d -2 27 0.034334 1 Ru d 1
19 -0.026925 1 Ru d -2 11 -0.025811 1 Ru py
29 -0.025500 1 Ru d -2 22 -0.025334 1 Ru d 1
Vector 45 Occ=0.000000D+00 E= 1.789307D+00
MO Center= -1.2D-01, 1.2D-09, 1.2D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.665157 1 Ru f -1 37 -0.569661 1 Ru f 0
39 -0.452947 1 Ru f 2 34 0.162762 1 Ru f -3
27 -0.036491 1 Ru d 1 24 0.034334 1 Ru d -2
22 0.026925 1 Ru d 1 12 -0.025811 1 Ru pz
32 0.025501 1 Ru d 1 19 -0.025334 1 Ru d -2
Vector 46 Occ=0.000000D+00 E= 1.807199D+00
MO Center= -1.3D-01, -5.9D-12, -3.4D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.189192 1 Ru d -1 20 -0.848159 1 Ru d -1
35 -0.679976 1 Ru f -2 30 -0.583744 1 Ru d -1
64 0.226384 2 O d -1
Vector 47 Occ=0.000000D+00 E= 1.822130D+00
MO Center= -1.2D-01, 3.5D-10, 3.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.935711 1 Ru d 0 21 -0.669767 1 Ru d 0
38 0.583245 1 Ru f 1 28 0.540233 1 Ru d 2
31 -0.457319 1 Ru d 0 40 0.451779 1 Ru f 3
23 -0.386690 1 Ru d 2 33 -0.264034 1 Ru d 2
65 0.207634 2 O d 0 67 0.119878 2 O d 2
Vector 48 Occ=0.000000D+00 E= 1.836309D+00
MO Center= 9.6D-02, 4.7D-10, 5.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.180192 1 Ru d -1 20 -0.847490 1 Ru d -1
35 0.664530 1 Ru f -2 30 -0.498773 1 Ru d -1
64 -0.290143 2 O d -1
Vector 49 Occ=0.000000D+00 E= 1.852468D+00
MO Center= 7.3D-02, 6.5D-10, 5.9D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.104349 1 Ru d 0 21 -0.794951 1 Ru d 0
28 0.637596 1 Ru d 2 38 -0.478589 1 Ru f 1
31 -0.466365 1 Ru d 0 23 -0.458965 1 Ru d 2
40 -0.370714 1 Ru f 3 33 -0.269256 1 Ru d 2
65 -0.229909 2 O d 0 67 -0.132738 2 O d 2
Vector 50 Occ=0.000000D+00 E= 1.872068D+00
MO Center= -1.9D-01, -8.5D-09, -7.9D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.127709 1 Ru d -2 27 -1.059464 1 Ru d 1
19 -0.772658 1 Ru d -2 22 0.725899 1 Ru d 1
29 -0.699067 1 Ru d -2 32 0.656762 1 Ru d 1
34 -0.344929 1 Ru f -3 56 0.271676 2 O py
57 0.255235 2 O pz 39 -0.245928 1 Ru f 2
Vector 51 Occ=0.000000D+00 E= 1.872068D+00
MO Center= -1.9D-01, -2.0D-09, -2.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.127709 1 Ru d 1 24 1.059464 1 Ru d -2
22 -0.772658 1 Ru d 1 19 -0.725899 1 Ru d -2
32 -0.699067 1 Ru d 1 29 -0.656762 1 Ru d -2
34 -0.324055 1 Ru f -3 57 -0.271676 2 O pz
39 0.261769 1 Ru f 2 56 0.255235 2 O py
Vector 52 Occ=0.000000D+00 E= 1.976096D+00
MO Center= -1.6D-02, 4.0D-09, 4.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.581606 1 Ru s 54 -3.724413 2 O s
13 3.013078 1 Ru px 4 -2.920096 1 Ru s
3 2.381626 1 Ru s 50 -1.541949 2 O s
55 1.381814 2 O px 33 1.314405 1 Ru d 2
51 0.800871 2 O px 31 -0.758872 1 Ru d 0
Vector 53 Occ=0.000000D+00 E= 2.089527D+00
MO Center= 2.5D-01, -1.3D-09, -1.3D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.154993 1 Ru s 28 -1.135914 1 Ru d 2
3 -0.971900 1 Ru s 23 0.865993 1 Ru d 2
26 0.655820 1 Ru d 0 33 0.563798 1 Ru d 2
46 0.533322 2 O s 50 -0.518310 2 O s
51 0.504919 2 O px 21 -0.499981 1 Ru d 0
Vector 54 Occ=0.000000D+00 E= 2.290083D+00
MO Center= 5.7D-01, -1.1D-10, -4.8D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.902475 1 Ru d -2 63 0.722172 2 O d -2
34 0.673505 1 Ru f -3 19 -0.500638 1 Ru d -2
52 -0.456124 2 O py 27 -0.437495 1 Ru d 1
11 0.372161 1 Ru py 66 -0.350089 2 O d 1
39 0.264659 1 Ru f 2 22 0.242696 1 Ru d 1
Vector 55 Occ=0.000000D+00 E= 2.290083D+00
MO Center= 5.7D-01, -1.8D-11, -5.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.902475 1 Ru d 1 66 0.722172 2 O d 1
39 -0.545945 1 Ru f 2 22 -0.500638 1 Ru d 1
53 0.456124 2 O pz 24 0.437495 1 Ru d -2
37 0.429036 1 Ru f 0 12 -0.372161 1 Ru pz
63 0.350089 2 O d -2 34 0.326496 1 Ru f -3
Vector 56 Occ=0.000000D+00 E= 3.045071D+00
