Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=79934 datafilename=mo_orbital_nwchemarrows-2024-6-21-22-25-184652.out-944359-2024-6-21-16:37:1
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-10-24-9-33-107950.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 107950 ########################
#
# NWChemJobId: 5f923de9044ce4676d7a7543
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Oct 22 19:20:19 2020
# - adding tag homolumoresubmitjob:54670:homolumoresubmitjob osmiles:O=[Ca]:osmiles to input deck.
#
# - pubchem_synonyms = ['CALCIUM OXIDE', 'Lime', 'Quicklime', '1305-78-8', 'Burnt lime', 'Calcium monoxide', 'Calcia', 'Calxyl', 'Gebrannter kalk', 'Unslaked lime', 'Calcium oxide (CaO)', 'Airlock', 'CALX', 'Chaux vive', 'Quick lime', 'Calx usta', 'Rheno
#
# - queue_number = 107950
# - mformula = Ca1O1
# - name = /srv/arrows/Projects/Work/homolumo-54670.xyz theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} mult{2} property{mo_coefficients}
# - smiles = O=[Ca]
# - csmiles = O=[Ca]
# - InChI = InChI=1S/Ca.O
# - InChIKey = ODINCKMPIJJUCX-UHFFFAOYSA-N
# - pubchem_cid = 14778
# - pubchem_smiles = O=[Ca]
# - pubchem_iupac = oxocalcium
# - pubchem_synonym0 = CALCIUM OXIDE
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 1
# - mult = 2
# - 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
#
#
#
#
# ________________________
#
#
# Ca O
#
#
# ________________________
#
#
#
#
#
title "swnc: cb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2"
#machinejob:Shirky
#vtag= homolumoresubmitjob:54670:homolumoresubmitjob osmiles:O=[Ca]:osmiles
echo
start dft-m06-2x-107950
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym noautoz
Ca -0.507708 0.000000 0.000000
O 1.486116 0.000000 0.000000
end
basis "ao basis" cartesian print
Ca library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 2
xc m06-2x
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 1.576000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-m06-2x-107950.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
14
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-m06-2x-107950.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
15
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-m06-2x-107950.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
13
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-m06-2x-107950.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
14
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 107950 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow11
program = /home/bylaska/bin/nwchem
date = Sat Oct 24 09:33:06 2020
compiled = Sun_Nov_26_12:21:41_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision = N/A
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-10-24-9-33-107950.nw
prefix = dft-m06-2x-107950.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-107950.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: cb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
-----------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ca 20.0000 -0.56966400 0.00000000 0.00000000
2 O 8.0000 1.42416000 0.00000000 0.00000000
Atomic Mass
-----------
Ca 39.962590
O 15.994910
Effective nuclear repulsion energy (a.u.) 42.4653128059
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Ca -0.56966400 0.00000000 0.00000000
O 1.42416000 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 Ca | 3.76778 | 1.99382
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
Ca (Calcium)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.02699000E+05 0.000223
1 S 3.03825000E+04 0.001729
1 S 6.91508000E+03 0.009002
1 S 1.95902000E+03 0.036670
1 S 6.40936000E+02 0.119410
1 S 2.33977000E+02 0.291825
2 S 9.22892000E+01 0.404415
2 S 3.72545000E+01 0.296313
3 S 9.13198000E+00 1.000000
4 S 3.81779000E+00 1.000000
5 S 1.04935000E+00 1.000000
6 S 4.28660000E-01 1.000000
7 S 6.28226000E-02 1.000000
8 S 2.60162000E-02 1.000000
9 P 1.01976000E+03 0.002060
9 P 2.41596000E+02 0.016650
9 P 7.76370000E+01 0.077765
10 P 2.91154000E+01 0.241806
10 P 1.17626000E+01 0.432578
10 P 4.92289000E+00 0.367325
11 S 7.10000000E-03 1.000000
12 P 7.10000000E-03 1.000000
13 P 1.90645000E+00 1.000000
14 P 7.36900000E-01 1.000000
15 P 2.76420000E-01 1.000000
16 P 6.02700000E-02 1.000000
17 P 1.79100000E-02 1.000000
18 D 1.50800000E+01 0.036895
18 D 3.92600000E+00 0.177820
18 D 1.23300000E+00 0.425513
19 D 5.20000000E-01 1.000000
20 D 1.30000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ca 6-311++G(2d,2p) 20 51 9s8p3d
O 6-311++G(2d,2p) 11 29 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=m06-2x formula=Ca1O1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ca 6-311++G(2d,2p) 20 51 9s8p3d
O 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 20.000 2.223
2 8.000 1.576
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.07650887 0.00000000 0.00000000 2.223
2 2.69127216 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 ( 92, 0 ) 0
number of -cosmo- surface points = 204
molecular surface = 74.377 angstrom**2
molecular volume = 50.791 angstrom**3
G(cav/disp) = 1.232 kcal/mol
...... 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 : 27
Alpha electrons : 14
Beta electrons : 13
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 80
number of shells: 31
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.
--- ---------- --------- --------- ---------
Ca 1.80 112 19.0 590
O 0.60 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 161
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: -751.51823606
Renormalizing density from 28.00 to 27
Non-variational initial energy
------------------------------
Total energy = -733.954978
1-e energy = -1074.164168
2-e energy = 297.743878
HOMO = -0.855417
LUMO = -0.422575
Time after variat. SCF: 0.8
Time prior to 1st pass: 0.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254950
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -752.2790485180 -7.95D+02 1.12D-02 1.64D+00 1.6
1.12D-02 1.61D+00
d= 0,ls=0.0,diis 2 -752.1727868714 1.06D-01 8.83D-03 9.74D-01 2.4
8.69D-03 7.54D-01
d= 0,ls=0.0,diis 3 -752.4410381395 -2.68D-01 2.54D-03 2.32D-01 3.3
2.65D-03 1.89D-01
d= 0,ls=0.0,diis 4 -752.5170283580 -7.60D-02 4.48D-04 1.49D-03 4.1
6.09D-04 1.69D-03
d= 0,ls=0.0,diis 5 -752.5180940533 -1.07D-03 1.40D-04 8.63D-05 5.0
2.42D-04 7.71D-05
Resetting Diis
d= 0,ls=0.0,diis 6 -752.5179826615 1.11D-04 6.23D-05 1.92D-05 5.8
7.66D-05 1.47D-05
d= 0,ls=0.0,diis 7 -752.5180081912 -2.55D-05 2.35D-05 9.27D-07 6.7
3.59D-05 1.56D-06
d= 0,ls=0.0,diis 8 -752.5180115940 -3.40D-06 1.06D-05 9.93D-08 7.6
2.02D-05 4.35D-07
d= 0,ls=0.0,diis 9 -752.5180122409 -6.47D-07 6.37D-06 2.70D-07 8.4
6.86D-06 9.38D-08
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254110
Stack Space remaining (MW): 62.26 62258404
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -752.6769933622 -1.59D-01 3.00D-03 7.96D-03 9.6
3.20D-03 7.03D-03
d= 0,ls=0.0,diis 2 -752.6864251395 -9.43D-03 4.56D-04 3.49D-03 10.7
4.68D-04 2.84D-03
d= 0,ls=0.0,diis 3 -752.6873771477 -9.52D-04 2.95D-04 7.48D-04 11.9
3.40D-04 6.17D-04
d= 0,ls=0.0,diis 4 -752.6876889906 -3.12D-04 6.77D-05 2.27D-05 13.0
8.60D-05 1.94D-05
d= 0,ls=0.0,diis 5 -752.6876792238 9.77D-06 7.64D-06 1.61D-06 14.2
1.24D-05 2.07D-06
d= 0,ls=0.0,diis 6 -752.6876803917 -1.17D-06 3.67D-06 4.83D-08 15.3
4.08D-06 6.95D-08
d= 0,ls=0.0,diis 7 -752.6876803135 7.83D-08 1.39D-06 9.21D-09 16.5
3.47D-06 2.32D-08
Total DFT energy = -752.687680313467
One electron energy = -1104.236547868436
Coulomb energy = 359.518086006610
Exchange-Corr. energy = -44.539028340319
Nuclear repulsion energy = 42.465312805921
COSMO energy = -5.895502917242
Numeric. integr. density = 27.000001112171
Total iterative time = 15.7s
COSMO solvation results
-----------------------
gas phase energy = -752.518012240852
sol phase energy = -752.687680313467
(electrostatic) solvation energy = 0.169668072614 ( 106.47 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.467380D+02
MO Center= -5.7D-01, 5.3D-18, -2.0D-18, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684972 1 Ca s 1 0.384339 1 Ca s
3 0.033416 1 Ca s 6 0.026714 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.963032D+01
MO Center= 1.4D+00, 4.0D-17, 1.5D-17, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.553899 2 O s 53 0.464261 2 O s
Vector 3 Occ=1.000000D+00 E=-1.584935D+01
MO Center= -5.7D-01, -3.8D-17, -1.4D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569978 1 Ca s 3 0.526373 1 Ca s
2 -0.341098 1 Ca s 1 -0.121090 1 Ca s
6 -0.099603 1 Ca s 5 0.090300 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.296353D+01
MO Center= -5.7D-01, 7.9D-17, 5.3D-18, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.860549 1 Ca pz 13 -0.318094 1 Ca py
11 0.090340 1 Ca pz 21 0.072491 1 Ca pz
10 -0.033393 1 Ca py 20 -0.026796 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.296309D+01
MO Center= -5.7D-01, 4.2D-16, 2.1D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.860562 1 Ca py 14 0.318099 1 Ca pz
10 0.090342 1 Ca py 20 0.072462 1 Ca py
11 0.033394 1 Ca pz 21 0.026785 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.296256D+01
MO Center= -5.7D-01, -7.5D-17, -8.5D-17, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917520 1 Ca px 9 0.096331 1 Ca px
19 0.077240 1 Ca px
Vector 7 Occ=1.000000D+00 E=-1.953339D+00
MO Center= -5.7D-01, 4.1D-16, -9.1D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.597830 1 Ca s 5 0.594371 1 Ca s
4 -0.468568 1 Ca s 3 -0.267133 1 Ca s
2 0.127476 1 Ca s 1 0.042478 1 Ca s
Vector 8 Occ=1.000000D+00 E=-1.205856D+00
MO Center= -3.5D-01, -4.0D-16, 8.0D-17, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.550535 1 Ca px 12 -0.308702 1 Ca px
19 0.260710 1 Ca px 25 0.257721 1 Ca px
57 0.176640 2 O s 61 0.127959 2 O s
53 -0.060918 2 O s 52 -0.039428 2 O s
58 -0.035581 2 O px 9 -0.029665 1 Ca px
Vector 9 Occ=1.000000D+00 E=-1.188923D+00
MO Center= -5.7D-01, -5.2D-16, 1.2D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.564177 1 Ca pz 14 -0.313380 1 Ca pz
21 0.264273 1 Ca pz 27 0.260910 1 Ca pz
23 -0.209675 1 Ca py 13 0.116468 1 Ca py
20 -0.098218 1 Ca py 26 -0.096971 1 Ca py
11 -0.030112 1 Ca pz
Vector 10 Occ=1.000000D+00 E=-1.187221D+00