MO Center= 1.0D+00, 7.9D-10, 7.9D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.354722 2 O s 51 -2.728655 2 O px
10 -2.681896 1 Ru px 5 -2.288068 1 Ru s
4 -2.178973 1 Ru s 3 2.091110 1 Ru s
28 -1.259961 1 Ru d 2 67 1.200073 2 O d 2
13 -1.084637 1 Ru px 46 -1.003887 2 O s
Vector 57 Occ=0.000000D+00 E= 4.987050D+00
MO Center= 1.5D+00, -1.1D-11, 5.4D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.325428 2 O py 44 -1.096006 2 O py
52 -0.806619 2 O py 49 -0.791725 2 O pz
45 0.654683 2 O pz 53 0.481823 2 O pz
56 0.308977 2 O py 57 -0.184563 2 O pz
17 -0.095646 1 Ru py 29 0.068837 1 Ru d -2
Vector 58 Occ=0.000000D+00 E= 4.987050D+00
MO Center= 1.5D+00, -2.7D-11, -4.4D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.325428 2 O pz 45 -1.096006 2 O pz
53 -0.806619 2 O pz 48 0.791725 2 O py
44 -0.654683 2 O py 52 -0.481823 2 O py
57 0.308977 2 O pz 56 0.184563 2 O py
18 -0.095646 1 Ru pz 32 -0.068837 1 Ru d 1
Vector 59 Occ=0.000000D+00 E= 5.383772D+00
MO Center= 1.4D+00, 4.8D-11, 4.5D-11, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.675052 2 O px 43 -1.273825 2 O px
54 1.020085 2 O s 10 0.743449 1 Ru px
13 -0.637484 1 Ru px 3 -0.622024 1 Ru s
4 0.613225 1 Ru s 51 -0.613556 2 O px
28 0.574911 1 Ru d 2 5 -0.425337 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.623008D+00
MO Center= 1.5D+00, 4.0D-12, 4.4D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126551 2 O d -1 64 -0.527082 2 O d -1
30 0.046363 1 Ru d -1 35 0.034299 1 Ru f -2
Vector 61 Occ=0.000000D+00 E= 6.623083D+00
MO Center= 1.5D+00, 4.2D-12, 4.7D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975621 2 O d 0 62 0.563275 2 O d 2
65 -0.456475 2 O d 0 67 -0.263546 2 O d 2
31 0.039946 1 Ru d 0 38 -0.027173 1 Ru f 1
Vector 62 Occ=0.000000D+00 E= 6.786921D+00
MO Center= 1.5D+00, -3.8D-12, -6.7D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.939066 2 O d -2 61 0.653950 2 O d 1
63 -0.529000 2 O d -2 66 -0.368387 2 O d 1
24 -0.127483 1 Ru d -2 52 0.120332 2 O py
34 -0.094060 1 Ru f -3 11 -0.092297 1 Ru py
27 -0.088777 1 Ru d 1 53 -0.083798 2 O pz
Vector 63 Occ=0.000000D+00 E= 6.786921D+00
MO Center= 1.5D+00, -8.8D-13, 4.9D-13, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.939066 2 O d 1 58 -0.653950 2 O d -2
66 -0.529000 2 O d 1 63 0.368387 2 O d -2
27 -0.127483 1 Ru d 1 53 -0.120332 2 O pz
12 0.092297 1 Ru pz 24 0.088777 1 Ru d -2
52 -0.083798 2 O py 39 0.076809 1 Ru f 2
Vector 64 Occ=0.000000D+00 E= 7.106705D+00
MO Center= 1.6D+00, -3.3D-12, -3.1D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.391772 1 Ru s 50 -1.183692 2 O s
51 1.065365 2 O px 62 1.029465 2 O d 2
10 0.934611 1 Ru px 54 -0.937957 2 O s
67 -0.894523 2 O d 2 13 0.695195 1 Ru px
4 0.660964 1 Ru s 60 -0.594362 2 O d 0
Vector 65 Occ=0.000000D+00 E= 2.813461D+01
MO Center= -9.8D-02, -3.9D-10, -3.8D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.265706 1 Ru s 3 -2.539250 1 Ru s
4 1.755299 1 Ru s 1 -1.704969 1 Ru s
5 -0.813535 1 Ru s 54 0.635415 2 O s
13 -0.377392 1 Ru px 10 0.314187 1 Ru px
55 -0.308455 2 O px 50 -0.172722 2 O s
Vector 66 Occ=0.000000D+00 E= 4.990463D+01
MO Center= 1.5D+00, -9.2D-14, -9.1D-14, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339785 2 O s 41 2.247025 2 O s
50 -0.515799 2 O s 46 0.326118 2 O s
5 0.271263 1 Ru s 13 0.205299 1 Ru px
51 0.189089 2 O px 10 0.096125 1 Ru px
33 0.086625 1 Ru d 2 31 -0.050013 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.629721D+01
MO Center= -1.2D-01, -2.8D-11, -2.8D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.950847 1 Ru s 2 -1.487483 1 Ru s
3 0.831390 1 Ru s 4 -0.550138 1 Ru s
5 0.258625 1 Ru s 54 -0.199819 2 O s
13 0.119058 1 Ru px 55 0.097005 2 O px
10 -0.092112 1 Ru px 50 0.048254 2 O s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.970707D+01
MO Center= 1.5D+00, 2.1D-13, 1.9D-13, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.552937 2 O s 42 0.469705 2 O s
Vector 2 Occ=1.000000D+00 E=-3.251798D+00
MO Center= -1.2D-01, 2.7D-09, 2.6D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.869655 1 Ru s 2 -0.658403 1 Ru s
4 0.433511 1 Ru s 1 0.156357 1 Ru s
Vector 3 Occ=1.000000D+00 E=-2.091681D+00
MO Center= -8.8D-02, 2.7D-11, 1.3D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.847085 1 Ru px 10 0.167251 1 Ru px
46 0.048889 2 O s 50 0.038351 2 O s
47 -0.029033 2 O px
Vector 4 Occ=1.000000D+00 E=-2.038894D+00
MO Center= -1.2D-01, 5.2D-11, 8.9D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.610550 1 Ru py 9 -0.613160 1 Ru pz
11 0.118328 1 Ru py 12 -0.118833 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.038894D+00
MO Center= -1.2D-01, -2.4D-09, -2.4D-09, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.613160 1 Ru py 9 0.610550 1 Ru pz
11 0.118833 1 Ru py 12 0.118328 1 Ru pz
Vector 6 Occ=1.000000D+00 E=-1.068920D+00
MO Center= 1.3D+00, -8.5D-12, -1.2D-11, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.572185 2 O s 50 0.524134 2 O s
7 -0.201518 1 Ru px 42 -0.199044 2 O s
3 -0.146226 1 Ru s 41 -0.120908 2 O s
23 0.088195 1 Ru d 2 2 0.078769 1 Ru s
51 -0.064704 2 O px 28 0.060225 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-5.202815D-01
MO Center= 1.2D+00, -9.7D-10, -9.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.371203 2 O px 51 0.310526 2 O px
23 -0.267016 1 Ru d 2 43 0.246368 2 O px
28 -0.191122 1 Ru d 2 3 0.156441 1 Ru s
21 0.154162 1 Ru d 0 50 0.142687 2 O s
46 0.134302 2 O s 7 0.118382 1 Ru px
Vector 8 Occ=1.000000D+00 E=-4.680769D-01
MO Center= 9.5D-01, -1.5D-10, -8.0D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.240799 2 O pz 53 0.234629 2 O pz
48 -0.228732 2 O py 52 -0.222871 2 O py
22 -0.221168 1 Ru d 1 19 -0.210085 1 Ru d -2
27 -0.164167 1 Ru d 1 45 0.159866 2 O pz
24 -0.155941 1 Ru d -2 44 -0.151854 2 O py
Vector 9 Occ=1.000000D+00 E=-4.680769D-01
MO Center= 9.5D-01, 4.9D-10, 4.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.240799 2 O py 52 0.234629 2 O py
49 0.228732 2 O pz 53 0.222871 2 O pz
19 0.221168 1 Ru d -2 22 -0.210085 1 Ru d 1
24 0.164167 1 Ru d -2 44 0.159866 2 O py
27 -0.155941 1 Ru d 1 45 0.151854 2 O pz
Vector 10 Occ=1.000000D+00 E=-3.874534D-01
MO Center= -1.2D-01, 4.9D-10, 5.0D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.498961 1 Ru d 0 26 0.353637 1 Ru d 0
23 0.288075 1 Ru d 2 28 0.204172 1 Ru d 2
31 0.178184 1 Ru d 0 33 0.102875 1 Ru d 2
Vector 11 Occ=0.000000D+00 E=-1.403309D-01
MO Center= -8.9D-02, 3.8D-09, 3.8D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.519421 1 Ru s 3 -0.328820 1 Ru s
6 0.296337 1 Ru s 4 -0.284834 1 Ru s
23 -0.222612 1 Ru d 2 2 0.194410 1 Ru s
33 -0.180329 1 Ru d 2 13 -0.171265 1 Ru px
28 -0.162106 1 Ru d 2 51 -0.159566 2 O px
Vector 12 Occ=0.000000D+00 E=-1.378054D-01
MO Center= -1.2D-01, 3.7D-09, 3.9D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.517110 1 Ru d -1 25 0.355850 1 Ru d -1
30 0.356184 1 Ru d -1
Vector 13 Occ=0.000000D+00 E=-1.015191D-01
MO Center= 1.9D-01, -7.1D-11, -6.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.336799 1 Ru d 1 19 0.303604 1 Ru d -2
27 0.227324 1 Ru d 1 53 0.228338 2 O pz
24 0.204919 1 Ru d -2 52 -0.205833 2 O py
32 0.202848 1 Ru d 1 29 0.182855 1 Ru d -2
49 0.174418 2 O pz 48 -0.157227 2 O py
Vector 14 Occ=0.000000D+00 E=-1.015191D-01
MO Center= 1.9D-01, -1.5D-08, -1.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.336799 1 Ru d -2 22 -0.303604 1 Ru d 1
24 0.227324 1 Ru d -2 52 -0.228338 2 O py
27 -0.204919 1 Ru d 1 53 -0.205833 2 O pz