MO Center= -5.7D-01, -2.6D-16, -7.8D-17, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.564042 1 Ca py 13 -0.313451 1 Ca py
20 0.264495 1 Ca py 26 0.260840 1 Ca py
24 0.209631 1 Ca pz 14 -0.116495 1 Ca pz
21 0.098300 1 Ca pz 27 0.096939 1 Ca pz
10 -0.030118 1 Ca py
Vector 11 Occ=1.000000D+00 E=-1.016550D+00
MO Center= 1.2D+00, -7.6D-17, 2.8D-16, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.541533 2 O s 61 0.459767 2 O s
22 -0.236055 1 Ca px 53 -0.185471 2 O s
12 0.128625 1 Ca px 52 -0.120166 2 O s
19 -0.112399 1 Ca px 25 -0.105755 1 Ca px
6 -0.063144 1 Ca s 7 0.049881 1 Ca s
Vector 12 Occ=1.000000D+00 E=-4.562210D-01
MO Center= 1.4D+00, 1.3D-16, -2.4D-17, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.410508 2 O pz 64 0.402533 2 O pz
56 0.283512 2 O pz 59 -0.151873 2 O py
63 -0.149054 2 O py 55 -0.104906 2 O py
42 0.063309 1 Ca dxz 48 0.060854 1 Ca dxz
36 0.049617 1 Ca dxz 24 -0.046290 1 Ca pz
Vector 13 Occ=1.000000D+00 E=-4.114588D-01
MO Center= 1.4D+00, -1.8D-16, -3.1D-17, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.449953 2 O px 58 0.422675 2 O px
54 0.292545 2 O px 7 -0.182204 1 Ca s
65 0.143574 2 O s 22 0.120005 1 Ca px
6 0.115641 1 Ca s 5 0.084322 1 Ca s
40 -0.075974 1 Ca dxx 34 -0.070428 1 Ca dxx
Vector 14 Occ=1.000000D+00 E=-3.997513D-01
MO Center= 1.4D+00, 6.5D-16, 2.8D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.402568 2 O py 59 0.393793 2 O py
55 0.273295 2 O py 64 0.148964 2 O pz
60 0.145859 2 O pz 56 0.101208 2 O pz
47 0.078141 1 Ca dxy 41 0.077166 1 Ca dxy
67 0.072590 2 O py 35 0.062007 1 Ca dxy
Vector 15 Occ=0.000000D+00 E=-3.065900D-02
MO Center= -7.7D-01, -2.6D-15, 3.1D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.607813 1 Ca s 7 0.314474 1 Ca s
6 -0.307171 1 Ca s 15 0.282680 1 Ca s
65 -0.187452 2 O s 5 -0.121799 1 Ca s
4 0.097546 1 Ca s 57 -0.070661 2 O s
49 0.063494 1 Ca dyy 31 0.054447 1 Ca px
Vector 16 Occ=0.000000D+00 E= 6.020640D-03
MO Center= 1.4D+00, 3.7D-12, -9.5D-12, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.860283 1 Ca px 15 0.457870 1 Ca s
8 -0.295248 1 Ca s 28 0.151121 1 Ca px
65 -0.092530 2 O s 31 0.064755 1 Ca px
6 0.058852 1 Ca s 61 -0.050884 2 O s
22 -0.044390 1 Ca px 62 -0.043870 2 O px
Vector 17 Occ=0.000000D+00 E= 6.538699D-03
MO Center= -6.1D-01, -3.6D-12, 9.4D-12, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.785276 1 Ca pz 17 -0.299977 1 Ca py
30 0.131526 1 Ca pz 33 0.118548 1 Ca pz
48 -0.080516 1 Ca dxz 29 -0.050355 1 Ca py
24 -0.046478 1 Ca pz 32 -0.045390 1 Ca py
36 -0.040223 1 Ca dxz 42 -0.038208 1 Ca dxz
Vector 18 Occ=0.000000D+00 E= 7.357136D-03
MO Center= -6.0D-01, -2.2D-14, -7.7D-15, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.821249 1 Ca py 18 0.314053 1 Ca pz
29 0.138209 1 Ca py 47 -0.079806 1 Ca dxy
32 0.072796 1 Ca py 30 0.052740 1 Ca pz
23 -0.044795 1 Ca py 35 -0.041181 1 Ca dxy
41 -0.039978 1 Ca dxy 63 -0.030797 2 O py
Vector 19 Occ=0.000000D+00 E= 1.668676D-02
MO Center= -3.2D+00, 3.0D-13, 1.0D-13, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -1.431109 1 Ca s 8 1.386596 1 Ca s
16 0.533877 1 Ca px 7 -0.420107 1 Ca s
6 -0.322974 1 Ca s 31 -0.269454 1 Ca px
65 -0.222211 2 O s 49 0.168586 1 Ca dyy
51 0.157470 1 Ca dzz 28 0.132803 1 Ca px
Vector 20 Occ=0.000000D+00 E= 3.163190D-02
MO Center= -7.1D-01, 6.9D-14, -1.9D-13, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.340627 1 Ca pz 18 1.229089 1 Ca pz
32 0.522602 1 Ca py 17 -0.479302 1 Ca py
48 0.163560 1 Ca dxz 30 -0.092847 1 Ca pz
36 0.088572 1 Ca dxz 42 0.086314 1 Ca dxz
24 0.085675 1 Ca pz 47 -0.063747 1 Ca dxy
Vector 21 Occ=0.000000D+00 E= 3.235940D-02
MO Center= -7.1D-01, -6.4D-13, -2.4D-13, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.327597 1 Ca py 17 -1.202223 1 Ca py
33 0.518254 1 Ca pz 18 -0.469139 1 Ca pz
47 -0.167040 1 Ca dxy 29 0.107042 1 Ca py
35 -0.092153 1 Ca dxy 41 -0.090780 1 Ca dxy
23 -0.087760 1 Ca py 48 -0.065234 1 Ca dxz
Vector 22 Occ=0.000000D+00 E= 3.494236D-02
MO Center= -7.8D-02, 2.2D-13, 5.0D-13, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.665119 1 Ca px 16 -1.272467 1 Ca px
8 0.629114 1 Ca s 7 -0.492100 1 Ca s
15 -0.313130 1 Ca s 66 -0.227642 2 O px
46 -0.176139 1 Ca dxx 6 -0.112492 1 Ca s
28 -0.111790 1 Ca px 49 0.088101 1 Ca dyy
Vector 23 Occ=0.000000D+00 E= 6.160825D-02
MO Center= -5.7D-01, 2.9D-15, -4.5D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.065188 1 Ca dyz 38 0.597130 1 Ca dyz
44 0.581148 1 Ca dyz 8 -0.053322 1 Ca s
31 -0.039288 1 Ca px 7 0.032296 1 Ca s
Vector 24 Occ=0.000000D+00 E= 6.269302D-02
MO Center= -5.7D-01, 5.1D-15, -8.7D-17, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.531687 1 Ca dzz 49 0.528696 1 Ca dyy
39 -0.300957 1 Ca dzz 45 -0.299974 1 Ca dzz
37 0.297873 1 Ca dyy 43 0.284218 1 Ca dyy
8 -0.069498 1 Ca s 31 -0.051202 1 Ca px
7 0.044060 1 Ca s 50 0.035505 1 Ca dyz
Vector 25 Occ=0.000000D+00 E= 8.374636D-02
MO Center= -6.6D-01, -2.5D-15, 6.9D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.946634 1 Ca dxz 33 0.672538 1 Ca pz
36 0.545094 1 Ca dxz 42 0.533448 1 Ca dxz
30 -0.365242 1 Ca pz 47 -0.353481 1 Ca dxy
18 -0.348846 1 Ca pz 32 -0.250664 1 Ca py
35 -0.203488 1 Ca dxy 41 -0.199110 1 Ca dxy
Vector 26 Occ=0.000000D+00 E= 8.675143D-02
MO Center= -6.6D-01, -4.7D-14, -1.9D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.953116 1 Ca dxy 32 0.696717 1 Ca py
35 0.541854 1 Ca dxy 41 0.524441 1 Ca dxy
29 -0.374574 1 Ca py 17 -0.357652 1 Ca py
48 0.355692 1 Ca dxz 33 0.260449 1 Ca pz
36 0.202270 1 Ca dxz 42 0.195799 1 Ca dxz
Vector 27 Occ=0.000000D+00 E= 8.789573D-02
MO Center= -6.1D-02, 4.7D-14, 4.1D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.299803 1 Ca s 8 -1.380147 1 Ca s
28 1.104370 1 Ca px 31 -1.030934 1 Ca px
65 -0.691905 2 O s 46 -0.648021 1 Ca dxx
16 0.524439 1 Ca px 15 0.496087 1 Ca s
40 -0.482096 1 Ca dxx 5 -0.345453 1 Ca s
Vector 28 Occ=0.000000D+00 E= 1.204434D-01
MO Center= -1.8D+00, 9.9D-14, 1.4D-13, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.578786 1 Ca s 8 -3.236975 1 Ca s
28 -1.584981 1 Ca px 65 1.278183 2 O s
31 1.023576 1 Ca px 15 0.892681 1 Ca s
46 -0.795803 1 Ca dxx 5 -0.715596 1 Ca s
6 0.516497 1 Ca s 49 -0.488921 1 Ca dyy
Vector 29 Occ=0.000000D+00 E= 1.294507D-01
MO Center= -3.0D-01, -1.5D-13, -4.9D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.517153 1 Ca py 32 -1.414783 1 Ca py
17 0.640527 1 Ca py 30 0.523280 1 Ca pz
33 -0.487938 1 Ca pz 47 0.402647 1 Ca dxy
67 -0.247510 2 O py 18 0.220862 1 Ca pz
35 0.207886 1 Ca dxy 41 0.193589 1 Ca dxy
Vector 30 Occ=0.000000D+00 E= 1.307665D-01
MO Center= -3.3D-01, 4.5D-14, -1.2D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.515488 1 Ca pz 33 -1.412750 1 Ca pz
18 0.640151 1 Ca pz 29 -0.522858 1 Ca py
32 0.487479 1 Ca py 48 0.368637 1 Ca dxz
68 -0.238520 2 O pz 17 -0.220934 1 Ca py
36 0.203327 1 Ca dxz 42 0.196846 1 Ca dxz
Vector 31 Occ=0.000000D+00 E= 1.833536D-01
MO Center= 1.6D+00, -1.5D-14, 1.9D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.669741 1 Ca s 66 1.704310 2 O px
28 1.660437 1 Ca px 8 -1.606234 1 Ca s
31 -1.446256 1 Ca px 61 -1.241569 2 O s
16 0.491965 1 Ca px 46 0.349652 1 Ca dxx
62 -0.237101 2 O px 15 0.221009 1 Ca s
Vector 32 Occ=0.000000D+00 E= 2.063941D-01
MO Center= 1.5D+00, 1.6D-14, 5.4D-15, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.588404 2 O py 68 0.541608 2 O pz
63 -0.514443 2 O py 29 -0.467454 1 Ca py
47 -0.458151 1 Ca dxy 32 -0.393424 1 Ca py
64 -0.176381 2 O pz 30 -0.159250 1 Ca pz
17 0.155191 1 Ca py 48 -0.155506 1 Ca dxz
Vector 33 Occ=0.000000D+00 E= 2.119453D-01
MO Center= 1.5D+00, 1.3D-14, -3.9D-14, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.581234 2 O pz 67 -0.538731 2 O py
64 -0.479701 2 O pz 30 -0.474396 1 Ca pz
48 -0.472910 1 Ca dxz 33 -0.381453 1 Ca pz
29 0.161745 1 Ca py 47 0.161815 1 Ca dxy
63 0.162472 2 O py 18 0.150016 1 Ca pz
Vector 34 Occ=0.000000D+00 E= 2.351328D-01
MO Center= 1.7D-01, 9.9D-15, -5.9D-15, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.199246 1 Ca s 65 -2.753776 2 O s
28 2.438469 1 Ca px 49 -0.883992 1 Ca dyy
51 -0.885934 1 Ca dzz 8 -0.858982 1 Ca s
6 0.611696 1 Ca s 5 -0.596377 1 Ca s
62 0.587362 2 O px 43 -0.557110 1 Ca dyy
Vector 35 Occ=0.000000D+00 E= 3.010288D-01
MO Center= 2.7D-01, -7.7D-15, 6.8D-15, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 7.115736 2 O s 7 -4.196111 1 Ca s
28 -3.655995 1 Ca px 66 -3.457284 2 O px
61 -2.599987 2 O s 46 -0.746835 1 Ca dxx
31 0.669619 1 Ca px 57 0.323636 2 O s
62 0.321105 2 O px 80 0.280417 2 O dzz
Vector 36 Occ=0.000000D+00 E= 4.636842D-01
MO Center= -5.7D-01, 6.7D-16, -9.2D-16, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.531539 1 Ca dyz 44 -0.961281 1 Ca dyz
38 -0.704476 1 Ca dyz 7 -0.126548 1 Ca s
51 0.057117 1 Ca dzz 46 0.040187 1 Ca dxx
8 0.035086 1 Ca s 79 0.028850 2 O dyz
43 0.026288 1 Ca dyy
Vector 37 Occ=0.000000D+00 E= 4.653387D-01
MO Center= -5.7D-01, 2.2D-15, -1.5D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.818019 1 Ca dyy 51 -0.716289 1 Ca dzz
45 0.499206 1 Ca dzz 43 -0.459381 1 Ca dyy
39 0.355316 1 Ca dzz 37 -0.348203 1 Ca dyy
7 -0.157001 1 Ca s 46 0.049637 1 Ca dxx
8 0.043343 1 Ca s 50 0.032163 1 Ca dyz
Vector 38 Occ=0.000000D+00 E= 5.208679D-01
MO Center= -5.5D-01, 8.0D-16, 8.2D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.916479 1 Ca dxy 41 -0.882852 1 Ca dxy
48 0.689171 1 Ca dxz 35 -0.638209 1 Ca dxy
67 -0.541889 2 O py 29 0.334389 1 Ca py
42 -0.317461 1 Ca dxz 36 -0.229460 1 Ca dxz
68 -0.194997 2 O pz 63 -0.146090 2 O py
Vector 39 Occ=0.000000D+00 E= 5.243467D-01
MO Center= -5.4D-01, -1.5D-15, 6.2D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.917297 1 Ca dxz 42 -0.876615 1 Ca dxz
47 -0.689338 1 Ca dxy 36 -0.638198 1 Ca dxz
68 -0.541771 2 O pz 30 0.339710 1 Ca pz
41 0.315190 1 Ca dxy 35 0.229498 1 Ca dxy
67 0.194663 2 O py 64 -0.141832 2 O pz
Vector 40 Occ=0.000000D+00 E= 5.543613D-01
MO Center= -1.3D+00, -1.1D-14, 4.4D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.439822 2 O s 28 -3.517405 1 Ca px
46 -3.083626 1 Ca dxx 66 -1.724336 2 O px
6 1.059784 1 Ca s 61 1.000080 2 O s
8 -0.826554 1 Ca s 43 -0.798833 1 Ca dyy
31 0.794521 1 Ca px 45 -0.797279 1 Ca dzz
Vector 41 Occ=0.000000D+00 E= 6.906113D-01
MO Center= -3.7D-01, 4.2D-14, -5.0D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.559738 1 Ca s 49 -7.785095 1 Ca dyy