29 0.202848 1 Ru d -2 32 -0.182855 1 Ru d 1
48 -0.174418 2 O py 49 -0.157227 2 O pz
Vector 15 Occ=0.000000D+00 E=-4.395921D-02
MO Center= -8.2D-01, 8.4D-09, 8.0D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.430728 1 Ru s 5 0.376785 1 Ru s
13 -0.270275 1 Ru px 16 -0.268285 1 Ru px
7 0.256602 1 Ru px 51 0.250394 2 O px
23 0.248205 1 Ru d 2 55 0.225774 2 O px
33 0.212269 1 Ru d 2 50 -0.206334 2 O s
Vector 16 Occ=0.000000D+00 E= 2.473872D-02
MO Center= -1.7D-01, 5.9D-09, 4.1D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.827768 1 Ru py 14 0.321529 1 Ru py
18 0.227752 1 Ru pz 56 -0.206728 2 O py
52 -0.189891 2 O py 19 0.171140 1 Ru d -2
48 -0.150253 2 O py 8 -0.141891 1 Ru py
24 0.122077 1 Ru d -2 44 -0.100442 2 O py
Vector 17 Occ=0.000000D+00 E= 2.473872D-02
MO Center= -1.7D-01, 6.8D-10, 1.1D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.827768 1 Ru pz 15 0.321529 1 Ru pz
17 -0.227752 1 Ru py 57 -0.206728 2 O pz
53 -0.189891 2 O pz 22 -0.171140 1 Ru d 1
49 -0.150253 2 O pz 9 -0.141891 1 Ru pz
27 -0.122077 1 Ru d 1 45 -0.100442 2 O pz
Vector 18 Occ=0.000000D+00 E= 4.349531D-02
MO Center= 1.4D+00, -6.8D-09, -7.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.919493 2 O s 6 -1.627256 1 Ru s
16 -1.252632 1 Ru px 55 -0.760088 2 O px
13 -0.660846 1 Ru px 5 -0.509774 1 Ru s
33 -0.251067 1 Ru d 2 50 0.237756 2 O s
31 0.144954 1 Ru d 0 46 0.134400 2 O s
Vector 19 Occ=0.000000D+00 E= 1.364724D-01
MO Center= -1.6D+00, 2.5D-08, 1.9D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.973201 1 Ru s 54 -1.451401 2 O s
13 1.391193 1 Ru px 5 -0.847976 1 Ru s
55 0.663098 2 O px 16 -0.614145 1 Ru px
4 0.330717 1 Ru s 3 0.185838 1 Ru s
10 -0.174881 1 Ru px 33 0.139798 1 Ru d 2
Vector 20 Occ=0.000000D+00 E= 1.645294D-01
MO Center= 3.8D-01, -2.0D-08, -1.3D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.316009 1 Ru py 15 0.921091 1 Ru pz
17 -0.769521 1 Ru py 18 -0.538597 1 Ru pz
56 -0.428779 2 O py 57 -0.300108 2 O pz
11 -0.203069 1 Ru py 8 -0.179372 1 Ru py
12 -0.142131 1 Ru pz 9 -0.125545 1 Ru pz
Vector 21 Occ=0.000000D+00 E= 1.645294D-01
MO Center= 3.8D-01, -6.3D-11, -4.7D-10, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.316009 1 Ru pz 14 -0.921091 1 Ru py
18 -0.769521 1 Ru pz 17 0.538597 1 Ru py
57 -0.428779 2 O pz 56 0.300108 2 O py
12 -0.203069 1 Ru pz 9 -0.179372 1 Ru pz
11 0.142131 1 Ru py 8 0.125545 1 Ru py
Vector 22 Occ=0.000000D+00 E= 1.980751D-01
MO Center= 2.1D+00, 1.4D-09, 1.8D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.851164 2 O px 5 1.685019 1 Ru s
6 -0.857283 1 Ru s 16 -0.800702 1 Ru px
51 -0.536688 2 O px 13 0.372147 1 Ru px
54 0.339268 2 O s 50 -0.236940 2 O s
4 -0.205358 1 Ru s 33 -0.123715 1 Ru d 2
Vector 23 Occ=0.000000D+00 E= 2.068223D-01
MO Center= 1.0D+00, -7.7D-09, -3.0D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.518897 2 O py 17 -0.902647 1 Ru py
57 0.612013 2 O pz 52 -0.535469 2 O py
18 -0.363706 1 Ru pz 53 -0.215758 2 O pz
14 0.186080 1 Ru py 44 -0.115564 2 O py
48 -0.114092 2 O py 8 -0.079341 1 Ru py
Vector 24 Occ=0.000000D+00 E= 2.068223D-01
MO Center= 1.0D+00, 6.5D-10, -1.7D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.518897 2 O pz 18 -0.902647 1 Ru pz
56 -0.612013 2 O py 53 -0.535469 2 O pz
17 0.363706 1 Ru py 52 0.215758 2 O py
15 0.186080 1 Ru pz 45 -0.115564 2 O pz
49 -0.114092 2 O pz 9 -0.079341 1 Ru pz
Vector 25 Occ=0.000000D+00 E= 2.628346D-01
MO Center= 1.1D+00, -1.0D-09, -1.3D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.984930 2 O s 5 -2.083550 1 Ru s
6 -1.675025 1 Ru s 55 -1.627022 2 O px
50 -1.321992 2 O s 16 -1.236090 1 Ru px
13 -0.520375 1 Ru px 46 -0.162825 2 O s
28 0.147878 1 Ru d 2 23 0.142429 1 Ru d 2