51 -7.792755 1 Ca dzz 46 -7.132724 1 Ca dxx
8 -6.337066 1 Ca s 6 5.291266 1 Ca s
5 -4.723158 1 Ca s 40 -3.913132 1 Ca dxx
43 -3.902651 1 Ca dyy 45 -3.899973 1 Ca dzz
Vector 42 Occ=0.000000D+00 E= 7.656151D-01
MO Center= -5.4D-01, 7.0D-15, -1.9D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.732199 1 Ca pz 24 -1.146947 1 Ca pz
30 -1.021942 1 Ca pz 26 -0.663141 1 Ca py
33 0.589769 1 Ca pz 23 0.439104 1 Ca py
29 0.391178 1 Ca py 18 -0.244385 1 Ca pz
32 -0.225695 1 Ca py 14 0.196835 1 Ca pz
Vector 43 Occ=0.000000D+00 E= 7.669970D-01
MO Center= -5.5D-01, -8.2D-15, -3.1D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.737092 1 Ca py 23 -1.150795 1 Ca py
29 -1.021074 1 Ca py 27 0.664883 1 Ca pz
32 0.585248 1 Ca py 24 -0.440458 1 Ca pz
30 -0.390875 1 Ca pz 17 -0.242597 1 Ca py
33 0.224096 1 Ca pz 13 0.197284 1 Ca py
Vector 44 Occ=0.000000D+00 E= 9.306481D-01
MO Center= 2.9D-03, -2.5D-15, 5.7D-16, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.237179 2 O s 61 -1.930572 2 O s
25 -1.903186 1 Ca px 7 -1.722535 1 Ca s
28 -1.628663 1 Ca px 66 -1.547765 2 O px
46 -1.480263 1 Ca dxx 6 1.457597 1 Ca s
22 1.169774 1 Ca px 57 0.738908 2 O s
Vector 45 Occ=0.000000D+00 E= 9.711378D-01
MO Center= 2.9D-01, 2.3D-15, 2.2D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.288511 2 O s 6 -4.446375 1 Ca s
57 -1.855220 2 O s 65 -1.449219 2 O s
5 1.430834 1 Ca s 43 1.419707 1 Ca dyy
45 1.421972 1 Ca dzz 40 1.279625 1 Ca dxx
8 1.078668 1 Ca s 25 -0.992313 1 Ca px
Vector 46 Occ=0.000000D+00 E= 9.975564D-01
MO Center= 4.8D-01, 2.7D-15, 1.3D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.519564 1 Ca s 61 3.582183 2 O s
65 -2.847700 2 O s 5 -1.675936 1 Ca s
40 -1.635727 1 Ca dxx 43 -1.640935 1 Ca dyy
45 -1.641386 1 Ca dzz 57 -1.286299 2 O s
28 0.920119 1 Ca px 46 0.827725 1 Ca dxx
Vector 47 Occ=0.000000D+00 E= 1.055553D+00
MO Center= 1.4D+00, 5.7D-15, -1.5D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.591293 2 O pz 68 -0.828497 2 O pz
60 -0.791756 2 O pz 63 -0.593608 2 O py
67 0.309097 2 O py 59 0.295481 2 O py
27 -0.266273 1 Ca pz 56 -0.245497 2 O pz
30 0.176086 1 Ca pz 24 0.165313 1 Ca pz
Vector 48 Occ=0.000000D+00 E= 1.090099D+00
MO Center= 1.4D+00, 1.7D-14, 5.7D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.581538 2 O py 67 -0.811497 2 O py
59 -0.806301 2 O py 64 0.590051 2 O pz
68 -0.302718 2 O pz 60 -0.300697 2 O pz
55 -0.247321 2 O py 26 -0.241915 1 Ca py
29 0.163484 1 Ca py 23 0.148620 1 Ca py
Vector 49 Occ=0.000000D+00 E= 1.253581D+00
MO Center= 1.2D+00, -9.2D-15, 4.4D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.800218 1 Ca s 6 3.893716 1 Ca s
61 3.293989 2 O s 65 -2.591777 2 O s
5 -2.213621 1 Ca s 46 -2.119925 1 Ca dxx
40 -2.063970 1 Ca dxx 62 -1.983997 2 O px
49 -1.944533 1 Ca dyy 51 -1.953760 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.509075D+00
MO Center= 1.4D+00, 2.8D-16, 2.7D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.067199 2 O dyz 80 -0.727398 2 O dzz
78 0.640392 2 O dyy 6 0.255880 1 Ca s
61 0.179880 2 O s 7 0.164696 1 Ca s
5 -0.114687 1 Ca s 50 -0.108189 1 Ca dyz
45 -0.106095 1 Ca dzz 49 -0.104902 1 Ca dyy
Vector 51 Occ=0.000000D+00 E= 1.511034D+00
MO Center= 1.4D+00, -5.3D-16, 9.1D-16, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.369432 2 O dyz 78 -0.536760 2 O dyy
80 0.532012 2 O dzz 50 -0.138529 1 Ca dyz
51 -0.055935 1 Ca dzz 49 0.052374 1 Ca dyy
38 0.029004 1 Ca dyz
Vector 52 Occ=0.000000D+00 E= 1.557788D+00
MO Center= 1.3D+00, 9.5D-17, 1.5D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.641011 2 O dxz 48 0.611139 1 Ca dxz
76 -0.609786 2 O dxy 36 0.343410 1 Ca dxz
42 -0.334472 1 Ca dxz 68 -0.282962 2 O pz
27 0.263612 1 Ca pz 47 -0.227075 1 Ca dxy
24 -0.151553 1 Ca pz 35 -0.127626 1 Ca dxy
Vector 53 Occ=0.000000D+00 E= 1.582192D+00
MO Center= 1.3D+00, 6.9D-16, 9.0D-18, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.639987 2 O dxy 77 0.609390 2 O dxz
47 0.605396 1 Ca dxy 35 0.363196 1 Ca dxy
41 -0.352871 1 Ca dxy 67 -0.280150 2 O py
26 0.256423 1 Ca py 48 0.224972 1 Ca dxz
23 -0.146786 1 Ca py 36 0.134940 1 Ca dxz
Vector 54 Occ=0.000000D+00 E= 1.804808D+00
MO Center= 4.9D-01, -2.2D-15, 2.9D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.725857 1 Ca s 65 2.185280 2 O s
7 -1.247046 1 Ca s 25 -1.176069 1 Ca px
28 -1.137260 1 Ca px 43 -1.127917 1 Ca dyy
45 -1.128202 1 Ca dzz 5 -1.065036 1 Ca s
46 -0.923141 1 Ca dxx 34 -0.868180 1 Ca dxx
Vector 55 Occ=0.000000D+00 E= 2.108629D+00
MO Center= -5.7D-01, 7.7D-16, -6.0D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.286790 1 Ca dyz 38 2.087612 1 Ca dyz
50 0.720806 1 Ca dyz 79 -0.038367 2 O dyz
Vector 56 Occ=0.000000D+00 E= 2.109110D+00
MO Center= -5.7D-01, 1.8D-15, 8.0D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.148313 1 Ca dyy 45 -1.138789 1 Ca dzz
37 -1.042308 1 Ca dyy 39 1.045096 1 Ca dzz
51 0.365241 1 Ca dzz 49 -0.356354 1 Ca dyy
Vector 57 Occ=0.000000D+00 E= 2.178131D+00
MO Center= -4.8D-01, 3.7D-16, -1.5D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.181659 1 Ca dxz 36 -1.925919 1 Ca dxz
41 -0.815804 1 Ca dxy 48 -0.771745 1 Ca dxz
35 0.720180 1 Ca dxy 77 0.326563 2 O dxz
47 0.288549 1 Ca dxy 68 0.230575 2 O pz
64 -0.121741 2 O pz 76 -0.122169 2 O dxy
Vector 58 Occ=0.000000D+00 E= 2.181036D+00
MO Center= -4.7D-01, -2.0D-15, -1.9D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.178288 1 Ca dxy 35 -1.922241 1 Ca dxy
42 0.814573 1 Ca dxz 47 -0.763903 1 Ca dxy
36 -0.718818 1 Ca dxz 76 0.343095 2 O dxy
48 -0.285697 1 Ca dxz 67 0.229919 2 O py
77 0.128246 2 O dxz 63 -0.126153 2 O py
Vector 59 Occ=0.000000D+00 E= 2.576779D+00
MO Center= -3.5D-02, 3.5D-16, 1.4D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.697404 1 Ca s 61 2.420150 2 O s
40 -2.165087 1 Ca dxx 65 -1.673467 2 O s
62 -1.061278 2 O px 34 1.024141 1 Ca dxx
25 -0.988249 1 Ca px 28 0.899746 1 Ca px
78 -0.816619 2 O dyy 6 0.810624 1 Ca s
Vector 60 Occ=0.000000D+00 E= 2.940686D+00
MO Center= 1.4D+00, 9.2D-16, -7.6D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 7.018253 2 O s 65 -2.316115 2 O s
78 -2.317777 2 O dyy 80 -2.316594 2 O dzz
75 -2.258879 2 O dxx 7 0.918629 1 Ca s
57 -0.780069 2 O s 66 0.463519 2 O px
53 -0.383149 2 O s 28 0.350994 1 Ca px
Vector 61 Occ=0.000000D+00 E= 4.095359D+00
MO Center= -6.8D-01, 1.8D-13, -7.3D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 25.012167 1 Ca s 5 -13.547792 1 Ca s
40 -6.234609 1 Ca dxx 43 -5.901853 1 Ca dyy
45 -5.902491 1 Ca dzz 7 2.961088 1 Ca s
37 -1.683521 1 Ca dyy 39 -1.683086 1 Ca dzz
4 1.580846 1 Ca s 34 -1.516567 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 4.188357D+00
MO Center= -5.7D-01, -2.7D-13, 7.2D-13, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.331596 1 Ca pz 21 -2.006331 1 Ca pz
27 -1.171080 1 Ca pz 23 -0.882333 1 Ca py
20 0.759249 1 Ca py 14 0.593707 1 Ca pz
26 0.443161 1 Ca py 30 0.374843 1 Ca pz
13 -0.224675 1 Ca py 33 -0.201981 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 4.189027D+00
MO Center= -5.7D-01, 8.4D-14, 3.2D-14, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.331383 1 Ca py 20 -2.006381 1 Ca py
26 -1.170675 1 Ca py 24 0.882261 1 Ca pz
21 -0.759267 1 Ca pz 13 0.593738 1 Ca py
27 -0.443022 1 Ca pz 29 0.374974 1 Ca py
14 0.224686 1 Ca pz 32 -0.201925 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.333289D+00
MO Center= -4.4D-01, -1.1D-14, 1.5D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.227176 1 Ca s 5 -2.912078 1 Ca s
22 2.704911 1 Ca px 19 -2.164175 1 Ca px
25 -1.722174 1 Ca px 40 -1.453716 1 Ca dxx
43 -1.279132 1 Ca dyy 45 -1.279123 1 Ca dzz
65 0.839754 2 O s 12 0.623868 1 Ca px
Vector 65 Occ=0.000000D+00 E= 5.018301D+00
MO Center= 1.4D+00, -2.9D-16, 9.0D-16, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.436841 2 O pz 56 -1.196627 2 O pz
64 -0.838291 2 O pz 59 -0.530987 2 O py
55 0.442233 2 O py 68 0.341386 2 O pz
63 0.309778 2 O py 67 -0.126161 2 O py
42 0.081408 1 Ca dxz 33 -0.057660 1 Ca pz
Vector 66 Occ=0.000000D+00 E= 5.079392D+00
MO Center= 1.4D+00, -1.5D-15, -6.8D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.433275 2 O py 55 -1.197907 2 O py
63 -0.832559 2 O py 60 0.529698 2 O pz
56 -0.442696 2 O pz 67 0.339141 2 O py
64 -0.307705 2 O pz 68 0.125336 2 O pz
41 0.079824 1 Ca dxy 32 -0.057430 1 Ca py
Vector 67 Occ=0.000000D+00 E= 5.182246D+00
MO Center= 1.4D+00, 6.4D-16, 6.2D-16, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.840254 1 Ca s 58 1.617177 2 O px
54 -1.282785 2 O px 62 -1.162062 2 O px
61 1.017211 2 O s 66 0.616238 2 O px
46 -0.542860 1 Ca dxx 65 -0.526444 2 O s
49 -0.393420 1 Ca dyy 51 -0.393656 1 Ca dzz
Vector 68 Occ=0.000000D+00 E= 6.657473D+00
MO Center= 1.4D+00, -5.7D-17, 2.6D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.251988 2 O dyz 74 -0.805974 2 O dzz
72 0.674327 2 O dyy 79 -0.576014 2 O dyz
80 0.378654 2 O dzz 78 -0.302384 2 O dyy
6 -0.189632 1 Ca s 69 0.113078 2 O dxx
5 0.097335 1 Ca s 40 0.088073 1 Ca dxx
Vector 69 Occ=0.000000D+00 E= 6.662353D+00
MO Center= 1.4D+00, 2.1D-16, 6.4D-18, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.488267 2 O dyz 79 -0.684683 2 O dyz
72 -0.629825 2 O dyy 74 0.629064 2 O dzz
78 0.289807 2 O dyy 80 -0.289333 2 O dzz
50 0.043645 1 Ca dyz
Vector 70 Occ=0.000000D+00 E= 6.706847D+00
MO Center= 1.4D+00, 3.4D-17, -1.9D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.837091 2 O dxz 77 -0.893512 2 O dxz
70 -0.678669 2 O dxy 76 0.330077 2 O dxy
48 -0.134692 1 Ca dxz 27 -0.094906 1 Ca pz
24 0.093518 1 Ca pz 42 -0.083001 1 Ca dxz
68 0.067140 2 O pz 36 0.053383 1 Ca dxz
Vector 71 Occ=0.000000D+00 E= 6.763672D+00
MO Center= 1.4D+00, -4.5D-17, -3.6D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.837113 2 O dxy 76 -0.889958 2 O dxy
71 0.678677 2 O dxz 77 -0.328783 2 O dxz
47 -0.133306 1 Ca dxy 26 -0.093673 1 Ca py
23 0.091757 1 Ca py 41 -0.082571 1 Ca dxy
67 0.066479 2 O py 35 0.052952 1 Ca dxy
Vector 72 Occ=0.000000D+00 E= 6.981065D+00
MO Center= 1.4D+00, 8.7D-17, 2.1D-16, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.662987 1 Ca s 69 -1.140799 2 O dxx
5 -0.864412 1 Ca s 40 -0.785036 1 Ca dxx
61 0.684254 2 O s 72 0.658151 2 O dyy
75 0.581208 2 O dxx 78 -0.528176 2 O dyy
74 0.504998 2 O dzz 25 -0.499990 1 Ca px
Vector 73 Occ=0.000000D+00 E= 1.687478D+01
MO Center= -4.2D-01, -2.5D-14, 2.5D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.578052 1 Ca s 5 -9.713824 1 Ca s
40 -7.678446 1 Ca dxx 43 -7.552277 1 Ca dyy
45 -7.552307 1 Ca dzz 37 -6.828148 1 Ca dyy
39 -6.828115 1 Ca dzz 34 -6.773450 1 Ca dxx
3 -4.384475 1 Ca s 4 4.097817 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.729080D+01
MO Center= 1.3D+00, 7.7D-16, 2.3D-15, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.500400 1 Ca s 57 7.734095 2 O s
61 4.763194 2 O s 69 -3.187970 2 O dxx
72 -3.176800 2 O dyy 74 -3.174620 2 O dzz
5 -2.927690 1 Ca s 78 -2.399223 2 O dyy
80 -2.400470 2 O dzz 75 -2.353462 2 O dxx
Vector 75 Occ=0.000000D+00 E= 3.241252D+01
MO Center= -5.7D-01, -7.8D-14, 7.8D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.591879 1 Ca s 34 -27.668646 1 Ca dxx
37 -27.738589 1 Ca dyy 39 -27.738563 1 Ca dzz
40 -19.253621 1 Ca dxx 43 -19.080688 1 Ca dyy
45 -19.080726 1 Ca dzz 4 -5.384419 1 Ca s
3 -3.870750 1 Ca s 7 3.391083 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.519517D+01
MO Center= 1.4D+00, -3.9D-16, -1.8D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.271616 2 O s 61 4.458796 2 O s
53 -4.183448 2 O s 52 2.682706 2 O s
6 2.250849 1 Ca s 69 -2.179848 2 O dxx
72 -2.174523 2 O dyy 74 -2.174507 2 O dzz
78 -2.055410 2 O dyy 80 -2.055510 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.089830D+02
MO Center= -5.7D-01, -1.3D-15, 3.6D-15, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.049684 1 Ca pz 14 -0.722661 1 Ca pz
21 0.583520 1 Ca pz 24 -0.420776 1 Ca pz
10 -0.387749 1 Ca py 13 0.266948 1 Ca py
20 -0.215550 1 Ca py 27 0.183750 1 Ca pz
23 0.155433 1 Ca py 26 -0.067876 1 Ca py
Vector 78 Occ=0.000000D+00 E= 1.089832D+02
MO Center= -5.7D-01, -3.0D-16, -1.0D-16, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.049684 1 Ca py 13 -0.722663 1 Ca py
20 0.583523 1 Ca py 23 -0.420775 1 Ca py
11 0.387749 1 Ca pz 14 -0.266949 1 Ca pz
21 0.215551 1 Ca pz 26 0.183747 1 Ca py
24 -0.155433 1 Ca pz 27 0.067875 1 Ca pz
Vector 79 Occ=0.000000D+00 E= 1.091042D+02
MO Center= -5.7D-01, -1.5D-20, 8.1D-19, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119440 1 Ca px 12 -0.773853 1 Ca px
19 0.639935 1 Ca px 6 -0.515068 1 Ca s
22 -0.494433 1 Ca px 25 0.267816 1 Ca px
65 -0.160124 2 O s 40 0.123568 1 Ca dxx
37 0.117307 1 Ca dyy 39 0.117308 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.399651D+02
MO Center= -5.7D-01, -3.9D-15, 4.0D-15, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.746100 1 Ca s 34 -7.231187 1 Ca dxx
37 -7.244162 1 Ca dyy 39 -7.244162 1 Ca dzz
40 -4.567848 1 Ca dxx 43 -4.535195 1 Ca dyy
45 -4.535195 1 Ca dzz 4 -2.737770 1 Ca s
5 2.485797 1 Ca s 2 -2.028899 1 Ca s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.467380D+02
MO Center= -5.7D-01, -1.1D-18, -4.3D-18, r^2= 2.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.684973 1 Ca s 1 0.384339 1 Ca s
3 0.033416 1 Ca s 6 0.026701 1 Ca s
Vector 2 Occ=1.000000D+00 E=-1.961582D+01
MO Center= 1.4D+00, -1.6D-17, -7.2D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.554069 2 O s 53 0.464126 2 O s
Vector 3 Occ=1.000000D+00 E=-1.584939D+01
MO Center= -5.7D-01, 2.0D-16, 6.1D-16, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.569974 1 Ca s 3 0.526373 1 Ca s
2 -0.341098 1 Ca s 1 -0.121090 1 Ca s
6 -0.099592 1 Ca s 5 0.090313 1 Ca s
Vector 4 Occ=1.000000D+00 E=-1.296335D+01
MO Center= -5.7D-01, 3.5D-16, -8.3D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.860234 1 Ca pz 13 -0.318928 1 Ca py
11 0.090305 1 Ca pz 21 0.072479 1 Ca pz
10 -0.033480 1 Ca py 20 -0.026871 1 Ca py
Vector 5 Occ=1.000000D+00 E=-1.296314D+01
MO Center= -5.7D-01, -1.6D-16, -7.6D-18, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.860248 1 Ca py 14 0.318933 1 Ca pz
10 0.090309 1 Ca py 20 0.072444 1 Ca py
11 0.033482 1 Ca pz 21 0.026858 1 Ca pz
Vector 6 Occ=1.000000D+00 E=-1.296264D+01
MO Center= -5.7D-01, -1.2D-16, 1.8D-16, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917519 1 Ca px 9 0.096331 1 Ca px
19 0.077241 1 Ca px
Vector 7 Occ=1.000000D+00 E=-1.953334D+00
MO Center= -5.7D-01, 4.5D-16, -6.4D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.597892 1 Ca s 5 0.594745 1 Ca s
4 -0.468640 1 Ca s 3 -0.267192 1 Ca s
2 0.127490 1 Ca s 1 0.042483 1 Ca s
Vector 8 Occ=1.000000D+00 E=-1.199233D+00
MO Center= -4.6D-01, 2.1D-16, 3.7D-16, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.571630 1 Ca px 12 -0.320159 1 Ca px
19 0.270615 1 Ca px 25 0.268105 1 Ca px
57 0.119090 2 O s 61 0.079057 2 O s
53 -0.041073 2 O s 58 -0.032777 2 O px
9 -0.030766 1 Ca px 52 -0.026653 2 O s
Vector 9 Occ=1.000000D+00 E=-1.188142D+00
MO Center= -5.7D-01, -6.0D-17, 7.5D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.562921 1 Ca pz 14 -0.312761 1 Ca pz
21 0.263770 1 Ca pz 27 0.260587 1 Ca pz
23 -0.212846 1 Ca py 13 0.118259 1 Ca py
20 -0.099737 1 Ca py 26 -0.098531 1 Ca py
11 -0.030051 1 Ca pz
Vector 10 Occ=1.000000D+00 E=-1.187601D+00
MO Center= -5.7D-01, -2.4D-18, 2.8D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.563005 1 Ca py 13 -0.312838 1 Ca py
20 0.263978 1 Ca py 26 0.260105 1 Ca py
24 0.212883 1 Ca pz 14 -0.118288 1 Ca pz
21 0.099812 1 Ca pz 27 0.098350 1 Ca pz
10 -0.030059 1 Ca py
Vector 11 Occ=1.000000D+00 E=-9.371937D-01
MO Center= 1.3D+00, -2.1D-16, 7.5D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.548702 2 O s 61 0.473907 2 O s
53 -0.188573 2 O s 22 -0.180743 1 Ca px
52 -0.122122 2 O s 12 0.097502 1 Ca px
19 -0.086615 1 Ca px 25 -0.077471 1 Ca px
6 -0.069165 1 Ca s 7 0.058148 1 Ca s
Vector 12 Occ=1.000000D+00 E=-3.783151D-01
MO Center= 1.4D+00, 2.2D-15, 8.9D-16, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.454753 2 O px 58 0.408052 2 O px
54 0.283594 2 O px 7 -0.166159 1 Ca s
65 0.152273 2 O s 22 0.116578 1 Ca px
6 0.115746 1 Ca s 5 0.087967 1 Ca s
40 -0.084648 1 Ca dxx 34 -0.077763 1 Ca dxx
Vector 13 Occ=1.000000D+00 E=-3.660706D-01
MO Center= 1.3D+00, -3.1D-15, -1.3D-15, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.407140 2 O py 59 0.377227 2 O py
55 0.263450 2 O py 64 0.149971 2 O pz
60 0.139069 2 O pz 56 0.097102 2 O pz
67 0.093972 2 O py 47 0.092732 1 Ca dxy
41 0.088675 1 Ca dxy 35 0.072683 1 Ca dxy
Vector 14 Occ=0.000000D+00 E=-9.473145D-02
MO Center= 1.2D+00, -6.3D-15, 1.7D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.320997 2 O pz 60 0.292444 2 O pz
68 0.266664 2 O pz 48 0.215467 1 Ca dxz
56 0.200318 2 O pz 42 0.158968 1 Ca dxz
36 0.147466 1 Ca dxz 63 -0.118198 2 O py
59 -0.107616 2 O py 67 -0.098636 2 O py
Vector 15 Occ=0.000000D+00 E=-3.128607D-02
MO Center= -7.4D-01, 3.1D-14, -8.1D-14, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.595682 1 Ca s 6 -0.304868 1 Ca s
15 0.278618 1 Ca s 7 0.143465 1 Ca s
5 -0.118215 1 Ca s 61 -0.107892 2 O s
51 0.105077 1 Ca dzz 28 -0.101670 1 Ca px
4 0.098324 1 Ca s 49 0.077023 1 Ca dyy
Vector 16 Occ=0.000000D+00 E= 4.589256D-03
MO Center= 1.3D+00, 6.2D-13, 7.9D-13, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.858611 1 Ca px 15 0.449005 1 Ca s
8 -0.303838 1 Ca s 28 0.114821 1 Ca px
31 0.080178 1 Ca px 61 -0.064851 2 O s
6 0.060912 1 Ca s 62 -0.042891 2 O px
22 -0.042491 1 Ca px 65 -0.037007 2 O s
Vector 17 Occ=0.000000D+00 E= 6.538395D-03
MO Center= -6.1D-01, -2.0D-13, -7.2D-14, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.818923 1 Ca py 18 0.297706 1 Ca pz
29 0.126364 1 Ca py 32 0.089971 1 Ca py
47 -0.086916 1 Ca dxy 30 0.045949 1 Ca pz
35 -0.045201 1 Ca dxy 23 -0.043548 1 Ca py
41 -0.043705 1 Ca dxy 33 0.032910 1 Ca pz
Vector 18 Occ=0.000000D+00 E= 9.336850D-03
MO Center= -6.1D-01, 2.8D-14, -7.8D-14, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.966539 1 Ca pz 17 -0.351642 1 Ca py
30 0.132591 1 Ca pz 48 -0.108180 1 Ca dxz
33 -0.096423 1 Ca pz 42 -0.061798 1 Ca dxz
36 -0.061317 1 Ca dxz 29 -0.048236 1 Ca py
64 -0.046609 2 O pz 47 0.039486 1 Ca dxy
Vector 19 Occ=0.000000D+00 E= 1.581170D-02
MO Center= -3.0D+00, -3.6D-13, -5.6D-13, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -1.449277 1 Ca s 8 1.404763 1 Ca s
7 -0.512840 1 Ca s 16 0.467111 1 Ca px
6 -0.322096 1 Ca s 31 -0.203514 1 Ca px
51 0.192938 1 Ca dzz 49 0.165345 1 Ca dyy
65 -0.153608 2 O s 45 0.135258 1 Ca dzz
Vector 20 Occ=0.000000D+00 E= 3.214834D-02
MO Center= -7.2D-01, 2.4D-13, 8.1D-14, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.356316 1 Ca py 17 -1.220158 1 Ca py
33 0.491955 1 Ca pz 18 -0.442625 1 Ca pz
47 -0.181906 1 Ca dxy 35 -0.100401 1 Ca dxy
41 -0.098356 1 Ca dxy 29 0.095360 1 Ca py
23 -0.086558 1 Ca py 48 -0.065607 1 Ca dxz
Vector 21 Occ=0.000000D+00 E= 3.355534D-02
MO Center= -2.9D-01, -3.2D-13, -4.9D-14, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.657059 1 Ca px 16 -1.288751 1 Ca px
7 -0.538189 1 Ca s 8 0.480598 1 Ca s
66 -0.283082 2 O px 15 -0.218490 1 Ca s
46 -0.160010 1 Ca dxx 28 -0.149433 1 Ca px
51 0.118905 1 Ca dzz 65 0.117593 2 O s
Vector 22 Occ=0.000000D+00 E= 3.570808D-02
MO Center= -7.7D-01, 2.3D-14, -7.0D-14, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.302834 1 Ca pz 18 -1.094663 1 Ca pz
32 -0.471968 1 Ca py 17 0.396527 1 Ca py
48 -0.250907 1 Ca dxz 36 -0.144204 1 Ca dxz
42 -0.144620 1 Ca dxz 30 0.132988 1 Ca pz
24 -0.090912 1 Ca pz 47 0.091216 1 Ca dxy
Vector 23 Occ=0.000000D+00 E= 6.010489D-02
MO Center= -5.5D-01, 6.3D-15, 3.0D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.030933 1 Ca dyz 38 0.570987 1 Ca dyz
44 0.552637 1 Ca dyz 8 0.182682 1 Ca s
31 0.166907 1 Ca px 49 0.152804 1 Ca dyy
51 -0.133895 1 Ca dzz 7 -0.125826 1 Ca s
43 0.094409 1 Ca dyy 16 -0.093131 1 Ca px
Vector 24 Occ=0.000000D+00 E= 6.125800D-02
MO Center= -5.6D-01, -2.1D-15, 2.3D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.519682 1 Ca dyy 51 -0.507305 1 Ca dzz
50 -0.291077 1 Ca dyz 37 0.288936 1 Ca dyy
43 0.289882 1 Ca dyy 39 -0.284343 1 Ca dzz
45 -0.266450 1 Ca dzz 38 -0.162610 1 Ca dyz
44 -0.157898 1 Ca dyz 8 0.121792 1 Ca s
Vector 25 Occ=0.000000D+00 E= 8.724924D-02
MO Center= -2.2D-02, -6.9D-14, -9.1D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.404537 1 Ca s 8 -1.452356 1 Ca s
28 1.170089 1 Ca px 31 -1.065874 1 Ca px
65 -0.750467 2 O s 46 -0.609897 1 Ca dxx
16 0.540044 1 Ca px 15 0.516487 1 Ca s
40 -0.484368 1 Ca dxx 5 -0.356360 1 Ca s
Vector 26 Occ=0.000000D+00 E= 8.836712D-02