Vector 26 Occ=0.000000D+00 E= 3.485688D-01
MO Center= -1.2D-01, -6.3D-10, -7.4D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.153326 1 Ru d -1 25 -0.560351 1 Ru d -1
20 -0.363671 1 Ru d -1
Vector 27 Occ=0.000000D+00 E= 3.835111D-01
MO Center= 1.8D-02, -5.0D-09, -4.7D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.450367 1 Ru s 54 -3.345090 2 O s
13 2.294480 1 Ru px 55 1.775547 2 O px
33 -0.543173 1 Ru d 2 51 0.501978 2 O px
4 -0.416501 1 Ru s 28 0.413513 1 Ru d 2
6 0.329235 1 Ru s 31 0.313602 1 Ru d 0
Vector 28 Occ=0.000000D+00 E= 3.836543D-01
MO Center= -1.2D-01, 9.7D-10, 8.4D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.029923 1 Ru d 0 33 0.594627 1 Ru d 2
26 -0.438223 1 Ru d 0 21 -0.252131 1 Ru d 0
28 -0.253008 1 Ru d 2 23 -0.145568 1 Ru d 2
Vector 29 Occ=0.000000D+00 E= 4.480152D-01
MO Center= 9.5D-03, 1.9D-09, 1.5D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.307875 1 Ru d -2 32 -0.956445 1 Ru d 1
56 -0.727477 2 O py 57 -0.532001 2 O pz
14 0.454861 1 Ru py 24 -0.445642 1 Ru d -2
15 0.332639 1 Ru pz 27 0.325897 1 Ru d 1
52 -0.243983 2 O py 17 0.238012 1 Ru py
Vector 30 Occ=0.000000D+00 E= 4.480152D-01
MO Center= 9.5D-03, -2.4D-10, -8.2D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.307875 1 Ru d 1 29 0.956445 1 Ru d -2
57 0.727477 2 O pz 56 -0.532001 2 O py
15 -0.454861 1 Ru pz 27 -0.445642 1 Ru d 1
14 0.332639 1 Ru py 24 -0.325897 1 Ru d -2
53 0.243983 2 O pz 18 -0.238012 1 Ru pz
Vector 31 Occ=0.000000D+00 E= 5.220890D-01
MO Center= 2.8D-01, 3.1D-09, 3.2D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.672984 2 O s 5 -6.936901 1 Ru s
13 -5.552270 1 Ru px 55 -2.660236 2 O px
33 -2.198305 1 Ru d 2 50 1.996780 2 O s
6 -1.955520 1 Ru s 51 -1.332313 2 O px
31 1.269192 1 Ru d 0 4 0.953844 1 Ru s
Vector 32 Occ=0.000000D+00 E= 1.067666D+00
MO Center= 2.0D+00, -6.2D-10, -4.0D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.291314 2 O s 5 3.079871 1 Ru s
51 2.853718 2 O px 13 2.458207 1 Ru px
50 -1.139670 2 O s 47 -0.842195 2 O px
33 0.834476 1 Ru d 2 6 0.718737 1 Ru s
31 -0.481785 1 Ru d 0 10 0.459705 1 Ru px
Vector 33 Occ=0.000000D+00 E= 1.081305D+00
MO Center= 1.5D+00, 2.6D-10, 3.2D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.713612 2 O py 56 -0.873379 2 O py
48 -0.848538 2 O py 53 0.472307 2 O pz
17 0.307490 1 Ru py 44 -0.255293 2 O py
57 -0.240721 2 O pz 49 -0.233875 2 O pz
14 -0.211438 1 Ru py 24 -0.102899 1 Ru d -2
Vector 34 Occ=0.000000D+00 E= 1.081305D+00
MO Center= 1.5D+00, -3.0D-12, 3.1D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.713612 2 O pz 57 -0.873379 2 O pz
49 -0.848538 2 O pz 52 -0.472307 2 O py
18 0.307490 1 Ru pz 45 -0.255293 2 O pz
56 0.240721 2 O py 48 0.233875 2 O py
15 -0.211438 1 Ru pz 27 0.102899 1 Ru d 1
Vector 35 Occ=0.000000D+00 E= 1.309282D+00
MO Center= 5.5D-01, 2.1D-09, 1.6D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.245204 1 Ru py 12 1.044980 1 Ru pz
14 -0.923746 1 Ru py 15 -0.775211 1 Ru pz
8 -0.768101 1 Ru py 9 -0.644593 1 Ru pz
63 -0.436679 2 O d -2 66 0.366462 2 O d 1
56 0.266144 2 O py 57 0.223349 2 O pz
Vector 36 Occ=0.000000D+00 E= 1.309282D+00
MO Center= 5.5D-01, -9.4D-10, -5.5D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.245204 1 Ru pz 11 -1.044980 1 Ru py
15 -0.923746 1 Ru pz 14 0.775211 1 Ru py
9 -0.768101 1 Ru pz 8 0.644593 1 Ru py
66 0.436679 2 O d 1 63 0.366462 2 O d -2
57 0.266144 2 O pz 56 -0.223349 2 O py
Vector 37 Occ=0.000000D+00 E= 1.409759D+00
MO Center= -5.0D-02, -3.4D-10, -2.8D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.321587 1 Ru px 50 -2.203033 2 O s
5 1.727508 1 Ru s 10 -1.516791 1 Ru px
46 1.102355 2 O s 7 1.062058 1 Ru px
55 0.672715 2 O px 54 -0.616064 2 O s
28 0.599574 1 Ru d 2 16 -0.518948 1 Ru px
Vector 38 Occ=0.000000D+00 E= 1.452774D+00
MO Center= 1.3D+00, -4.8D-10, -4.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.824581 2 O d 0 67 0.476072 2 O d 2
38 -0.221992 1 Ru f 1 40 -0.171954 1 Ru f 3
31 -0.165959 1 Ru d 0 33 -0.095816 1 Ru d 2
26 0.093996 1 Ru d 0 21 -0.055955 1 Ru d 0
28 0.054269 1 Ru d 2 23 -0.032306 1 Ru d 2
Vector 39 Occ=0.000000D+00 E= 1.455717D+00
MO Center= 1.4D+00, -5.8D-11, -3.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.959445 2 O d -1 35 0.259557 1 Ru f -2
30 -0.182590 1 Ru d -1 25 0.103404 1 Ru d -1
20 -0.064823 1 Ru d -1
Vector 40 Occ=0.000000D+00 E= 1.485298D+00
MO Center= 3.0D-01, 1.7D-08, 1.8D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.152093 1 Ru pz 11 1.066544 1 Ru py
9 -0.694807 1 Ru pz 8 -0.643214 1 Ru py
15 -0.612249 1 Ru pz 14 -0.566787 1 Ru py
66 -0.419857 2 O d 1 63 0.388681 2 O d -2
34 -0.261945 1 Ru f -3 18 0.242415 1 Ru pz
Vector 41 Occ=0.000000D+00 E= 1.485298D+00
MO Center= 3.0D-01, -5.2D-10, -2.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.152093 1 Ru py 12 -1.066544 1 Ru pz
8 -0.694807 1 Ru py 9 0.643214 1 Ru pz
14 -0.612249 1 Ru py 15 0.566787 1 Ru pz
63 0.419857 2 O d -2 66 0.388681 2 O d 1
34 -0.282956 1 Ru f -3 17 0.242415 1 Ru py
Vector 42 Occ=0.000000D+00 E= 1.495228D+00
MO Center= 1.2D+00, -1.1D-08, -1.1D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.614468 2 O s 54 -2.228581 2 O s
46 -1.326067 2 O s 3 0.814154 1 Ru s
5 0.755017 1 Ru s 4 -0.745479 1 Ru s
55 0.744802 2 O px 67 -0.552952 2 O d 2
10 -0.484145 1 Ru px 6 0.479308 1 Ru s
Vector 43 Occ=0.000000D+00 E= 1.600592D+00
MO Center= -4.4D-02, -8.0D-09, -7.8D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.758330 1 Ru s 4 -2.719798 1 Ru s
3 2.452973 1 Ru s 50 -2.388870 2 O s
10 1.443152 1 Ru px 51 1.281395 2 O px
54 -1.277821 2 O s 13 1.214353 1 Ru px
46 0.923017 2 O s 2 -0.681747 1 Ru s
Vector 44 Occ=0.000000D+00 E= 1.830873D+00
MO Center= -1.3D-01, 2.6D-09, 2.7D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.648618 1 Ru d -1 20 -1.211030 1 Ru d -1
30 -0.739044 1 Ru d -1 35 -0.098876 1 Ru f -2
64 -0.034042 2 O d -1
Vector 45 Occ=0.000000D+00 E= 1.859500D+00
MO Center= -1.5D-01, -7.8D-09, -8.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.419666 1 Ru d 0 21 -1.033443 1 Ru d 0
28 0.819644 1 Ru d 2 31 -0.635694 1 Ru d 0
23 -0.596659 1 Ru d 2 33 -0.367018 1 Ru d 2
38 0.132781 1 Ru f 1 40 0.102852 1 Ru f 3
Vector 46 Occ=0.000000D+00 E= 1.869331D+00
MO Center= -1.3D-01, -1.3D-09, 1.3D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.640780 1 Ru f 0 36 0.586798 1 Ru f -1
39 -0.433290 1 Ru f 2 34 0.192618 1 Ru f -3
27 0.184362 1 Ru d 1 24 -0.147200 1 Ru d -2
22 -0.131670 1 Ru d 1 32 -0.110481 1 Ru d 1
19 0.105129 1 Ru d -2 29 0.088211 1 Ru d -2
Vector 47 Occ=0.000000D+00 E= 1.869331D+00
MO Center= -1.3D-01, 1.1D-08, 8.8D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.734942 1 Ru f -1 37 0.511616 1 Ru f 0
39 0.345951 1 Ru f 2 34 0.241246 1 Ru f -3
24 -0.184362 1 Ru d -2 27 -0.147200 1 Ru d 1
19 0.131670 1 Ru d -2 29 0.110481 1 Ru d -2
22 0.105129 1 Ru d 1 32 0.088211 1 Ru d 1
Vector 48 Occ=0.000000D+00 E= 1.900573D+00
MO Center= 7.7D-02, 4.7D-09, 5.0D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.748152 1 Ru f 1 40 0.579516 1 Ru f 3
65 0.293791 2 O d 0 26 -0.226016 1 Ru d 0
67 0.169621 2 O d 2 21 0.166032 1 Ru d 0
28 -0.130490 1 Ru d 2 23 0.095859 1 Ru d 2
31 0.059977 1 Ru d 0 33 0.034628 1 Ru d 2
Vector 49 Occ=0.000000D+00 E= 1.910657D+00
MO Center= -1.8D-01, -3.9D-09, -4.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.101632 1 Ru d 1 24 1.066635 1 Ru d -2
22 -0.766507 1 Ru d 1 19 -0.742157 1 Ru d -2
32 -0.648449 1 Ru d 1 29 -0.627849 1 Ru d -2