MO Center= -6.8D-01, 5.2D-14, 2.1D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.944296 1 Ca dxy 32 0.773293 1 Ca py
35 0.536586 1 Ca dxy 41 0.518161 1 Ca dxy
29 -0.420524 1 Ca py 17 -0.394912 1 Ca py
48 0.346997 1 Ca dxz 33 0.284277 1 Ca pz
36 0.197234 1 Ca dxz 42 0.190473 1 Ca dxz
Vector 27 Occ=0.000000D+00 E= 9.962535D-02
MO Center= -6.7D-01, 2.0D-14, -5.0D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.064551 1 Ca pz 48 0.874573 1 Ca dxz
30 -0.587888 1 Ca pz 18 -0.519790 1 Ca pz
36 0.479842 1 Ca dxz 42 0.456963 1 Ca dxz
32 -0.391466 1 Ca py 47 -0.321465 1 Ca dxy
29 0.216200 1 Ca py 64 -0.194116 2 O pz
Vector 28 Occ=0.000000D+00 E= 1.214301D-01
MO Center= -1.8D+00, -6.7D-14, -8.3D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.701101 1 Ca s 8 -3.199468 1 Ca s
28 -1.563323 1 Ca px 65 1.114752 2 O s
31 1.041324 1 Ca px 15 0.876112 1 Ca s
46 -0.816651 1 Ca dxx 5 -0.722590 1 Ca s
6 0.526510 1 Ca s 51 -0.519417 1 Ca dzz
Vector 29 Occ=0.000000D+00 E= 1.311643D-01
MO Center= -2.7D-01, 1.2D-14, 5.5D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.509192 1 Ca py 32 -1.356630 1 Ca py
17 0.614189 1 Ca py 30 0.528882 1 Ca pz
33 -0.477864 1 Ca pz 47 0.436552 1 Ca dxy
67 -0.276183 2 O py 35 0.229823 1 Ca dxy
18 0.216411 1 Ca pz 41 0.215349 1 Ca dxy
Vector 30 Occ=0.000000D+00 E= 1.331270D-01
MO Center= -3.6D-02, -2.0D-14, 5.0D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.471850 1 Ca pz 33 -1.194009 1 Ca pz
48 0.621990 1 Ca dxz 18 0.535631 1 Ca pz
29 -0.514724 1 Ca py 68 -0.431509 2 O pz
32 0.414869 1 Ca py 36 0.292051 1 Ca dxz
42 0.259327 1 Ca dxz 47 -0.221342 1 Ca dxy
Vector 31 Occ=0.000000D+00 E= 1.821565D-01
MO Center= 1.4D+00, 1.5D-14, -4.2D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.702979 1 Ca s 8 -1.784535 1 Ca s
28 1.489409 1 Ca px 61 -1.478950 2 O s
31 -1.407978 1 Ca px 66 1.407476 2 O px
16 0.491590 1 Ca px 46 0.324727 1 Ca dxx
65 0.321384 2 O s 15 0.281209 1 Ca s
Vector 32 Occ=0.000000D+00 E= 2.100327D-01
MO Center= 1.4D+00, -1.7D-14, 3.7D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.471173 2 O pz 67 -0.651147 2 O py
64 -0.635680 2 O pz 33 -0.401052 1 Ca pz
30 -0.355101 1 Ca pz 48 -0.290655 1 Ca dxz
63 0.271123 2 O py 32 0.174673 1 Ca py
29 0.161485 1 Ca py 60 -0.162265 2 O pz
Vector 33 Occ=0.000000D+00 E= 2.119775D-01
MO Center= 1.5D+00, 5.6D-15, 2.4D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.529165 2 O py 68 0.668786 2 O pz
63 -0.513760 2 O py 29 -0.432755 1 Ca py
47 -0.412232 1 Ca dxy 32 -0.371504 1 Ca py
64 -0.234381 2 O pz 30 -0.185374 1 Ca pz
48 -0.172974 1 Ca dxz 33 -0.164998 1 Ca pz
Vector 34 Occ=0.000000D+00 E= 2.370853D-01
MO Center= 3.8D-01, 6.4D-15, 2.4D-15, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.493716 1 Ca s 65 -2.473013 2 O s
28 2.145194 1 Ca px 49 -0.804410 1 Ca dyy
51 -0.795750 1 Ca dzz 8 -0.638374 1 Ca s
62 0.637773 2 O px 6 0.599989 1 Ca s
5 -0.543337 1 Ca s 45 -0.527888 1 Ca dzz
Vector 35 Occ=0.000000D+00 E= 2.881371D-01
MO Center= 2.1D-01, -8.9D-17, -3.3D-16, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 7.305521 2 O s 7 -4.683028 1 Ca s
28 -3.912312 1 Ca px 66 -3.610095 2 O px
61 -2.552965 2 O s 31 0.784044 1 Ca px
46 -0.757600 1 Ca dxx 57 0.358810 2 O s
62 0.313964 2 O px 78 0.271410 2 O dyy
Vector 36 Occ=0.000000D+00 E= 4.612919D-01
MO Center= -5.7D-01, 8.9D-16, 1.6D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.502110 1 Ca dyz 44 -0.949243 1 Ca dyz
38 -0.694350 1 Ca dyz 7 0.298822 1 Ca s
51 -0.243776 1 Ca dzz 43 -0.129916 1 Ca dyy
46 -0.100792 1 Ca dxx 65 0.090571 2 O s
8 -0.090107 1 Ca s 37 -0.071907 1 Ca dyy
Vector 37 Occ=0.000000D+00 E= 4.629418D-01
MO Center= -5.7D-01, -7.2D-16, 6.4D-17, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.838821 1 Ca dzz 49 -0.666154 1 Ca dyy
43 0.508375 1 Ca dyy 45 -0.438279 1 Ca dzz
37 0.353339 1 Ca dyy 39 -0.340117 1 Ca dzz
50 0.277998 1 Ca dyz 7 -0.244841 1 Ca s
44 -0.174775 1 Ca dyz 38 -0.127821 1 Ca dyz
Vector 38 Occ=0.000000D+00 E= 5.132896D-01
MO Center= -5.6D-01, -7.8D-16, 2.7D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.903898 1 Ca dxz 42 -0.889917 1 Ca dxz
47 -0.708525 1 Ca dxy 36 -0.636067 1 Ca dxz
68 -0.550503 2 O pz 41 0.331196 1 Ca dxy
30 0.318973 1 Ca pz 35 0.236742 1 Ca dxy
67 0.204707 2 O py 64 -0.141128 2 O pz
Vector 39 Occ=0.000000D+00 E= 5.218981D-01
MO Center= -5.4D-01, -1.1D-15, -2.5D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.911436 1 Ca dxy 41 -0.876928 1 Ca dxy
48 0.711421 1 Ca dxz 35 -0.634643 1 Ca dxy
67 -0.545811 2 O py 29 0.334216 1 Ca py
42 -0.326369 1 Ca dxz 36 -0.236178 1 Ca dxz
68 -0.203289 2 O pz 63 -0.143632 2 O py
Vector 40 Occ=0.000000D+00 E= 5.565576D-01
MO Center= -1.3D+00, -4.7D-15, -1.2D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.394563 2 O s 28 -3.480466 1 Ca px
46 -3.260247 1 Ca dxx 66 -1.720256 2 O px
6 1.198362 1 Ca s 8 -0.997165 1 Ca s
61 0.993962 2 O s 43 -0.897584 1 Ca dyy
45 -0.900756 1 Ca dzz 5 -0.830693 1 Ca s
Vector 41 Occ=0.000000D+00 E= 6.899844D-01
MO Center= -3.5D-01, 2.6D-14, 9.1D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 27.569610 1 Ca s 49 -7.805776 1 Ca dyy
51 -7.787656 1 Ca dzz 46 -7.050350 1 Ca dxx
8 -6.296145 1 Ca s 6 5.175257 1 Ca s
5 -4.679598 1 Ca s 40 -3.885646 1 Ca dxx
43 -3.854011 1 Ca dyy 45 -3.860820 1 Ca dzz
Vector 42 Occ=0.000000D+00 E= 7.679107D-01
MO Center= -5.5D-01, -2.8D-14, -8.9D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.793845 1 Ca py 23 -1.187799 1 Ca py
29 -1.056270 1 Ca py 32 0.602100 1 Ca py
27 0.500383 1 Ca pz 24 -0.331299 1 Ca pz
30 -0.294599 1 Ca pz 17 -0.249802 1 Ca py
13 0.203611 1 Ca py 33 0.168447 1 Ca pz
Vector 43 Occ=0.000000D+00 E= 7.681433D-01
MO Center= -5.6D-01, -7.3D-16, -2.6D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.795978 1 Ca pz 24 -1.189451 1 Ca pz
30 -1.058081 1 Ca pz 33 0.597522 1 Ca pz
26 -0.501370 1 Ca py 23 0.332081 1 Ca py
29 0.295417 1 Ca py 18 -0.247769 1 Ca pz
14 0.204067 1 Ca pz 32 -0.166310 1 Ca py
Vector 44 Occ=0.000000D+00 E= 9.324144D-01
MO Center= 3.9D-03, 1.7D-16, -6.0D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.263713 2 O s 61 -2.090649 2 O s
25 -1.898906 1 Ca px 28 -1.624766 1 Ca px
46 -1.559442 1 Ca dxx 66 -1.517440 2 O px
7 -1.463689 1 Ca s 6 1.430301 1 Ca s
22 1.167256 1 Ca px 57 0.820750 2 O s
Vector 45 Occ=0.000000D+00 E= 9.671218D-01
MO Center= 2.2D-01, -9.6D-18, -2.7D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 5.265767 2 O s 6 -4.461765 1 Ca s
57 -1.854660 2 O s 5 1.422147 1 Ca s
43 1.419460 1 Ca dyy 45 1.417866 1 Ca dzz
65 -1.317632 2 O s 40 1.273497 1 Ca dxx
8 1.061727 1 Ca s 25 -1.046386 1 Ca px
Vector 46 Occ=0.000000D+00 E= 1.000513D+00
MO Center= 5.2D-01, 1.8D-15, -2.5D-16, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.605728 1 Ca s 61 3.688116 2 O s
65 -2.769763 2 O s 5 -1.745351 1 Ca s
40 -1.693821 1 Ca dxx 43 -1.697265 1 Ca dyy
45 -1.697861 1 Ca dzz 57 -1.319564 2 O s
7 1.059284 1 Ca s 28 0.877882 1 Ca px
Vector 47 Occ=0.000000D+00 E= 1.100714D+00
MO Center= 1.4D+00, -1.6D-16, 7.3D-17, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.590871 2 O py 59 -0.827194 2 O py
67 -0.818565 2 O py 64 0.555581 2 O pz
60 -0.287843 2 O pz 68 -0.285811 2 O pz
55 -0.247837 2 O py 26 -0.228413 1 Ca py
29 0.157245 1 Ca py 35 -0.141834 1 Ca dxy
Vector 48 Occ=0.000000D+00 E= 1.107775D+00
MO Center= 1.4D+00, -6.1D-16, 3.3D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.570362 2 O pz 60 -0.866323 2 O pz
68 -0.806770 2 O pz 63 -0.547590 2 O py
59 0.303136 2 O py 67 0.281383 2 O py
56 -0.247370 2 O pz 27 -0.214217 1 Ca pz
30 0.151984 1 Ca pz 36 -0.138521 1 Ca dxz
Vector 49 Occ=0.000000D+00 E= 1.260908D+00
MO Center= 1.2D+00, 5.4D-17, -9.6D-16, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.738074 1 Ca s 6 3.916201 1 Ca s
61 3.255135 2 O s 65 -2.533366 2 O s
5 -2.219547 1 Ca s 46 -2.106184 1 Ca dxx
40 -2.069410 1 Ca dxx 62 -2.001858 2 O px
49 -1.937856 1 Ca dyy 51 -1.930951 1 Ca dzz
Vector 50 Occ=0.000000D+00 E= 1.552269D+00
MO Center= 1.4D+00, -4.6D-16, -6.1D-16, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.316377 2 O dyz 78 -0.570291 2 O dyy
80 0.568942 2 O dzz 50 -0.127380 1 Ca dyz
51 -0.055525 1 Ca dzz 49 0.054915 1 Ca dyy
38 0.027477 1 Ca dyz
Vector 51 Occ=0.000000D+00 E= 1.564780D+00
MO Center= 1.4D+00, 4.3D-17, 4.9D-16, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.140353 2 O dyz 78 0.695729 2 O dyy
80 -0.621972 2 O dzz 6 -0.163709 1 Ca s
61 -0.122426 2 O s 50 -0.110175 1 Ca dyz
7 -0.100708 1 Ca s 51 0.086049 1 Ca dzz
5 0.073974 1 Ca s 43 0.067401 1 Ca dyy
Vector 52 Occ=0.000000D+00 E= 1.592793D+00
MO Center= 1.3D+00, 2.4D-16, -3.0D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.391422 2 O dxz 76 -1.062168 2 O dxy
48 0.506104 1 Ca dxz 47 -0.390791 1 Ca dxy
36 0.315143 1 Ca dxz 42 -0.306268 1 Ca dxz
35 -0.240365 1 Ca dxy 41 0.233921 1 Ca dxy
68 -0.233268 2 O pz 27 0.212865 1 Ca pz
Vector 53 Occ=0.000000D+00 E= 1.592991D+00
MO Center= 1.3D+00, 1.1D-15, 8.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.391588 2 O dxy 77 1.062163 2 O dxz
47 0.518720 1 Ca dxy 48 0.391480 1 Ca dxz
35 0.314703 1 Ca dxy 41 -0.306783 1 Ca dxy
36 0.240411 1 Ca dxz 67 -0.237637 2 O py
42 -0.234034 1 Ca dxz 26 0.215764 1 Ca py
Vector 54 Occ=0.000000D+00 E= 1.819233D+00
MO Center= 4.8D-01, 2.8D-16, -1.3D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.665810 1 Ca s 65 2.175706 2 O s
7 -1.275534 1 Ca s 25 -1.144936 1 Ca px
28 -1.140848 1 Ca px 43 -1.109282 1 Ca dyy
45 -1.114478 1 Ca dzz 5 -1.042279 1 Ca s
46 -0.914768 1 Ca dxx 34 -0.876202 1 Ca dxx
Vector 55 Occ=0.000000D+00 E= 2.108348D+00
MO Center= -5.7D-01, -3.2D-16, -4.4D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -2.283147 1 Ca dyz 38 2.084727 1 Ca dyz
50 0.718554 1 Ca dyz 45 -0.064433 1 Ca dzz
43 0.060496 1 Ca dyy 39 0.057188 1 Ca dzz
37 -0.056859 1 Ca dyy 79 -0.039718 2 O dyz
51 0.025866 1 Ca dzz
Vector 56 Occ=0.000000D+00 E= 2.108849D+00
MO Center= -5.7D-01, 6.3D-16, 1.4D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.144200 1 Ca dyy 45 1.139251 1 Ca dzz
37 1.042463 1 Ca dyy 39 -1.042044 1 Ca dzz
49 0.367755 1 Ca dyy 51 -0.351581 1 Ca dzz
44 -0.124865 1 Ca dyz 38 0.114010 1 Ca dyz
50 0.039275 1 Ca dyz 7 -0.032305 1 Ca s
Vector 57 Occ=0.000000D+00 E= 2.178415D+00