39 0.332593 1 Ru f 2 34 -0.290636 1 Ru f -3
57 -0.257277 2 O pz 56 0.249104 2 O py
Vector 50 Occ=0.000000D+00 E= 1.910657D+00
MO Center= -1.8D-01, -1.0D-08, -1.0D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.101632 1 Ru d -2 27 -1.066635 1 Ru d 1
19 -0.766507 1 Ru d -2 22 0.742157 1 Ru d 1
29 -0.648449 1 Ru d -2 32 0.627849 1 Ru d 1
39 -0.322027 1 Ru f 2 34 -0.300172 1 Ru f -3
56 0.257277 2 O py 57 0.249104 2 O pz
Vector 51 Occ=0.000000D+00 E= 1.924715D+00
MO Center= 4.3D-02, 5.3D-09, 5.3D-09, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.962021 1 Ru f -2 64 -0.316680 2 O d -1
25 0.143874 1 Ru d -1 20 -0.105798 1 Ru d -1
Vector 52 Occ=0.000000D+00 E= 2.007840D+00
MO Center= -2.5D-03, 2.9D-09, 2.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.250085 1 Ru s 54 -3.592132 2 O s
13 2.876294 1 Ru px 4 -2.632283 1 Ru s
3 2.158654 1 Ru s 50 -1.455574 2 O s
33 1.324107 1 Ru d 2 55 1.292817 2 O px
28 -0.844814 1 Ru d 2 51 0.793978 2 O px
Vector 53 Occ=0.000000D+00 E= 2.110011D+00
MO Center= 2.5D-01, 1.5D-10, 1.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.523990 1 Ru s 3 -1.272689 1 Ru s
5 -1.026391 1 Ru s 28 -0.998614 1 Ru d 2
23 0.780895 1 Ru d 2 26 0.576550 1 Ru d 0
46 0.496471 2 O s 21 -0.450850 1 Ru d 0
55 -0.427034 2 O px 51 0.399731 2 O px
Vector 54 Occ=0.000000D+00 E= 2.327199D+00
MO Center= 5.5D-01, 8.3D-11, 9.0D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.732284 1 Ru d -2 27 -0.612566 1 Ru d 1
63 0.605718 2 O d -2 34 0.589391 1 Ru f -3
66 -0.506692 2 O d 1 19 -0.407424 1 Ru d -2
39 0.405380 1 Ru f 2 52 -0.383299 2 O py
22 0.340815 1 Ru d 1 11 0.325248 1 Ru py
Vector 55 Occ=0.000000D+00 E= 2.327199D+00
MO Center= 5.5D-01, -3.5D-10, -3.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.732284 1 Ru d 1 24 0.612566 1 Ru d -2
66 0.605718 2 O d 1 63 0.506692 2 O d -2
34 0.493034 1 Ru f -3 39 -0.484607 1 Ru f 2
22 -0.407424 1 Ru d 1 53 0.383299 2 O pz
37 0.370152 1 Ru f 0 19 -0.340815 1 Ru d -2
Vector 56 Occ=0.000000D+00 E= 3.055828D+00
MO Center= 1.0D+00, 6.7D-10, 6.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.346273 2 O s 51 -2.718185 2 O px
10 -2.675242 1 Ru px 5 -2.262642 1 Ru s
4 -2.207597 1 Ru s 3 2.121375 1 Ru s
28 -1.250994 1 Ru d 2 67 1.197956 2 O d 2
13 -1.074060 1 Ru px 46 -1.007131 2 O s
Vector 57 Occ=0.000000D+00 E= 5.026983D+00
MO Center= 1.5D+00, -3.5D-11, 1.5D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.386369 2 O py 44 -1.157469 2 O py
52 -0.839509 2 O py 49 -0.657057 2 O pz
45 0.548572 2 O pz 53 0.397878 2 O pz
56 0.322978 2 O py 57 -0.153073 2 O pz
17 -0.100022 1 Ru py 29 0.070454 1 Ru d -2
Vector 58 Occ=0.000000D+00 E= 5.026983D+00
MO Center= 1.5D+00, -4.5D-11, -9.2D-11, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.386369 2 O pz 45 -1.157469 2 O pz
53 -0.839509 2 O pz 48 0.657057 2 O py
44 -0.548572 2 O py 52 -0.397878 2 O py
57 0.322978 2 O pz 56 0.153073 2 O py
18 -0.100022 1 Ru pz 32 -0.070454 1 Ru d 1
Vector 59 Occ=0.000000D+00 E= 5.386547D+00
MO Center= 1.4D+00, 5.9D-11, 5.7D-11, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.672457 2 O px 43 -1.274691 2 O px
54 1.017574 2 O s 10 0.736520 1 Ru px
13 -0.630904 1 Ru px 3 -0.621420 1 Ru s
4 0.610754 1 Ru s 51 -0.612812 2 O px
28 0.568808 1 Ru d 2 5 -0.422243 1 Ru s
Vector 60 Occ=0.000000D+00 E= 6.697589D+00
MO Center= 1.5D+00, 8.1D-12, 6.8D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.975625 2 O d 0 62 0.563277 2 O d 2
65 -0.452346 2 O d 0 67 -0.261162 2 O d 2
31 0.039361 1 Ru d 0 38 -0.026954 1 Ru f 1
Vector 61 Occ=0.000000D+00 E= 6.697603D+00
MO Center= 1.5D+00, 8.9D-12, 7.5D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.126554 2 O d -1 64 -0.522266 2 O d -1