MO Center= -4.6D-01, -2.6D-16, -3.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.175092 1 Ca dxz 36 -1.921715 1 Ca dxz
41 -0.814193 1 Ca dxy 48 -0.757759 1 Ca dxz
35 0.719341 1 Ca dxy 77 0.350912 2 O dxz
47 0.283670 1 Ca dxy 68 0.230093 2 O pz
76 -0.131315 2 O dxy 64 -0.127520 2 O pz
Vector 58 Occ=0.000000D+00 E= 2.182048D+00
MO Center= -4.6D-01, -1.5D-15, 3.7D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.176954 1 Ca dxy 35 -1.920335 1 Ca dxy
42 0.814863 1 Ca dxz 47 -0.761969 1 Ca dxy
36 -0.718814 1 Ca dxz 76 0.350197 2 O dxy
48 -0.285195 1 Ca dxz 67 0.230061 2 O py
77 0.131123 2 O dxz 63 -0.127429 2 O py
Vector 59 Occ=0.000000D+00 E= 2.581431D+00
MO Center= -1.4D-02, 2.2D-16, 1.8D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.699669 1 Ca s 61 2.428615 2 O s
40 -2.169698 1 Ca dxx 65 -1.660138 2 O s
62 -1.067117 2 O px 34 1.012342 1 Ca dxx
25 -0.995011 1 Ca px 28 0.891143 1 Ca px
6 0.848100 1 Ca s 80 -0.828696 2 O dzz
Vector 60 Occ=0.000000D+00 E= 2.990922D+00
MO Center= 1.4D+00, 6.9D-17, 3.3D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 6.922540 2 O s 65 -2.301598 2 O s
78 -2.295624 2 O dyy 80 -2.298789 2 O dzz
75 -2.249265 2 O dxx 7 0.902712 1 Ca s
57 -0.727532 2 O s 66 0.459787 2 O px
53 -0.386542 2 O s 28 0.352335 1 Ca px
Vector 61 Occ=0.000000D+00 E= 4.095183D+00
MO Center= -6.8D-01, 1.7D-15, 7.8D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 25.015321 1 Ca s 5 -13.547596 1 Ca s
40 -6.235477 1 Ca dxx 43 -5.903649 1 Ca dyy
45 -5.903399 1 Ca dzz 7 2.971103 1 Ca s
37 -1.684622 1 Ca dyy 39 -1.684759 1 Ca dzz
4 1.580640 1 Ca s 34 -1.518018 1 Ca dxx
Vector 62 Occ=0.000000D+00 E= 4.187878D+00
MO Center= -5.7D-01, 2.4D-14, -6.7D-14, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.337135 1 Ca pz 21 -2.011331 1 Ca pz
27 -1.173841 1 Ca pz 23 -0.867148 1 Ca py
20 0.746267 1 Ca py 14 0.595239 1 Ca pz
26 0.435528 1 Ca py 30 0.376795 1 Ca pz
13 -0.220852 1 Ca py 33 -0.202571 1 Ca pz
Vector 63 Occ=0.000000D+00 E= 4.188978D+00
MO Center= -5.7D-01, -2.6D-14, -9.6D-15, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.337204 1 Ca py 20 -2.011260 1 Ca py
26 -1.173716 1 Ca py 24 0.867177 1 Ca pz
21 -0.746240 1 Ca pz 13 0.595164 1 Ca py
27 -0.435489 1 Ca pz 29 0.375893 1 Ca py
14 0.220824 1 Ca pz 32 -0.202391 1 Ca py
Vector 64 Occ=0.000000D+00 E= 4.333339D+00
MO Center= -4.4D-01, -4.2D-16, -1.1D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.250722 1 Ca s 5 -2.921104 1 Ca s
22 2.703608 1 Ca px 19 -2.163861 1 Ca px
25 -1.718393 1 Ca px 40 -1.457131 1 Ca dxx
43 -1.284778 1 Ca dyy 45 -1.284740 1 Ca dzz
65 0.837607 2 O s 12 0.623813 1 Ca px
Vector 65 Occ=0.000000D+00 E= 5.098915D+00
MO Center= 1.4D+00, -2.2D-17, 1.2D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.434453 2 O py 55 -1.204694 2 O py
63 -0.828831 2 O py 60 0.511512 2 O pz
56 -0.429360 2 O pz 67 0.337714 2 O py
64 -0.295653 2 O pz 68 0.120450 2 O pz
41 0.078711 1 Ca dxy 32 -0.057322 1 Ca py
Vector 66 Occ=0.000000D+00 E= 5.106272D+00
MO Center= 1.4D+00, -1.7D-16, 4.1D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.420524 2 O pz 56 -1.210111 2 O pz
64 -0.813540 2 O pz 59 -0.506183 2 O py
55 0.431430 2 O py 68 0.332100 2 O pz
63 0.289793 2 O py 67 -0.118314 2 O py
42 0.075996 1 Ca dxz 33 -0.056709 1 Ca pz
Vector 67 Occ=0.000000D+00 E= 5.193861D+00
MO Center= 1.4D+00, 2.7D-16, -1.0D-16, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.816390 1 Ca s 58 1.612015 2 O px
54 -1.284752 2 O px 62 -1.151955 2 O px
61 0.984229 2 O s 66 0.608034 2 O px
46 -0.537993 1 Ca dxx 65 -0.509755 2 O s
6 -0.389954 1 Ca s 49 -0.389114 1 Ca dyy
Vector 68 Occ=0.000000D+00 E= 6.808776D+00
MO Center= 1.4D+00, 8.3D-16, -1.8D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.626001 2 O dyz 79 -0.741702 2 O dyz
74 0.546138 2 O dzz 72 -0.528592 2 O dyy
80 -0.250603 2 O dzz 78 0.240356 2 O dyy
50 0.047144 1 Ca dyz
Vector 69 Occ=0.000000D+00 E= 6.810262D+00
MO Center= 1.4D+00, -2.0D-15, -1.5D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.065508 2 O dyz 72 0.878920 2 O dyy
74 -0.738685 2 O dzz 79 -0.483022 2 O dyz
78 -0.407884 2 O dyy 80 0.326517 2 O dzz
6 0.191423 1 Ca s 69 -0.123300 2 O dxx
5 -0.096551 1 Ca s 40 -0.089289 1 Ca dxx
Vector 70 Occ=0.000000D+00 E= 6.810688D+00
MO Center= 1.4D+00, 9.1D-16, 3.4D-15, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.839962 2 O dxy 76 -0.886893 2 O dxy
71 0.670954 2 O dxz 77 -0.323408 2 O dxz
47 -0.133200 1 Ca dxy 26 -0.093132 1 Ca py
23 0.090992 1 Ca py 41 -0.082091 1 Ca dxy
67 0.066101 2 O py 35 0.052620 1 Ca dxy
Vector 71 Occ=0.000000D+00 E= 6.850748D+00
MO Center= 1.4D+00, -1.5D-16, 3.6D-16, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.839961 2 O dxz 77 -0.887362 2 O dxz
70 -0.670953 2 O dxy 76 0.323584 2 O dxy
48 -0.133276 1 Ca dxz 27 -0.092983 1 Ca pz
24 0.090583 1 Ca pz 42 -0.082144 1 Ca dxz
68 0.066013 2 O pz 36 0.052571 1 Ca dxz
Vector 72 Occ=0.000000D+00 E= 7.063230D+00
MO Center= 1.4D+00, 1.1D-16, -6.0D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.632920 1 Ca s 69 -1.145860 2 O dxx
5 -0.848123 1 Ca s 40 -0.773831 1 Ca dxx
61 0.723057 2 O s 74 0.658374 2 O dzz
75 0.559061 2 O dxx 80 -0.543513 2 O dzz
25 -0.495903 1 Ca px 72 0.491671 2 O dyy
Vector 73 Occ=0.000000D+00 E= 1.687930D+01
MO Center= -4.6D-01, 1.5D-17, -1.8D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 35.944768 1 Ca s 5 -9.826116 1 Ca s
40 -7.759140 1 Ca dxx 43 -7.631985 1 Ca dyy
45 -7.631998 1 Ca dzz 37 -6.894460 1 Ca dyy
39 -6.894440 1 Ca dzz 34 -6.839772 1 Ca dxx
3 -4.430766 1 Ca s 4 4.144339 1 Ca s
Vector 74 Occ=0.000000D+00 E= 1.736113D+01
MO Center= 1.3D+00, -1.5D-17, -3.4D-17, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.021764 1 Ca s 57 7.808283 2 O s
61 4.799849 2 O s 69 -3.216360 2 O dxx
72 -3.206562 2 O dyy 74 -3.208921 2 O dzz
5 -2.523611 1 Ca s 78 -2.418375 2 O dyy
80 -2.417733 2 O dzz 75 -2.377908 2 O dxx
Vector 75 Occ=0.000000D+00 E= 3.241199D+01
MO Center= -5.7D-01, 1.0D-16, -1.8D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 94.588466 1 Ca s 34 -27.668259 1 Ca dxx
37 -27.738112 1 Ca dyy 39 -27.738103 1 Ca dzz
40 -19.252803 1 Ca dxx 43 -19.080060 1 Ca dyy
45 -19.080060 1 Ca dzz 4 -5.384707 1 Ca s
3 -3.870501 1 Ca s 7 3.392374 1 Ca s
Vector 76 Occ=0.000000D+00 E= 6.523442D+01
MO Center= 1.4D+00, 3.5D-18, -4.7D-18, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 5.280265 2 O s 61 4.468281 2 O s
53 -4.185929 2 O s 52 2.682601 2 O s
6 2.251471 1 Ca s 69 -2.183808 2 O dxx
72 -2.178389 2 O dyy 74 -2.178086 2 O dzz
78 -2.059218 2 O dyy 80 -2.059477 2 O dzz
Vector 77 Occ=0.000000D+00 E= 1.089831D+02
MO Center= -5.7D-01, -6.7D-17, -2.8D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.049850 1 Ca py 13 -0.722777 1 Ca py
20 0.583615 1 Ca py 23 -0.420842 1 Ca py
11 0.387300 1 Ca pz 14 -0.266640 1 Ca pz
21 0.215301 1 Ca pz 26 0.183776 1 Ca py
24 -0.155253 1 Ca pz 27 0.067797 1 Ca pz
Vector 78 Occ=0.000000D+00 E= 1.089833D+02
MO Center= -5.7D-01, 2.1D-17, -5.6D-17, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.049850 1 Ca pz 14 -0.722773 1 Ca pz
21 0.583609 1 Ca pz 24 -0.420837 1 Ca pz
10 -0.387300 1 Ca py 13 0.266638 1 Ca py
20 -0.215299 1 Ca py 27 0.183776 1 Ca pz
23 0.155251 1 Ca py 26 -0.067797 1 Ca py
Vector 79 Occ=0.000000D+00 E= 1.091042D+02
MO Center= -5.7D-01, 2.6D-18, 1.2D-18, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.119440 1 Ca px 12 -0.773852 1 Ca px
19 0.639933 1 Ca px 6 -0.514842 1 Ca s
22 -0.494428 1 Ca px 25 0.267804 1 Ca px
65 -0.160083 2 O s 40 0.123521 1 Ca dxx
37 0.117241 1 Ca dyy 39 0.117240 1 Ca dzz
Vector 80 Occ=0.000000D+00 E= 3.399651D+02
MO Center= -5.7D-01, 5.1D-18, 9.0D-18, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 22.746026 1 Ca s 34 -7.231177 1 Ca dxx
37 -7.244150 1 Ca dyy 39 -7.244150 1 Ca dzz
40 -4.567831 1 Ca dxx 43 -4.535181 1 Ca dyy
45 -4.535181 1 Ca dzz 4 -2.737773 1 Ca s
5 2.485818 1 Ca s 2 -2.028899 1 Ca s
Final MO vectors
----------------
global array: alpha evecs[1:80,1:80], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.38434 0.00000 -0.12109 0.00000 -0.00000 -0.00001
2 0.68497 -0.00002 -0.34110 -0.00000 0.00000 0.00000
3 0.03342 -0.00015 0.52637 -0.00000 0.00000 0.00008
4 -0.01933 -0.00001 0.56998 -0.00000 -0.00000 0.00022
5 0.02131 -0.00036 0.09030 -0.00000 0.00000 0.00032
6 0.02671 0.00276 -0.09960 0.00000 -0.00000 -0.00260
7 -0.00207 0.00251 -0.00506 -0.00000 -0.00000 0.00113
8 0.00055 0.00054 0.00160 0.00000 0.00000 -0.00012
9 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.09633
10 0.00000 0.00000 -0.00000 -0.03339 0.09034 -0.00000
11 -0.00000 -0.00000 -0.00000 0.09034 0.03339 -0.00000
12 -0.00001 0.00002 -0.00011 0.00000 0.00000 0.91752
13 0.00000 0.00000 0.00000 -0.31809 0.86056 -0.00000
14 -0.00000 -0.00000 -0.00000 0.86055 0.31810 -0.00000
15 -0.00010 -0.00008 -0.00031 -0.00000 -0.00000 0.00001
16 -0.00001 -0.00012 -0.00003 -0.00000 0.00000 -0.00003
17 -0.00000 0.00000 0.00000 0.00005 -0.00014 0.00000
18 0.00000 -0.00000 -0.00000 -0.00014 -0.00005 0.00000
19 0.00001 -0.00004 0.00011 0.00000 0.00000 0.07724
20 0.00000 0.00000 -0.00000 -0.02680 0.07246 -0.00000
21 0.00000 0.00000 -0.00000 0.07249 0.02678 -0.00000
22 -0.00004 -0.00003 -0.00023 -0.00000 -0.00000 -0.00573
23 0.00000 0.00000 0.00000 0.00187 -0.00506 0.00000
24 -0.00000 -0.00000 -0.00000 -0.00507 -0.00187 0.00000
25 0.00007 -0.00033 0.00027 0.00000 0.00000 0.00269
26 -0.00000 -0.00000 -0.00000 -0.00074 0.00200 -0.00000
27 0.00000 0.00000 -0.00000 0.00201 0.00074 -0.00000
28 -0.00008 0.00112 -0.00039 -0.00000 -0.00000 0.00055
29 -0.00000 0.00000 0.00000 0.00022 -0.00059 0.00000
30 -0.00000 -0.00000 -0.00000 -0.00059 -0.00022 0.00000
31 0.00002 0.00033 0.00009 0.00000 0.00000 0.00002
32 -0.00000 -0.00000 -0.00000 -0.00012 0.00032 -0.00000
33 0.00000 0.00000 0.00000 0.00032 0.00012 -0.00000
34 -0.01447 -0.00074 0.01054 -0.00000 0.00000 0.00063
35 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000
36 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000
37 -0.01445 -0.00069 0.01068 -0.00000 0.00000 0.00053
38 -0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00000
39 -0.01445 -0.00069 0.01071 -0.00000 0.00000 0.00052
40 -0.00457 -0.00077 0.02077 -0.00000 0.00000 0.00056
41 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
42 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000
43 -0.00462 -0.00068 0.02053 -0.00000 0.00000 0.00061
44 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000
45 -0.00462 -0.00068 0.02052 -0.00000 0.00000 0.00062
46 0.00052 -0.00036 0.00092 0.00000 0.00000 0.00076
47 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000
48 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000
49 0.00052 -0.00025 0.00098 0.00000 0.00000 -0.00009
50 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000
51 0.00052 -0.00024 0.00098 0.00000 0.00000 -0.00009
52 -0.00000 0.55390 -0.00000 0.00000 0.00000 -0.00001
53 0.00000 0.46426 0.00004 -0.00000 -0.00000 0.00006
54 0.00000 -0.00036 0.00000 0.00000 0.00000 -0.00002
55 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
56 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
57 0.00003 0.01987 0.00005 0.00000 0.00000 -0.00012
58 -0.00003 0.00030 -0.00002 -0.00000 -0.00000 0.00003
59 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000
60 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000
61 -0.00016 0.01937 -0.00058 0.00000 -0.00000 -0.00038
62 0.00009 -0.00071 0.00033 -0.00000 0.00000 0.00040
63 0.00000 0.00000 -0.00000 0.00002 -0.00006 0.00000
64 -0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00000
65 0.00015 -0.00617 0.00066 0.00000 0.00000 -0.00160
66 -0.00008 0.00129 -0.00036 -0.00000 -0.00000 0.00071
67 0.00000 0.00000 -0.00000 -0.00002 0.00006 -0.00000
68 0.00000 -0.00000 -0.00000 0.00006 0.00002 -0.00000
69 0.00002 -0.00613 0.00005 -0.00000 -0.00000 0.00006
70 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000
71 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000
72 0.00000 -0.00605 0.00003 -0.00000 -0.00000 0.00007
73 -0.00000 -0.00045 0.00000 -0.00000 0.00000 -0.00000
74 0.00000 -0.00552 0.00003 -0.00000 -0.00000 0.00007
75 -0.00001 -0.00812 -0.00003 -0.00000 -0.00000 -0.00001
76 -0.00000 -0.00000 0.00000 -0.00004 0.00010 -0.00000
77 -0.00000 -0.00000 -0.00000 0.00011 0.00004 -0.00000
78 0.00004 -0.00825 0.00016 -0.00000 0.00000 0.00011
79 0.00000 0.00013 0.00000 0.00000 -0.00000 0.00000
80 0.00004 -0.00840 0.00016 -0.00000 0.00000 0.00011
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 0.04248 -0.00077 -0.00000 0.00000 -0.00285 -0.00000
2 0.12748 -0.00225 -0.00000 -0.00000 -0.00861 0.00000
3 -0.26713 0.00515 -0.00000 -0.00000 0.01841 0.00000
4 -0.46857 0.00902 0.00000 0.00000 0.03290 -0.00000
5 0.59437 -0.01290 -0.00000 -0.00000 -0.04153 0.00000
6 0.59783 -0.02061 0.00000 0.00000 -0.06314 -0.00000
7 -0.01606 0.02385 0.00000 0.00000 0.04988 -0.00000
8 -0.00324 -0.00295 -0.00000 -0.00000 -0.00500 0.00000
9 0.00005 -0.02967 -0.00000 0.00000 0.01234 0.00000
10 -0.00000 -0.00000 0.01119 -0.03012 0.00000 -0.00071
11 0.00000 0.00000 -0.03011 -0.01119 0.00000 0.00192
12 0.00045 -0.30870 -0.00000 0.00000 0.12863 0.00000
13 -0.00000 -0.00000 0.11647 -0.31345 0.00000 -0.00741
14 0.00000 0.00000 -0.31338 -0.11650 0.00000 0.02002
15 0.00122 0.00016 0.00000 0.00000 0.00007 -0.00000
16 0.00036 0.00026 0.00000 0.00000 0.00027 -0.00000
17 -0.00000 -0.00000 0.00024 -0.00053 -0.00000 0.00010
18 0.00000 0.00000 -0.00065 -0.00020 0.00000 -0.00028
19 0.00032 0.26071 0.00000 -0.00000 -0.11240 -0.00000
20 0.00000 0.00000 -0.09822 0.26450 -0.00000 0.00659
21 0.00000 -0.00000 0.26427 0.09830 -0.00000 -0.01778
22 -0.00068 0.55054 0.00000 -0.00000 -0.23605 0.00000
23 -0.00000 0.00000 -0.20967 0.56404 0.00000 0.01713
24 -0.00000 -0.00000 0.56418 0.20963 -0.00000 -0.04629
25 -0.00550 0.25772 0.00000 -0.00000 -0.10575 -0.00000
26 0.00000 0.00000 -0.09697 0.26084 -0.00000 0.00104
27 -0.00000 -0.00000 0.26091 0.09694 -0.00000 -0.00276
28 0.00311 0.01094 0.00000 0.00000 0.01258 -0.00000
29 -0.00000 -0.00000 -0.00045 0.00159 -0.00000 -0.00595
30 0.00000 0.00000 0.00121 0.00059 0.00000 0.01615
31 -0.00109 -0.00146 -0.00000 -0.00000 -0.00177 0.00000
32 0.00000 -0.00000 -0.00048 0.00101 0.00000 -0.00048
33 -0.00000 -0.00000 0.00130 0.00038 -0.00000 0.00132
34 0.00568 0.00297 -0.00000 -0.00000 0.01559 0.00000
35 0.00000 -0.00000 0.00053 -0.00159 0.00000 -0.01837
36 0.00000 -0.00000 -0.00143 -0.00059 0.00000 0.04962
37 0.00833 0.00083 -0.00000 -0.00000 -0.00943 0.00000
38 -0.00034 0.00000 -0.00000 -0.00000 0.00002 -0.00000
39 0.00872 0.00082 -0.00000 -0.00000 -0.00945 0.00000
40 0.01987 -0.00151 -0.00000 -0.00000 0.02385 0.00000
41 0.00000 -0.00000 0.00189 -0.00606 0.00000 -0.02343
42 -0.00000 0.00000 -0.00507 -0.00225 0.00000 0.06331
43 0.02424 -0.00239 -0.00000 -0.00000 -0.00716 0.00000
44 -0.00044 -0.00030 -0.00000 0.00000 0.00006 -0.00000
45 0.02474 -0.00203 -0.00000 -0.00000 -0.00722 0.00000
46 0.01491 -0.00055 -0.00000 -0.00000 -0.00192 0.00000
47 0.00000 0.00000 0.00027 -0.00059 -0.00000 -0.02249
48 0.00000 0.00000 -0.00073 -0.00022 0.00000 0.06085
49 0.01512 -0.00452 -0.00000 -0.00000 -0.00998 0.00000
50 0.00002 -0.00012 -0.00000 0.00000 -0.00046 -0.00000
51 0.01509 -0.00439 -0.00000 -0.00000 -0.00947 0.00000
52 -0.00270 -0.03943 -0.00000 0.00000 -0.12017 0.00000
53 -0.00436 -0.06092 -0.00000 0.00000 -0.18547 -0.00000
54 -0.00365 -0.02263 -0.00000 0.00000 -0.00352 -0.00000
55 0.00000 0.00000 -0.00165 0.00403 -0.00000 -0.10491
56 0.00000 -0.00000 0.00444 0.00150 0.00000 0.28351
57 0.01163 0.17664 0.00000 -0.00000 0.54153 -0.00000
58 -0.00632 -0.03558 -0.00000 0.00000 -0.00692 -0.00000
59 0.00000 0.00000 -0.00248 0.00626 0.00000 -0.15187
60 -0.00000 -0.00000 0.00667 0.00233 0.00000 0.41051
61 0.00827 0.12796 0.00000 0.00000 0.45977 0.00000
62 -0.00523 -0.02578 -0.00000 0.00000 -0.03026 -0.00000
63 0.00000 0.00000 -0.00180 0.00388 -0.00000 -0.14905
64 0.00000 -0.00000 0.00484 0.00144 0.00000 0.40253
65 -0.00442 -0.01216 -0.00000 -0.00000 -0.00846 0.00000
66 0.00333 0.00982 0.00000 0.00000 0.02048 -0.00000
67 -0.00000 0.00000 0.00007 0.00015 0.00000 -0.01598
68 0.00000 0.00000 -0.00018 0.00005 -0.00000 0.04280
69 0.00039 0.00429 0.00000 -0.00000 0.01049 -0.00000
70 0.00000 0.00000 0.00025 -0.00071 0.00000 0.00039
71 -0.00000 0.00000 -0.00067 -0.00026 0.00000 -0.00105
72 -0.00026 0.00278 0.00000 -0.00000 0.01211 -0.00000
73 -0.00008 -0.00149 -0.00000 -0.00000 -0.00477 0.00000
74 -0.00016 0.00452 0.00000 -0.00000 0.01770 -0.00000
75 0.00198 0.01280 0.00000 -0.00000 0.01898 -0.00000
76 0.00000 -0.00000 0.00080 -0.00175 -0.00000 0.01169
77 0.00000 0.00000 -0.00216 -0.00065 -0.00000 -0.03161
78 -0.00082 0.00217 0.00000 -0.00000 0.00950 -0.00000
79 -0.00023 -0.00337 -0.00000 -0.00000 -0.01048 0.00000
80 -0.00055 0.00608 -0.00000 -0.00000 0.02166 -0.00000
13 14 15 16 17 18
----------- ----------- ----------- ----------- ----------- -----------
1 0.00454 -0.00000 -0.00802 0.00159 0.00000 0.00000
2 0.01377 0.00000 -0.02411 0.00480 0.00000 0.00000
3 -0.02930 0.00000 0.05398 -0.01067 -0.00000 0.00000
4 -0.05570 -0.00000 0.09755 -0.01919 -0.00000 -0.00000
5 0.08432 0.00000 -0.12180 0.02018 0.00000 0.00000
6 0.11564 -0.00000 -0.30717 0.05885 0.00000 -0.00000
7 -0.18220 -0.00000 0.31447 0.04071 0.00000 -0.00000
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3 0.00799 -0.00037 -0.00294 -0.00000 -0.00000 -0.02119
4 -0.00991 0.00084 0.00674 0.00000 0.00000 0.05930
5 -0.04683 -0.01208 -0.09655 -0.00000 -0.00000 -0.84812
6 -0.38995 0.02395 0.19142 0.00000 0.00000 1.63292
7 1.81639 -0.00212 -0.01741 -0.00000 0.00000 -0.14466
8 -0.34173 -0.00011 -0.00080 -0.00000 0.00000 0.01610
9 -0.00206 -0.00002 -0.00012 -0.00000 0.00000 -0.00080
10 -0.00000 0.00000 -0.00000 0.00082 -0.00029 -0.00000
11 -0.00000 0.00000 -0.00000 0.00030 0.00081 0.00000
12 -0.02661 -0.00014 -0.00112 -0.00000 0.00000 -0.00686
13 0.00000 0.00000 -0.00000 0.01005 -0.00362 0.00000
14 -0.00000 0.00000 -0.00000 0.00367 0.00994 -0.00000
15 0.02781 0.00000 0.00003 0.00000 -0.00000 -0.00302
16 0.00947 -0.00006 -0.00045 -0.00000 0.00000 -0.00729
17 0.00000 -0.00000 0.00000 0.00013 -0.00004 -0.00000
18 0.00000 0.00000 -0.00000 0.00005 0.00012 -0.00000
19 0.10737 0.00014 0.00106 0.00000 -0.00000 -0.00121
20 -0.00000 -0.00000 0.00000 -0.04593 0.01661 0.00000
21 0.00000 -0.00000 0.00000 -0.01675 -0.04555 -0.00000
22 -0.12756 0.00206 0.01650 0.00000 0.00000 0.15773
23 -0.00000 0.00000 -0.00000 0.09099 -0.03303 -0.00000
24 -0.00000 0.00000 -0.00000 0.03318 0.09058 0.00000
25 -0.15185 -0.00683 -0.05458 -0.00000 -0.00000 -0.49590
26 0.00000 -0.00000 0.00000 -0.09313 0.03391 -0.00000
27 0.00000 -0.00000 0.00000 -0.03396 -0.09298 -0.00000
28 0.15351 -0.00231 -0.01853 -0.00000 0.00000 -0.14662
29 0.00000 -0.00000 0.00000 -0.03143 0.01146 -0.00000
30 -0.00000 -0.00000 0.00000 -0.01146 -0.03143 0.00000
31 -0.06380 0.00019 0.00155 0.00000 -0.00000 0.02316
32 -0.00000 0.00000 0.00000 -0.00144 0.00052 0.00000
33 -0.00000 -0.00000 0.00000 -0.00053 -0.00142 0.00000
34 0.02562 0.00018 0.00148 0.00000 -0.00000 0.02497
35 -0.00000 0.00000 -0.00000 0.05262 -0.01917 0.00000
36 0.00000 0.00000 -0.00000 0.01919 0.05257 -0.00000
37 0.08702 -0.00322 -0.01475 -0.00000 -0.00000 -0.12976
38 -0.00010 0.00349 0.00232 0.00000 -0.00000 -0.00025
39 0.08714 -0.00091 -0.01827 -0.00000 -0.00000 -0.12946
40 -0.15555 -0.01118 -0.08929 -0.00000 -0.00000 -0.77383
41 -0.00000 -0.00000 0.00000 -0.08209 0.02996 -0.00000
42 0.00000 -0.00000 0.00000 -0.02993 -0.08214 -0.00000
43 -0.10454 -0.00100 -0.04935 -0.00000 -0.00000 -0.36529
44 0.00019 -0.01318 -0.00867 -0.00000 -0.00000 0.00104
45 -0.10475 -0.00971 -0.03618 -0.00000 -0.00000 -0.36650
46 -0.53799 -0.00216 -0.01721 -0.00000 -0.00000 -0.15546
47 0.00000 -0.00000 0.00000 -0.13320 0.04860 -0.00000
48 0.00000 -0.00000 0.00000 -0.04857 -0.13328 -0.00000
49 -0.38911 -0.01577 0.02215 0.00000 -0.00000 -0.00829
50 -0.00016 0.04714 0.03081 0.00000 0.00000 -0.00394
51 -0.38894 0.01543 -0.02468 -0.00000 -0.00000 -0.00368
52 -0.00671 0.00016 0.00132 0.00000 0.00000 -0.00362
53 -0.00289 0.00061 0.00495 0.00000 -0.00000 -0.00361
54 -1.28475 -0.00143 -0.01119 -0.00000 -0.00000 -0.09021
55 0.00000 0.00000 -0.00000 0.01220 -0.00460 0.00000
56 -0.00000 0.00000 -0.00000 0.00442 0.01253 -0.00000
57 -0.28604 -0.00465 -0.03733 -0.00000 -0.00000 -0.23706
58 1.61201 0.00304 0.02403 0.00000 0.00000 0.20435
59 -0.00000 -0.00000 0.00000 -0.01797 0.00677 -0.00000
60 0.00000 -0.00000 0.00000 -0.00652 -0.01849 -0.00000