30 0.044990 1 Ru d -1 35 0.034043 1 Ru f -2
Vector 62 Occ=0.000000D+00 E= 6.813145D+00
MO Center= 1.5D+00, -8.8D-12, -7.7D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.875708 2 O d -2 61 -0.736748 2 O d 1
63 -0.491026 2 O d -2 66 0.413108 2 O d 1
24 -0.119009 1 Ru d -2 52 0.107416 2 O py
27 0.100124 1 Ru d 1 53 0.090371 2 O pz
34 -0.087489 1 Ru f -3 11 -0.086032 1 Ru py
Vector 63 Occ=0.000000D+00 E= 6.813145D+00
MO Center= 1.5D+00, -9.1D-12, -9.0D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.875708 2 O d 1 58 0.736748 2 O d -2
66 -0.491026 2 O d 1 63 -0.413108 2 O d -2
27 -0.119009 1 Ru d 1 53 -0.107416 2 O pz
24 -0.100124 1 Ru d -2 52 0.090371 2 O py
12 0.086032 1 Ru pz 34 -0.073606 1 Ru f -3
Vector 64 Occ=0.000000D+00 E= 7.130837D+00
MO Center= 1.5D+00, -2.0D-12, -1.4D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.377283 1 Ru s 50 -1.163160 2 O s
51 1.052574 2 O px 62 1.029444 2 O d 2
54 -0.932668 2 O s 10 0.926841 1 Ru px
67 -0.889247 2 O d 2 13 0.686394 1 Ru px
4 0.658017 1 Ru s 60 -0.594350 2 O d 0
Vector 65 Occ=0.000000D+00 E= 2.810213D+01
MO Center= -9.8D-02, -3.2D-10, -3.2D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.265758 1 Ru s 3 -2.540938 1 Ru s
4 1.756594 1 Ru s 1 -1.704293 1 Ru s
5 -0.813697 1 Ru s 54 0.635857 2 O s
13 -0.377679 1 Ru px 10 0.314273 1 Ru px
55 -0.308673 2 O px 50 -0.172890 2 O s
Vector 66 Occ=0.000000D+00 E= 4.989037D+01
MO Center= 1.5D+00, -6.7D-15, -5.9D-15, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.339831 2 O s 41 2.246984 2 O s
50 -0.515698 2 O s 46 0.326191 2 O s
5 0.271067 1 Ru s 13 0.205105 1 Ru px
51 0.188987 2 O px 10 0.096178 1 Ru px
33 0.086528 1 Ru d 2 31 -0.049957 1 Ru d 0
Vector 67 Occ=0.000000D+00 E= 9.628855D+01
MO Center= -1.2D-01, -2.4D-11, -2.4D-11, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.951569 1 Ru s 2 -1.488860 1 Ru s
3 0.832464 1 Ru s 4 -0.550902 1 Ru s
5 0.258958 1 Ru s 54 -0.200108 2 O s
13 0.119231 1 Ru px 55 0.097145 2 O px
10 -0.092229 1 Ru px 50 0.048328 2 O s
Task times cpu: 3.3s wall: 3.3s
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-m06-2x-173432.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 27 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345898
max element 0.26463266776851463
Task times cpu: 0.3s wall: 0.3s
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-m06-2x-173432.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 28 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345898
max element 0.20286618452553370
Task times cpu: 0.3s wall: 0.3s
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-m06-2x-173432.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 24 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345898
max element 0.20830052107192890
Task times cpu: 0.3s wall: 0.3s
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-m06-2x-173432.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 25 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345898
max element 0.57497497895747196
Task times cpu: 0.3s wall: 0.3s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
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 40 58
current total bytes 0 0
maximum total bytes 306760 42226408
maximum total K-bytes 307 42227
maximum total M-bytes 1 43
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
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, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
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. 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, 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: 52.9s wall: 52.9s
##################### 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.