61 0.98423 0.00431 0.03396 0.00000 0.00000 0.72306
62 -1.15195 -0.00642 -0.05112 -0.00000 -0.00000 -0.45951
63 0.00000 0.00000 -0.00000 0.02153 -0.00794 0.00000
64 -0.00000 0.00000 -0.00000 0.00783 0.02172 -0.00000
65 -0.50975 0.00537 0.04318 0.00000 -0.00000 0.25325
66 0.60803 -0.00153 -0.01238 -0.00000 0.00000 -0.08932
67 -0.00000 0.00000 -0.00000 0.06610 -0.02406 -0.00000
68 0.00000 0.00000 -0.00000 0.02411 0.06601 -0.00000
69 0.07002 -0.01544 -0.12330 -0.00000 -0.00000 -1.14586
70 -0.00000 0.00000 -0.00000 1.83996 -0.67095 0.00000
71 -0.00000 0.00000 -0.00000 0.67095 1.83996 -0.00000
72 -0.01749 -0.52859 0.87892 0.00000 -0.00000 0.49167
73 -0.00102 1.62600 1.06551 0.00000 0.00000 -0.14265
74 -0.01636 0.54614 -0.73868 -0.00000 0.00000 0.65837
75 -0.15661 0.01017 0.08140 0.00000 -0.00000 0.55906
76 0.00000 -0.00000 0.00000 -0.88689 0.32358 -0.00000
77 0.00000 -0.00000 0.00000 -0.32341 -0.88736 0.00000
78 -0.21972 0.24036 -0.40788 -0.00000 -0.00000 -0.46942
79 0.00064 -0.74170 -0.48302 -0.00000 -0.00000 0.06339
80 -0.22044 -0.25060 0.32652 0.00000 -0.00000 -0.54351
73 74 75 76 77 78
----------- ----------- ----------- ----------- ----------- -----------
1 0.11808 0.02788 -0.02866 -0.00050 0.00000 0.00000
2 0.21906 0.05957 -1.08922 -0.01956 0.00000 0.00000
3 -4.43077 -1.02779 -3.87050 -0.11575 0.00000 -0.00000
4 4.14434 1.05254 -5.38471 -0.05848 0.00000 0.00000
5 -9.82612 -2.52361 2.89609 -0.10645 -0.00000 -0.00000
6 35.94477 8.02176 94.58847 2.25147 -0.00000 0.00000
7 2.41371 1.07750 3.39237 0.61054 0.00000 -0.00000
8 -0.82493 -0.06307 -1.12286 0.09626 -0.00000 -0.00000
9 0.00036 0.00131 0.00149 0.00356 0.00000 -0.00000
10 0.00000 -0.00000 0.00000 0.00000 1.04985 -0.38730
11 -0.00000 0.00000 0.00000 0.00000 0.38730 1.04985
12 0.00320 0.00966 0.00627 0.00286 -0.00000 0.00000
13 -0.00000 -0.00000 0.00000 -0.00000 -0.72278 0.26664
14 -0.00000 -0.00000 -0.00000 -0.00000 -0.26664 -0.72277
15 0.15819 0.01992 0.22280 -0.01136 -0.00000 -0.00000
16 0.02129 -0.02364 0.02306 -0.02688 0.00000 -0.00000
17 0.00000 -0.00000 0.00000 0.00000 -0.01391 0.00513
18 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 -0.01391
19 -0.02267 -0.04166 -0.04141 -0.01655 0.00000 -0.00000
20 0.00000 0.00000 0.00000 0.00000 0.58361 -0.21530
21 0.00000 0.00000 0.00000 0.00000 0.21530 0.58361
22 0.07978 0.04884 0.11990 0.00626 -0.00000 0.00000
23 0.00000 0.00000 0.00000 -0.00000 -0.42084 0.15525
24 -0.00000 -0.00000 -0.00000 -0.00000 -0.15525 -0.42084
25 -0.12950 -0.11259 -0.20464 -0.06984 0.00000 -0.00000
26 -0.00000 0.00000 -0.00000 0.00000 0.18378 -0.06780
27 0.00000 0.00000 0.00000 0.00000 0.06780 0.18378
28 0.14478 0.26393 0.30067 0.24680 0.00000 -0.00000
29 -0.00000 -0.00000 0.00000 -0.00000 -0.05961 0.02199
30 -0.00000 -0.00000 -0.00000 -0.00000 -0.02199 -0.05961
31 -0.06469 0.06383 -0.07251 0.07273 -0.00000 -0.00000
32 -0.00000 0.00000 -0.00000 0.00000 0.03282 -0.01211
33 0.00000 0.00000 0.00000 0.00000 0.01211 0.03282
34 -6.83977 -1.42875 -27.66826 -0.61946 0.00000 -0.00000
35 0.00000 -0.00000 0.00000 -0.00000 -0.00109 0.00040
36 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 -0.00109
37 -6.89446 -1.42760 -27.73811 -0.60411 0.00000 -0.00000
38 -0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00000
39 -6.89444 -1.42763 -27.73810 -0.60411 0.00000 -0.00000
40 -7.75914 -1.77052 -19.25280 -0.49284 0.00000 -0.00000
41 0.00000 -0.00000 -0.00000 0.00000 0.00199 -0.00073
42 -0.00000 0.00000 0.00000 -0.00000 0.00073 0.00199
43 -7.63199 -1.74623 -19.08006 -0.48647 0.00000 -0.00000
44 0.00001 -0.00004 0.00000 -0.00000 0.00000 0.00000
45 -7.63200 -1.74619 -19.08006 -0.48647 0.00000 -0.00000
46 -0.43954 -0.18650 -0.54184 -0.08909 0.00000 0.00000
47 -0.00000 0.00000 0.00000 -0.00000 0.00102 -0.00037
48 -0.00000 -0.00000 0.00000 -0.00000 0.00038 0.00102
49 -0.47541 -0.15838 -0.58707 -0.06368 -0.00000 0.00000
50 0.00003 0.00001 0.00001 -0.00002 -0.00000 -0.00000
51 -0.47544 -0.15838 -0.58708 -0.06366 -0.00000 0.00000
52 -0.00028 -0.02544 -0.02641 2.68260 -0.00000 -0.00000
53 0.45444 -1.95393 -0.00722 -4.18593 0.00000 0.00000
54 0.00215 -0.02022 -0.00416 -0.01608 -0.00000 0.00000
55 -0.00000 0.00000 0.00000 -0.00000 -0.00026 0.00010
56 0.00000 -0.00000 -0.00000 -0.00000 -0.00010 -0.00026
57 -1.89436 7.80828 -0.00461 5.28026 -0.00000 -0.00000
58 0.01002 0.06115 0.02132 0.05256 0.00000 -0.00000
59 0.00000 0.00000 -0.00000 0.00000 0.00165 -0.00061
60 -0.00000 0.00000 0.00000 0.00000 0.00061 0.00164
61 -0.80487 4.79985 0.46707 4.46828 -0.00000 -0.00000
62 -0.15097 -0.17711 -0.25584 -0.13994 -0.00000 0.00000
63 -0.00000 -0.00000 0.00000 0.00000 -0.00685 0.00253
64 0.00000 0.00000 -0.00000 -0.00000 -0.00253 -0.00685
65 -0.02359 -1.40854 -0.51720 -1.38318 -0.00000 0.00000
66 0.12684 0.29977 0.28463 0.28204 0.00000 -0.00000
67 0.00000 0.00000 0.00000 -0.00000 0.00596 -0.00220
68 -0.00000 0.00000 0.00000 0.00000 0.00220 0.00596
69 0.73058 -3.21636 -0.05017 -2.18381 0.00000 0.00000
70 0.00000 0.00000 0.00000 0.00000 -0.00355 0.00131
71 0.00000 -0.00000 0.00000 -0.00000 -0.00131 -0.00355
72 0.74553 -3.20656 -0.04524 -2.17839 0.00000 0.00000
73 -0.00056 0.00201 -0.00002 -0.00026 -0.00000 0.00000
74 0.74619 -3.20892 -0.04521 -2.17809 0.00000 0.00000
75 0.58440 -2.37791 0.00625 -2.04162 0.00000 0.00000
76 -0.00000 -0.00000 -0.00000 -0.00000 0.01193 -0.00440
77 -0.00000 0.00000 0.00000 0.00000 0.00440 0.01193
78 0.47724 -2.41837 -0.13763 -2.05922 0.00000 0.00000
79 0.00019 -0.00055 0.00003 0.00022 0.00000 -0.00000
80 0.47701 -2.41773 -0.13767 -2.05948 0.00000 0.00000
79 80
----------- -----------
1 0.00025 1.45046
2 0.00325 -2.02890
3 0.02452 0.49258
4 0.00413 -2.73777
5 0.07349 2.48582
6 -0.51484 22.74603
7 0.10547 0.64897
8 -0.01065 -0.22036
9 1.11944 -0.00072
10 -0.00000 -0.00000
11 0.00000 -0.00000
12 -0.77385 0.00183
13 0.00000 -0.00000
14 -0.00000 -0.00000
15 0.00098 0.04431
16 -0.00273 0.00466
17 0.00000 0.00000
18 -0.00000 0.00000
19 0.63993 -0.00837
20 -0.00000 -0.00000
21 0.00000 -0.00000
22 -0.49443 0.02335
23 0.00000 0.00000
24 -0.00000 0.00000
25 0.26780 -0.03949
26 -0.00000 -0.00000
27 0.00000 -0.00000
28 0.05696 0.06154
29 0.00000 0.00000
30 -0.00000 0.00000
31 0.00197 -0.01461
32 -0.00000 -0.00000
33 0.00000 -0.00000
34 0.11151 -7.23118
35 0.00000 -0.00000
36 0.00000 -0.00000
37 0.11724 -7.24415
38 0.00000 -0.00000
39 0.11724 -7.24415
40 0.12352 -4.56783
41 -0.00000 0.00000
42 -0.00000 0.00000
43 0.11198 -4.53518
44 -0.00000 -0.00000
45 0.11199 -4.53518
46 0.08390 -0.09612
47 0.00000 0.00000
48 0.00000 0.00000
49 -0.00689 -0.10543
50 -0.00000 0.00000
51 -0.00689 -0.10543
52 -0.01239 0.00680
53 0.02626 -0.01714
54 -0.00169 -0.00045
55 -0.00000 -0.00000
56 0.00000 0.00000
57 -0.03952 0.01130
58 0.00224 0.00244
59 0.00000 0.00000
60 -0.00000 -0.00000
61 -0.07866 0.10194
62 0.05667 -0.04933
63 0.00000 0.00000
64 0.00000 0.00000
65 -0.16008 -0.10767
66 0.07045 0.05789
67 -0.00000 -0.00000
68 -0.00000 -0.00000
69 0.02226 -0.01345
70 0.00000 0.00000
71 0.00000 0.00000
72 0.01999 -0.01403
73 0.00000 -0.00000
74 0.01998 -0.01403
75 0.00272 -0.00468
76 -0.00000 0.00000
77 -0.00000 0.00000
78 0.02846 -0.03155
79 -0.00000 0.00000
80 0.02847 -0.03155
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.995 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 15 16 18 17 19 22
overlap 0.994 0.934 0.999 0.999 0.999 1.000 0.985 1.000 0.998 0.984
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 21 23 24 27 26 25 28 29 30
overlap 0.999 0.994 0.948 0.949 0.947 0.999 0.995 0.999 0.999 0.965
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 33 32 34 35 36 37 39 38 40
overlap 0.991 0.996 0.958 0.994 0.994 0.979 0.979 1.000 0.999 1.000
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 43 42 44 45 46 48 47 49 51
overlap 0.999 0.995 0.996 0.999 0.999 0.999 0.995 1.000 0.999 0.995
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 0.999 0.956 0.956 0.998 0.998 0.998 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 66 65 67 69 68 71
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.970 0.993 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 78 77 79 80
overlap 1.000 0.977 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7535 (Exact = 0.7500)
center of mass
--------------
x = 0.00047489 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 162.161754676929 0.000000000000
0.000000000000 0.000000000000 162.161754676929
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -14.000000 -13.000000 28.000000
1 1 0 0 -4.055081 -3.350686 -0.704395 0.000000
1 0 1 0 0.000000 -0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -14.590753 -51.489617 -44.222130 81.120994
2 1 1 0 0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -10.919784 -5.653438 -5.266345 0.000000
2 0 1 1 -0.397343 -0.025432 -0.371910 0.000000
2 0 0 2 -9.985944 -5.592880 -4.393064 0.000000
Task times cpu: 16.7s wall: 16.9s
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-107950.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 14 is plotted
max element 0.48611145838996733
Task times cpu: 2.0s wall: 2.0s
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-107950.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 15 is plotted
max element 0.14438041695758094
Task times cpu: 1.9s wall: 2.0s
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-107950.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 13 is plotted
max element 0.47112802077573274
Task times cpu: 1.9s wall: 2.0s
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-107950.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 14 is plotted
max element 0.37178145525727885
Task times cpu: 1.9s wall: 2.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 607 607 3617 2029 518 0 0 1387
number of processes/call 2.59e+00 2.00e+00 6.58e+00 0.00e+00 0.00e+00
bytes total: 5.01e+07 1.36e+07 1.91e+07 0.00e+00 0.00e+00 1.11e+04
bytes remote: 2.39e+07 4.02e+06 1.13e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1474096 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 51
current total bytes 0 0
maximum total bytes 80120 29325048
maximum total K-bytes 81 29326
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 24.5s wall: 25.0s
# MYMACHINENAME: Eric Bylaska - arrow11.emsl.pnl.gov :MYMACHINENAME